 vasp.6.2.0 18Jan21 (build Feb 10 2021 15:28:22) gamma-only                     
  
 executed on             LinuxIFC date 2022.05.26  13:21:44
 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: vac_1_Ti[0.         0.16666667 0.25
  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  0.000  0.500  0.250-  46 1.93  47 1.93  64 1.93  70 1.93  37 1.98  55 1.98
   2  0.000  0.833  0.250-  47 1.93  45 1.93  65 1.93  71 1.93  38 1.98  56 1.98
   3  0.333  0.167  0.250-  49 1.93  63 1.93  48 1.93  66 1.93  39 1.98  57 1.98
   4  0.333  0.500  0.250-  64 1.93  50 1.93  49 1.93  67 1.93  40 1.98  58 1.98
   5  0.333  0.833  0.250-  50 1.93  65 1.93  48 1.93  68 1.93  41 1.98  59 1.98
   6  0.667  0.167  0.250-  52 1.93  69 1.93  66 1.93  51 1.93  42 1.98  60 1.98
   7  0.667  0.500  0.250-  70 1.93  53 1.93  67 1.93  52 1.93  43 1.98  61 1.98
   8  0.667  0.833  0.250-  53 1.93  71 1.93  68 1.93  51 1.93  44 1.98  62 1.98
   9  0.000  0.000  0.000-  36 1.93  38 1.93  90 1.93  96 1.93  45 1.98  99 1.98
  10  0.000  0.333  0.000-  36 1.93  37 1.93  91 1.93  97 1.93  46 1.98 100 1.98
  11  0.000  0.667  0.000-  38 1.93  37 1.93  92 1.93  98 1.93  47 1.98 101 1.98
  12  0.333  0.000  0.000-  90 1.93  41 1.93  39 1.93  93 1.93  48 1.98 102 1.98
  13  0.333  0.333  0.000-  39 1.93  91 1.93  40 1.93  94 1.93  49 1.98 103 1.98
  14  0.333  0.667  0.000-  41 1.93  92 1.93  40 1.93  95 1.93  50 1.98 104 1.98
  15  0.667  0.000  0.000-  96 1.93  44 1.93  93 1.93  42 1.93  51 1.98 105 1.98
  16  0.667  0.333  0.000-  42 1.93  97 1.93  94 1.93  43 1.93  52 1.98 106 1.98
  17  0.667  0.667  0.000-  44 1.93  98 1.93  95 1.93  43 1.93  53 1.98 107 1.98
  18  0.167  0.000  0.750- 102 1.93  83 1.93  99 1.93  81 1.93  72 1.98  90 1.98
  19  0.167  0.333  0.750-  81 1.93 103 1.93 100 1.93  82 1.93  73 1.98  91 1.98
  20  0.167  0.667  0.750-  83 1.93 104 1.93 101 1.93  82 1.93  74 1.98  92 1.98
  21  0.500  0.000  0.750-  84 1.93  86 1.93 102 1.93 105 1.93  75 1.98  93 1.98
  22  0.500  0.333  0.750-  84 1.93  85 1.93 103 1.93 106 1.93  76 1.98  94 1.98
  23  0.500  0.667  0.750-  86 1.93  85 1.93 104 1.93 107 1.93  77 1.98  95 1.98
  24  0.833  0.000  0.750- 105 1.93  89 1.93  99 1.93  87 1.93  78 1.98  96 1.98
  25  0.833  0.333  0.750-  87 1.93 106 1.93 100 1.93  88 1.93  79 1.98  97 1.98
  26  0.833  0.667  0.750-  89 1.93 107 1.93 101 1.93  88 1.93  80 1.98  98 1.98
  27  0.167  0.167  0.500-  57 1.93  73 1.93  72 1.93  54 1.93  63 1.98  81 1.98
  28  0.167  0.500  0.500-  58 1.93  55 1.93  73 1.93  74 1.93  64 1.98  82 1.98
  29  0.167  0.833  0.500-  59 1.93  74 1.93  72 1.93  56 1.93  65 1.98  83 1.98
  30  0.500  0.167  0.500-  76 1.93  60 1.93  75 1.93  57 1.93  66 1.98  84 1.98
  31  0.500  0.500  0.500-  58 1.93  61 1.93  76 1.93  77 1.93  67 1.98  85 1.98
  32  0.500  0.833  0.500-  77 1.93  62 1.93  75 1.93  59 1.93  68 1.98  86 1.98
  33  0.833  0.167  0.500-  60 1.93  79 1.93  78 1.93  54 1.93  69 1.98  87 1.98
  34  0.833  0.500  0.500-  61 1.93  55 1.93  79 1.93  80 1.93  70 1.98  88 1.98
  35  0.833  0.833  0.500-  62 1.93  80 1.93  78 1.93  56 1.93  71 1.98  89 1.98
  36  0.000  0.167  0.043-  10 1.93   9 1.93
  37  0.000  0.500  0.043-  10 1.93  11 1.93   1 1.98
  38  0.000  0.833  0.043-  11 1.93   9 1.93   2 1.98
  39  0.333  0.167  0.043-  13 1.93  12 1.93   3 1.98
  40  0.333  0.500  0.043-  13 1.93  14 1.93   4 1.98
  41  0.333  0.833  0.043-  14 1.93  12 1.93   5 1.98
  42  0.667  0.167  0.043-  16 1.93  15 1.93   6 1.98
  43  0.667  0.500  0.043-  16 1.93  17 1.93   7 1.98
  44  0.667  0.833  0.043-  17 1.93  15 1.93   8 1.98
  45  0.000  0.000  0.207-   2 1.93   9 1.98
  46  0.000  0.333  0.207-   1 1.93  10 1.98
  47  0.000  0.667  0.207-   2 1.93   1 1.93  11 1.98
  48  0.333  0.000  0.207-   3 1.93   5 1.93  12 1.98
  49  0.333  0.333  0.207-   3 1.93   4 1.93  13 1.98
  50  0.333  0.667  0.207-   5 1.93   4 1.93  14 1.98
  51  0.667  0.000  0.207-   6 1.93   8 1.93  15 1.98
  52  0.667  0.333  0.207-   6 1.93   7 1.93  16 1.98
  53  0.667  0.667  0.207-   8 1.93   7 1.93  17 1.98
  54  0.000  0.167  0.457-  27 1.93  33 1.93
  55  0.000  0.500  0.457-  28 1.93  34 1.93   1 1.98
  56  0.000  0.833  0.457-  29 1.93  35 1.93   2 1.98
  57  0.333  0.167  0.457-  27 1.93  30 1.93   3 1.98
  58  0.333  0.500  0.457-  28 1.93  31 1.93   4 1.98
  59  0.333  0.833  0.457-  29 1.93  32 1.93   5 1.98
  60  0.667  0.167  0.457-  33 1.93  30 1.93   6 1.98
  61  0.667  0.500  0.457-  34 1.93  31 1.93   7 1.98
  62  0.667  0.833  0.457-  35 1.93  32 1.93   8 1.98
  63  0.167  0.167  0.293-   3 1.93  27 1.98
  64  0.167  0.500  0.293-   4 1.93   1 1.93  28 1.98
  65  0.167  0.833  0.293-   5 1.93   2 1.93  29 1.98
  66  0.500  0.167  0.293-   3 1.93   6 1.93  30 1.98
  67  0.500  0.500  0.293-   4 1.93   7 1.93  31 1.98
  68  0.500  0.833  0.293-   5 1.93   8 1.93  32 1.98
  69  0.833  0.167  0.293-   6 1.93  33 1.98
  70  0.833  0.500  0.293-   7 1.93   1 1.93  34 1.98
  71  0.833  0.833  0.293-   8 1.93   2 1.93  35 1.98
  72  0.167  0.000  0.543-  27 1.93  29 1.93  18 1.98
  73  0.167  0.333  0.543-  27 1.93  28 1.93  19 1.98
  74  0.167  0.667  0.543-  29 1.93  28 1.93  20 1.98
  75  0.500  0.000  0.543-  30 1.93  32 1.93  21 1.98
  76  0.500  0.333  0.543-  30 1.93  31 1.93  22 1.98
  77  0.500  0.667  0.543-  32 1.93  31 1.93  23 1.98
  78  0.833  0.000  0.543-  33 1.93  35 1.93  24 1.98
  79  0.833  0.333  0.543-  33 1.93  34 1.93  25 1.98
  80  0.833  0.667  0.543-  35 1.93  34 1.93  26 1.98
  81  0.167  0.167  0.707-  19 1.93  18 1.93  27 1.98
  82  0.167  0.500  0.707-  19 1.93  20 1.93  28 1.98
  83  0.167  0.833  0.707-  20 1.93  18 1.93  29 1.98
  84  0.500  0.167  0.707-  22 1.93  21 1.93  30 1.98
  85  0.500  0.500  0.707-  22 1.93  23 1.93  31 1.98
  86  0.500  0.833  0.707-  23 1.93  21 1.93  32 1.98
  87  0.833  0.167  0.707-  25 1.93  24 1.93  33 1.98
  88  0.833  0.500  0.707-  25 1.93  26 1.93  34 1.98
  89  0.833  0.833  0.707-  26 1.93  24 1.93  35 1.98
  90  0.167  0.000  0.957-  12 1.93   9 1.93  18 1.98
  91  0.167  0.333  0.957-  13 1.93  10 1.93  19 1.98
  92  0.167  0.667  0.957-  14 1.93  11 1.93  20 1.98
  93  0.500  0.000  0.957-  12 1.93  15 1.93  21 1.98
  94  0.500  0.333  0.957-  13 1.93  16 1.93  22 1.98
  95  0.500  0.667  0.957-  14 1.93  17 1.93  23 1.98
  96  0.833  0.000  0.957-  15 1.93   9 1.93  24 1.98
  97  0.833  0.333  0.957-  16 1.93  10 1.93  25 1.98
  98  0.833  0.667  0.957-  17 1.93  11 1.93  26 1.98
  99  0.000  0.000  0.793-  18 1.93  24 1.93   9 1.98
 100  0.000  0.333  0.793-  19 1.93  25 1.93  10 1.98
 101  0.000  0.667  0.793-  20 1.93  26 1.93  11 1.98
 102  0.333  0.000  0.793-  18 1.93  21 1.93  12 1.98
 103  0.333  0.333  0.793-  19 1.93  22 1.93  13 1.98
 104  0.333  0.667  0.793-  20 1.93  23 1.93  14 1.98
 105  0.667  0.000  0.793-  24 1.93  21 1.93  15 1.98
 106  0.667  0.333  0.793-  25 1.93  22 1.93  16 1.98
 107  0.667  0.667  0.793-  26 1.93  23 1.93  17 1.98
 

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)
     0.000000000  0.500000000  0.250000000
     0.000000000  0.833333000  0.250000000
     0.333333000  0.166667000  0.250000000
     0.333333000  0.500000000  0.250000000
     0.333333000  0.833333000  0.250000000
     0.666667000  0.166667000  0.250000000
     0.666667000  0.500000000  0.250000000
     0.666667000  0.833333000  0.250000000
     0.000000000  0.000000000  0.000000000
     0.000000000  0.333333000  0.000000000
     0.000000000  0.666667000  0.000000000
     0.333333000  0.000000000  0.000000000
     0.333333000  0.333333000  0.000000000
     0.333333000  0.666667000  0.000000000
     0.666667000  0.000000000  0.000000000
     0.666667000  0.333333000  0.000000000
     0.666667000  0.666667000  0.000000000
     0.166667000  0.000000000  0.750000000
     0.166667000  0.333333000  0.750000000
     0.166667000  0.666667000  0.750000000
     0.500000000  0.000000000  0.750000000
     0.500000000  0.333333000  0.750000000
     0.500000000  0.666667000  0.750000000
     0.833333000  0.000000000  0.750000000
     0.833333000  0.333333000  0.750000000
     0.833333000  0.666667000  0.750000000
     0.166667000  0.166667000  0.500000000
     0.166667000  0.500000000  0.500000000
     0.166667000  0.833333000  0.500000000
     0.500000000  0.166667000  0.500000000
     0.500000000  0.500000000  0.500000000
     0.500000000  0.833333000  0.500000000
     0.833333000  0.166667000  0.500000000
     0.833333000  0.500000000  0.500000000
     0.833333000  0.833333000  0.500000000
     0.000000000  0.166667000  0.042923000
     0.000000000  0.500000000  0.042923000
     0.000000000  0.833333000  0.042923000
     0.333333000  0.166667000  0.042923000
     0.333333000  0.500000000  0.042923000
     0.333333000  0.833333000  0.042923000
     0.666667000  0.166667000  0.042923000
     0.666667000  0.500000000  0.042923000
     0.666667000  0.833333000  0.042923000
     0.000000000  0.000000000  0.207077000
     0.000000000  0.333333000  0.207077000
     0.000000000  0.666667000  0.207077000
     0.333333000  0.000000000  0.207077000
     0.333333000  0.333333000  0.207077000
     0.333333000  0.666667000  0.207077000
     0.666667000  0.000000000  0.207077000
     0.666667000  0.333333000  0.207077000
     0.666667000  0.666667000  0.207077000
     0.000000000  0.166667000  0.457077000
     0.000000000  0.500000000  0.457077000
     0.000000000  0.833333000  0.457077000
     0.333333000  0.166667000  0.457077000
     0.333333000  0.500000000  0.457077000
     0.333333000  0.833333000  0.457077000
     0.666667000  0.166667000  0.457077000
     0.666667000  0.500000000  0.457077000
     0.666667000  0.833333000  0.457077000
     0.166667000  0.166667000  0.292923000
     0.166667000  0.500000000  0.292923000
     0.166667000  0.833333000  0.292923000
     0.500000000  0.166667000  0.292923000
     0.500000000  0.500000000  0.292923000
     0.500000000  0.833333000  0.292923000
     0.833333000  0.166667000  0.292923000
     0.833333000  0.500000000  0.292923000
     0.833333000  0.833333000  0.292923000
     0.166667000  0.000000000  0.542923000
     0.166667000  0.333333000  0.542923000
     0.166667000  0.666667000  0.542923000
     0.500000000  0.000000000  0.542923000
     0.500000000  0.333333000  0.542923000
     0.500000000  0.666667000  0.542923000
     0.833333000  0.000000000  0.542923000
     0.833333000  0.333333000  0.542923000
     0.833333000  0.666667000  0.542923000
     0.166667000  0.166667000  0.707077000
     0.166667000  0.500000000  0.707077000
     0.166667000  0.833333000  0.707077000
     0.500000000  0.166667000  0.707077000
     0.500000000  0.500000000  0.707077000
     0.500000000  0.833333000  0.707077000
     0.833333000  0.166667000  0.707077000
     0.833333000  0.500000000  0.707077000
     0.833333000  0.833333000  0.707077000
     0.166667000  0.000000000  0.957077000
     0.166667000  0.333333000  0.957077000
     0.166667000  0.666667000  0.957077000
     0.500000000  0.000000000  0.957077000
     0.500000000  0.333333000  0.957077000
     0.500000000  0.666667000  0.957077000
     0.833333000  0.000000000  0.957077000
     0.833333000  0.333333000  0.957077000
     0.833333000  0.666667000  0.957077000
     0.000000000  0.000000000  0.792923000
     0.000000000  0.333333000  0.792923000
     0.000000000  0.666667000  0.792923000
     0.333333000  0.000000000  0.792923000
     0.333333000  0.333333000  0.792923000
     0.333333000  0.666667000  0.792923000
     0.666667000  0.000000000  0.792923000
     0.666667000  0.333333000  0.792923000
     0.666667000  0.666667000  0.792923000

  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 =  vac_1_Ti[0.         0.16666667 0.25     

 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) 
   0.00000000  0.50000000  0.25000000
   0.00000000  0.83333300  0.25000000
   0.33333300  0.16666700  0.25000000
   0.33333300  0.50000000  0.25000000
   0.33333300  0.83333300  0.25000000
   0.66666700  0.16666700  0.25000000
   0.66666700  0.50000000  0.25000000
   0.66666700  0.83333300  0.25000000
   0.00000000  0.00000000  0.00000000
   0.00000000  0.33333300  0.00000000
   0.00000000  0.66666700  0.00000000
   0.33333300  0.00000000  0.00000000
   0.33333300  0.33333300  0.00000000
   0.33333300  0.66666700  0.00000000
   0.66666700  0.00000000  0.00000000
   0.66666700  0.33333300  0.00000000
   0.66666700  0.66666700  0.00000000
   0.16666700  0.00000000  0.75000000
   0.16666700  0.33333300  0.75000000
   0.16666700  0.66666700  0.75000000
   0.50000000  0.00000000  0.75000000
   0.50000000  0.33333300  0.75000000
   0.50000000  0.66666700  0.75000000
   0.83333300  0.00000000  0.75000000
   0.83333300  0.33333300  0.75000000
   0.83333300  0.66666700  0.75000000
   0.16666700  0.16666700  0.50000000
   0.16666700  0.50000000  0.50000000
   0.16666700  0.83333300  0.50000000
   0.50000000  0.16666700  0.50000000
   0.50000000  0.50000000  0.50000000
   0.50000000  0.83333300  0.50000000
   0.83333300  0.16666700  0.50000000
   0.83333300  0.50000000  0.50000000
   0.83333300  0.83333300  0.50000000
   0.00000000  0.16666700  0.04292300
   0.00000000  0.50000000  0.04292300
   0.00000000  0.83333300  0.04292300
   0.33333300  0.16666700  0.04292300
   0.33333300  0.50000000  0.04292300
   0.33333300  0.83333300  0.04292300
   0.66666700  0.16666700  0.04292300
   0.66666700  0.50000000  0.04292300
   0.66666700  0.83333300  0.04292300
   0.00000000  0.00000000  0.20707700
   0.00000000  0.33333300  0.20707700
   0.00000000  0.66666700  0.20707700
   0.33333300  0.00000000  0.20707700
   0.33333300  0.33333300  0.20707700
   0.33333300  0.66666700  0.20707700
   0.66666700  0.00000000  0.20707700
   0.66666700  0.33333300  0.20707700
   0.66666700  0.66666700  0.20707700
   0.00000000  0.16666700  0.45707700
   0.00000000  0.50000000  0.45707700
   0.00000000  0.83333300  0.45707700
   0.33333300  0.16666700  0.45707700
   0.33333300  0.50000000  0.45707700
   0.33333300  0.83333300  0.45707700
   0.66666700  0.16666700  0.45707700
   0.66666700  0.50000000  0.45707700
   0.66666700  0.83333300  0.45707700
   0.16666700  0.16666700  0.29292300
   0.16666700  0.50000000  0.29292300
   0.16666700  0.83333300  0.29292300
   0.50000000  0.16666700  0.29292300
   0.50000000  0.50000000  0.29292300
   0.50000000  0.83333300  0.29292300
   0.83333300  0.16666700  0.29292300
   0.83333300  0.50000000  0.29292300
   0.83333300  0.83333300  0.29292300
   0.16666700  0.00000000  0.54292300
   0.16666700  0.33333300  0.54292300
   0.16666700  0.66666700  0.54292300
   0.50000000  0.00000000  0.54292300
   0.50000000  0.33333300  0.54292300
   0.50000000  0.66666700  0.54292300
   0.83333300  0.00000000  0.54292300
   0.83333300  0.33333300  0.54292300
   0.83333300  0.66666700  0.54292300
   0.16666700  0.16666700  0.70707700
   0.16666700  0.50000000  0.70707700
   0.16666700  0.83333300  0.70707700
   0.50000000  0.16666700  0.70707700
   0.50000000  0.50000000  0.70707700
   0.50000000  0.83333300  0.70707700
   0.83333300  0.16666700  0.70707700
   0.83333300  0.50000000  0.70707700
   0.83333300  0.83333300  0.70707700
   0.16666700  0.00000000  0.95707700
   0.16666700  0.33333300  0.95707700
   0.16666700  0.66666700  0.95707700
   0.50000000  0.00000000  0.95707700
   0.50000000  0.33333300  0.95707700
   0.50000000  0.66666700  0.95707700
   0.83333300  0.00000000  0.95707700
   0.83333300  0.33333300  0.95707700
   0.83333300  0.66666700  0.95707700
   0.00000000  0.00000000  0.79292300
   0.00000000  0.33333300  0.79292300
   0.00000000  0.66666700  0.79292300
   0.33333300  0.00000000  0.79292300
   0.33333300  0.33333300  0.79292300
   0.33333300  0.66666700  0.79292300
   0.66666700  0.00000000  0.79292300
   0.66666700  0.33333300  0.79292300
   0.66666700  0.66666700  0.79292300
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  5.66071900  2.39482625
   0.00000000  9.43452789  2.39482625
   3.77380889  1.88691011  2.39482625
   3.77380889  5.66071900  2.39482625
   3.77380889  9.43452789  2.39482625
   7.54762911  1.88691011  2.39482625
   7.54762911  5.66071900  2.39482625
   7.54762911  9.43452789  2.39482625
   0.00000000  0.00000000  0.00000000
   0.00000000  3.77380889  0.00000000
   0.00000000  7.54762911  0.00000000
   3.77380889  0.00000000  0.00000000
   3.77380889  3.77380889  0.00000000
   3.77380889  7.54762911  0.00000000
   7.54762911  0.00000000  0.00000000
   7.54762911  3.77380889  0.00000000
   7.54762911  7.54762911  0.00000000
   1.88691011  0.00000000  7.18447875
   1.88691011  3.77380889  7.18447875
   1.88691011  7.54762911  7.18447875
   5.66071900  0.00000000  7.18447875
   5.66071900  3.77380889  7.18447875
   5.66071900  7.54762911  7.18447875
   9.43452789  0.00000000  7.18447875
   9.43452789  3.77380889  7.18447875
   9.43452789  7.54762911  7.18447875
   1.88691011  1.88691011  4.78965250
   1.88691011  5.66071900  4.78965250
   1.88691011  9.43452789  4.78965250
   5.66071900  1.88691011  4.78965250
   5.66071900  5.66071900  4.78965250
   5.66071900  9.43452789  4.78965250
   9.43452789  1.88691011  4.78965250
   9.43452789  5.66071900  4.78965250
   9.43452789  9.43452789  4.78965250
   0.00000000  1.88691011  0.41117251
   0.00000000  5.66071900  0.41117251
   0.00000000  9.43452789  0.41117251
   3.77380889  1.88691011  0.41117251
   3.77380889  5.66071900  0.41117251
   3.77380889  9.43452789  0.41117251
   7.54762911  1.88691011  0.41117251
   7.54762911  5.66071900  0.41117251
   7.54762911  9.43452789  0.41117251
   0.00000000  0.00000000  1.98365374
   0.00000000  3.77380889  1.98365374
   0.00000000  7.54762911  1.98365374
   3.77380889  0.00000000  1.98365374
   3.77380889  3.77380889  1.98365374
   3.77380889  7.54762911  1.98365374
   7.54762911  0.00000000  1.98365374
   7.54762911  3.77380889  1.98365374
   7.54762911  7.54762911  1.98365374
   0.00000000  1.88691011  4.37847999
   0.00000000  5.66071900  4.37847999
   0.00000000  9.43452789  4.37847999
   3.77380889  1.88691011  4.37847999
   3.77380889  5.66071900  4.37847999
   3.77380889  9.43452789  4.37847999
   7.54762911  1.88691011  4.37847999
   7.54762911  5.66071900  4.37847999
   7.54762911  9.43452789  4.37847999
   1.88691011  1.88691011  2.80599876
   1.88691011  5.66071900  2.80599876
   1.88691011  9.43452789  2.80599876
   5.66071900  1.88691011  2.80599876
   5.66071900  5.66071900  2.80599876
   5.66071900  9.43452789  2.80599876
   9.43452789  1.88691011  2.80599876
   9.43452789  5.66071900  2.80599876
   9.43452789  9.43452789  2.80599876
   1.88691011  0.00000000  5.20082501
   1.88691011  3.77380889  5.20082501
   1.88691011  7.54762911  5.20082501
   5.66071900  0.00000000  5.20082501
   5.66071900  3.77380889  5.20082501
   5.66071900  7.54762911  5.20082501
   9.43452789  0.00000000  5.20082501
   9.43452789  3.77380889  5.20082501
   9.43452789  7.54762911  5.20082501
   1.88691011  1.88691011  6.77330624
   1.88691011  5.66071900  6.77330624
   1.88691011  9.43452789  6.77330624
   5.66071900  1.88691011  6.77330624
   5.66071900  5.66071900  6.77330624
   5.66071900  9.43452789  6.77330624
   9.43452789  1.88691011  6.77330624
   9.43452789  5.66071900  6.77330624
   9.43452789  9.43452789  6.77330624
   1.88691011  0.00000000  9.16813249
   1.88691011  3.77380889  9.16813249
   1.88691011  7.54762911  9.16813249
   5.66071900  0.00000000  9.16813249
   5.66071900  3.77380889  9.16813249
   5.66071900  7.54762911  9.16813249
   9.43452789  0.00000000  9.16813249
   9.43452789  3.77380889  9.16813249
   9.43452789  7.54762911  9.16813249
   0.00000000  0.00000000  7.59565126
   0.00000000  3.77380889  7.59565126
   0.00000000  7.54762911  7.59565126
   3.77380889  0.00000000  7.59565126
   3.77380889  3.77380889  7.59565126
   3.77380889  7.54762911  7.59565126
   7.54762911  0.00000000  7.59565126
   7.54762911  3.77380889  7.59565126
   7.54762911  7.54762911  7.59565126
 


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


 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   :      26163.00 KBytes
  max/ min on nodes  :       2191.50       2168.02


 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   :       5223.70 KBytes
  max/ min on nodes  :        500.52        366.42

 Maximum index for augmentation-charges in exchange           89
  SETUP_FOCK is finished

 total amount of memory used by VASP MPI-rank0    54794. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3283. 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          316
 Maximum index for augmentation-charges          737 (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    0.0040: real time    0.0060


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


    POTLOK:  cpu time    0.1450: real time    0.1601
    SETDIJ:  cpu time    1.1582: real time    1.1695
     EDDAV:  cpu time    3.6535: real time    3.8321
       DOS:  cpu time    0.0022: real time    0.0148
    --------------------------------------------
      LOOP:  cpu time    4.9589: real time    5.1766

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.5445064E+04  (-0.4442132E+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  =    -58034.48346624
  -Hartree energ DENC   =    -26302.00829498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4178.61160632
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.03159131
  eigenvalues    EBANDS =      5248.07016334
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      5445.06434645 eV

  energy without entropy =     5445.09593775  energy(sigma->0) =     5445.08014210
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time    3.4247: real time    3.4938
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.4263: real time    3.4954

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) :-0.1343807E+05  (-0.1257368E+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  =    -58034.48346624
  -Hartree energ DENC   =    -26302.00829498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4178.61160632
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.06592770
  eigenvalues    EBANDS =     -8189.96892945
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -7993.00908274 eV

  energy without entropy =    -7992.94315504  energy(sigma->0) =    -7992.97611889
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time    3.7934: real time    3.8515
       DOS:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    3.7950: real time    3.8532

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.3555910E+04  (-0.3140072E+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  =    -58034.48346624
  -Hartree energ DENC   =    -26302.00829498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4178.61160632
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.01452810
  eigenvalues    EBANDS =    -11745.93012591
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -11548.91887960 eV

  energy without entropy =   -11548.90435150  energy(sigma->0) =   -11548.91161555
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


     EDDAV:  cpu time    4.1522: real time    4.2090
       DOS:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    4.1537: real time    4.2105

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.5217690E+03  (-0.5124326E+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  =    -58034.48346624
  -Hartree energ DENC   =    -26302.00829498
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      4178.61160632
  PAW double counting   =     69198.10942642   -78374.02062000
  entropy T*S    EENTRO =        -0.03589545
  eigenvalues    EBANDS =    -12267.67770908
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =    -12070.68783013 eV

  energy without entropy =   -12070.65193467  energy(sigma->0) =   -12070.66988240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3552: real time    0.3558
    SETDIJ:  cpu time    2.4492: real time    2.4502
     EDDAV:  cpu time   61.7589: real time   63.3540
       DOS:  cpu time    0.0014: real time    0.0013
    CHARGE:  cpu time    0.1248: real time    0.1283
    MIXING:  cpu time    0.0015: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   64.6909: real time   66.2915

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) : 0.1055646E+05  (-0.5433033E+02)
 number of electron     851.9999789 magnetization     -57.8000034
 augmentation part      180.4119887 magnetization     -58.9831218

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -26302.00829498
  -exchange      EXHF   =      2826.58358001
  -V(xc)+E(xc)   XCENC  =      3204.28633834
  PAW double counting   =     70127.56999854   -69300.85043676
  entropy T*S    EENTRO =        -0.01577895
  eigenvalues    EBANDS =    -13566.12791800
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1514.22885516 eV

  energy without entropy =    -1514.21307621  energy(sigma->0) =    -1514.22096569
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3264: real time    0.3333
    SETDIJ:  cpu time    2.4254: real time    2.4428
     EDDAV:  cpu time   58.9302: real time   60.2892
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8068: real time   63.1904

 eigenvalue-minimisations  :  3160
 total energy-change (2. order) : 0.4374258E+03  (-0.1336103E+03)
 number of electron     851.9999732 magnetization      41.0799999
 augmentation part      175.5713807 magnetization      38.4406512

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -26117.82418449
  -exchange      EXHF   =      2839.81240595
  -V(xc)+E(xc)   XCENC  =      3236.22075660
  PAW double counting   =     80844.91639766   -80190.87750409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13185.38453923
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1076.80301095 eV

  energy without entropy =    -1076.80301095  energy(sigma->0) =    -1076.80301095
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3343: real time    0.3365
    SETDIJ:  cpu time    2.5276: real time    2.5343
     EDDAV:  cpu time   58.5326: real time   58.8539
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5180: real time   61.8483

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1014436E+03  (-0.3647982E+02)
 number of electron     851.9999727 magnetization     -18.2480016
 augmentation part      167.8287542 magnetization     -21.0632535

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25951.39539174
  -exchange      EXHF   =      2680.29168462
  -V(xc)+E(xc)   XCENC  =      3223.13762998
  PAW double counting   =     88195.21213542   -87551.52816555
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13270.29814587
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1178.24659650 eV

  energy without entropy =    -1178.24659650  energy(sigma->0) =    -1178.24659650
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3199: real time    0.3225
    SETDIJ:  cpu time    2.4528: real time    2.4532
     EDDAV:  cpu time   59.8538: real time   61.1325
       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   62.7482: real time   64.0298

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.1105248E+02  (-0.7371010E+01)
 number of electron     851.9999706 magnetization      17.3487992
 augmentation part      163.2933387 magnetization      14.3806437

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25862.61698402
  -exchange      EXHF   =      2609.63136153
  -V(xc)+E(xc)   XCENC  =      3208.45402503
  PAW double counting   =     93292.28569372   -92542.73363906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13368.54822624
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1167.19411239 eV

  energy without entropy =    -1167.19411239  energy(sigma->0) =    -1167.19411239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3215: real time    0.3237
    SETDIJ:  cpu time    2.4488: real time    2.4691
     EDDAV:  cpu time   59.0682: real time   59.7760
       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   61.9647: real time   62.6956

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4301772E+01  (-0.1207512E+01)
 number of electron     851.9999688 magnetization      -4.0092811
 augmentation part      164.0198094 magnetization      -7.0833873

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25805.21919548
  -exchange      EXHF   =      2647.25716703
  -V(xc)+E(xc)   XCENC  =      3205.49245240
  PAW double counting   =     97334.01273138   -96511.61623504
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13537.75646126
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.49588434 eV

  energy without entropy =    -1171.49588434  energy(sigma->0) =    -1171.49588434
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3194: real time    0.3416
    SETDIJ:  cpu time    2.4746: real time    2.5095
     EDDAV:  cpu time   60.0476: real time   60.7687
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1269: real time    0.1274
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.9711: real time   63.7497

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.3463825E+00  (-0.2277394E+00)
 number of electron     851.9999680 magnetization       8.8055671
 augmentation part      164.5579759 magnetization       5.7249669

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25819.07779414
  -exchange      EXHF   =      2661.63537601
  -V(xc)+E(xc)   XCENC  =      3207.28129632
  PAW double counting   =     99653.24156310   -98792.16353131
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13578.40006849
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.14950188 eV

  energy without entropy =    -1171.14950188  energy(sigma->0) =    -1171.14950188
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3492: real time    0.3570
    SETDIJ:  cpu time    2.4516: real time    2.4698
     EDDAV:  cpu time   61.2023: real time   62.0597
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1262
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   64.1294: real time   65.0150

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.3500965E+00  (-0.6909827E-01)
 number of electron     851.9999677 magnetization       1.1166582
 augmentation part      164.2948002 magnetization      -2.0223560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25856.36804381
  -exchange      EXHF   =      2656.13255701
  -V(xc)+E(xc)   XCENC  =      3208.59684382
  PAW double counting   =    100870.40124285   -99980.57115402
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13566.02470091
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.49959842 eV

  energy without entropy =    -1171.49959842  energy(sigma->0) =    -1171.49959842
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3495: real time    0.3591
    SETDIJ:  cpu time    2.4550: real time    2.4722
     EDDAV:  cpu time   60.0800: real time   61.1700
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.0079: real time   64.1247

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.5183028E-01  (-0.1981476E-01)
 number of electron     851.9999674 magnetization       5.7300035
 augmentation part      164.0815520 magnetization       2.6103718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25885.78812720
  -exchange      EXHF   =      2654.00529980
  -V(xc)+E(xc)   XCENC  =      3209.32020193
  PAW double counting   =    101615.56891213  -100703.66575710
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13557.32561489
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.55142870 eV

  energy without entropy =    -1171.55142870  energy(sigma->0) =    -1171.55142870
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3287: real time    0.3311
    SETDIJ:  cpu time    2.4481: real time    2.4587
     EDDAV:  cpu time   58.1090: real time   59.2451
       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   61.0081: real time   62.1593

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) :-0.4068370E-01  (-0.4977323E-02)
 number of electron     851.9999672 magnetization       2.9619964
 augmentation part      164.0771110 magnetization      -0.1709711

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25902.49319837
  -exchange      EXHF   =      2655.28422285
  -V(xc)+E(xc)   XCENC  =      3209.95039871
  PAW double counting   =    102114.80373837  -101189.22779294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13556.24313767
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.59211240 eV

  energy without entropy =    -1171.59211240  energy(sigma->0) =    -1171.59211240
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3259: real time    0.3327
    SETDIJ:  cpu time    2.4508: real time    2.4705
     EDDAV:  cpu time   59.6032: real time   61.2982
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1252: real time    0.1254
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.5077: real time   64.2293

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1097304E-01  (-0.1829678E-02)
 number of electron     851.9999671 magnetization       4.6228007
 augmentation part      164.0868158 magnetization       1.4988236

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25913.16825858
  -exchange      EXHF   =      2655.66428214
  -V(xc)+E(xc)   XCENC  =      3210.40238116
  PAW double counting   =    102412.59987056  -101478.98265002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13554.45236733
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.60308544 eV

  energy without entropy =    -1171.60308544  energy(sigma->0) =    -1171.60308544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3236: real time    0.3264
    SETDIJ:  cpu time    2.4537: real time    2.4565
     EDDAV:  cpu time   58.6894: real time   60.4152
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1247
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5888: real time   63.3250

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) :-0.6938126E-02  (-0.9489293E-03)
 number of electron     851.9999670 magnetization       3.6263181
 augmentation part      164.0631588 magnetization       0.4956550

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25920.42191982
  -exchange      EXHF   =      2655.37534586
  -V(xc)+E(xc)   XCENC  =      3210.67289746
  PAW double counting   =    102581.87086057  -101643.17831467
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13552.26254960
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61002357 eV

  energy without entropy =    -1171.61002356  energy(sigma->0) =    -1171.61002357
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3262: real time    0.3317
    SETDIJ:  cpu time    2.4453: real time    2.4655
     EDDAV:  cpu time   59.0574: real time   59.6760
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1210
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9521: real time   62.5965

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.2298181E-02  (-0.6012473E-03)
 number of electron     851.9999670 magnetization       4.2242076
 augmentation part      164.0429042 magnetization       1.0979427

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25925.01536389
  -exchange      EXHF   =      2655.26456257
  -V(xc)+E(xc)   XCENC  =      3210.82867974
  PAW double counting   =    102686.17652647  -101744.17513682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13551.02524646
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61232175 eV

  energy without entropy =    -1171.61232175  energy(sigma->0) =    -1171.61232175
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3254: real time    0.3263
    SETDIJ:  cpu time    2.4509: real time    2.4659
     EDDAV:  cpu time   58.8999: real time   60.4145
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1235
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.8010: real time   63.3327

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.1725895E-02  (-0.2905995E-03)
 number of electron     851.9999670 magnetization       3.8654739
 augmentation part      164.0327599 magnetization       0.7363235

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25927.85538707
  -exchange      EXHF   =      2655.29695837
  -V(xc)+E(xc)   XCENC  =      3210.93500130
  PAW double counting   =    102751.41725087  -101807.30867340
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13550.43285435
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61404764 eV

  energy without entropy =    -1171.61404764  energy(sigma->0) =    -1171.61404764
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3294: real time    0.3365
    SETDIJ:  cpu time    2.4366: real time    2.4552
     EDDAV:  cpu time   59.8909: real time   60.3807
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1289: real time    0.1292
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7880: real time   63.3039

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.7785936E-03  (-0.1805858E-03)
 number of electron     851.9999670 magnetization       4.0807141
 augmentation part      164.0252070 magnetization       0.9540488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25929.66693339
  -exchange      EXHF   =      2655.29252379
  -V(xc)+E(xc)   XCENC  =      3211.00134309
  PAW double counting   =    102790.38005733  -101844.93037682
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13550.02509686
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61482623 eV

  energy without entropy =    -1171.61482623  energy(sigma->0) =    -1171.61482623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3363: real time    0.3415
    SETDIJ:  cpu time    2.4422: real time    2.4608
     EDDAV:  cpu time   58.6326: real time   60.4612
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5375: real time   63.3903

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.6802877E-03  (-0.2058648E-03)
 number of electron     851.9999669 magnetization       3.9515700
 augmentation part      164.0196251 magnetization       0.8235926

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25930.86485909
  -exchange      EXHF   =      2655.27808294
  -V(xc)+E(xc)   XCENC  =      3211.04525905
  PAW double counting   =    102813.69157467  -101867.36376160
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.73545913
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61550652 eV

  energy without entropy =    -1171.61550652  energy(sigma->0) =    -1171.61550652
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3287: real time    0.3349
    SETDIJ:  cpu time    2.4543: real time    2.4654
     EDDAV:  cpu time   58.8716: real time   59.4523
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1200
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7769: real time   62.3748

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.4637376E-03  (-0.1964843E-03)
 number of electron     851.9999669 magnetization       4.0290565
 augmentation part      164.0159708 magnetization       0.9019485

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25931.62034287
  -exchange      EXHF   =      2655.26795403
  -V(xc)+E(xc)   XCENC  =      3211.07220971
  PAW double counting   =    102827.74969263  -101880.84982118
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.56931923
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61597026 eV

  energy without entropy =    -1171.61597026  energy(sigma->0) =    -1171.61597026
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3305: real time    0.3327
    SETDIJ:  cpu time    2.4771: real time    2.4777
     EDDAV:  cpu time   58.1681: real time   58.9553
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1217
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.0998: real time   61.8899

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.4776133E-03  (-0.1383703E-03)
 number of electron     851.9999669 magnetization       3.9825646
 augmentation part      164.0134636 magnetization       0.8546312

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.10698543
  -exchange      EXHF   =      2655.26457038
  -V(xc)+E(xc)   XCENC  =      3211.09018203
  PAW double counting   =    102836.29821975  -101889.02540151
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.47068974
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61644787 eV

  energy without entropy =    -1171.61644787  energy(sigma->0) =    -1171.61644787
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3247: real time    0.3270
    SETDIJ:  cpu time    2.4498: real time    2.4505
     EDDAV:  cpu time   59.7081: real time   61.0419
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1269
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.6114: real time   63.9487

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.4107248E-03  (-0.1282654E-03)
 number of electron     851.9999669 magnetization       4.0104597
 augmentation part      164.0119174 magnetization       0.8831280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.40192504
  -exchange      EXHF   =      2655.25524874
  -V(xc)+E(xc)   XCENC  =      3211.10042005
  PAW double counting   =    102841.37266931  -101893.85606355
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.42086475
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61685860 eV

  energy without entropy =    -1171.61685860  energy(sigma->0) =    -1171.61685860
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3290: real time    0.3391
    SETDIJ:  cpu time    2.4332: real time    2.4528
     EDDAV:  cpu time   59.2149: real time   59.7573
       DOS:  cpu time    0.0009: real time    0.0012
    CHARGE:  cpu time    0.1190: real time    0.1203
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0984: real time   62.6721

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.3952664E-03  (-0.1458661E-03)
 number of electron     851.9999669 magnetization       3.9937227
 augmentation part      164.0109027 magnetization       0.8659887

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.58471002
  -exchange      EXHF   =      2655.25004801
  -V(xc)+E(xc)   XCENC  =      3211.10707485
  PAW double counting   =    102844.37868155  -101896.70357388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.39843101
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61725386 eV

  energy without entropy =    -1171.61725386  energy(sigma->0) =    -1171.61725386
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3398: real time    0.3443
    SETDIJ:  cpu time    2.4523: real time    2.4863
     EDDAV:  cpu time   60.0373: real time   60.6254
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1264: real time    0.1264
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.9581: real time   63.5847

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.3811433E-03  (-0.1381693E-03)
 number of electron     851.9999669 magnetization       4.0037649
 augmentation part      164.0103140 magnetization       0.8762006

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.67947363
  -exchange      EXHF   =      2655.24355619
  -V(xc)+E(xc)   XCENC  =      3211.11045649
  PAW double counting   =    102846.05919351  -101898.28294167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.40208254
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61763501 eV

  energy without entropy =    -1171.61763501  energy(sigma->0) =    -1171.61763501
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3509: real time    0.3527
    SETDIJ:  cpu time    2.4560: real time    2.4564
     EDDAV:  cpu time   60.3122: real time   62.1282
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1240
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.2453: real time   65.0637

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3736370E-03  (-0.1244373E-03)
 number of electron     851.9999669 magnetization       3.9977396
 augmentation part      164.0098428 magnetization       0.8700175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.73005428
  -exchange      EXHF   =      2655.23873188
  -V(xc)+E(xc)   XCENC  =      3211.11233090
  PAW double counting   =    102847.01029286  -101899.16897128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.41399537
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61800864 eV

  energy without entropy =    -1171.61800864  energy(sigma->0) =    -1171.61800864
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3273: real time    0.3298
    SETDIJ:  cpu time    2.4649: real time    2.4784
     EDDAV:  cpu time   59.8493: real time   61.8601
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1253
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.7672: real time   64.7959

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3533581E-03  (-0.1278883E-03)
 number of electron     851.9999669 magnetization       4.0013548
 augmentation part      164.0095557 magnetization       0.8736960

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.74331262
  -exchange      EXHF   =      2655.23236896
  -V(xc)+E(xc)   XCENC  =      3211.11272178
  PAW double counting   =    102847.46670397  -101899.58371974
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.43678099
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61836200 eV

  energy without entropy =    -1171.61836200  energy(sigma->0) =    -1171.61836200
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3356: real time    0.3409
    SETDIJ:  cpu time    2.4556: real time    2.4712
     EDDAV:  cpu time   59.8098: real time   60.3891
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1233: real time    0.1241
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.7266: real time   63.3276

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.3366747E-03  (-0.1325568E-03)
 number of electron     851.9999669 magnetization       3.9991856
 augmentation part      164.0092564 magnetization       0.8715000

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.73856714
  -exchange      EXHF   =      2655.22767664
  -V(xc)+E(xc)   XCENC  =      3211.11259734
  PAW double counting   =    102847.65455776  -101899.74496560
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.46365430
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61869868 eV

  energy without entropy =    -1171.61869868  energy(sigma->0) =    -1171.61869868
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3370: real time    0.3408
    SETDIJ:  cpu time    2.4576: real time    2.4613
     EDDAV:  cpu time   60.0572: real time   61.5104
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1225
    MIXING:  cpu time    0.0060: real time    0.0060
    --------------------------------------------
      LOOP:  cpu time   62.9813: real time   64.4420

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.3231308E-03  (-0.1267162E-03)
 number of electron     851.9999669 magnetization       4.0004871
 augmentation part      164.0091069 magnetization       0.8728183

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.71661207
  -exchange      EXHF   =      2655.22256689
  -V(xc)+E(xc)   XCENC  =      3211.11184843
  PAW double counting   =    102847.66507109  -101899.73869498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.49685781
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61902181 eV

  energy without entropy =    -1171.61902181  energy(sigma->0) =    -1171.61902181
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.4218: real time    0.4243
    SETDIJ:  cpu time    2.4589: real time    2.4915
     EDDAV:  cpu time   58.6763: real time   59.4209
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.6839: real time   62.4635

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.3040595E-03  (-0.1231506E-03)
 number of electron     851.9999669 magnetization       3.9997062
 augmentation part      164.0089478 magnetization       0.8720020

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.68880671
  -exchange      EXHF   =      2655.21810186
  -V(xc)+E(xc)   XCENC  =      3211.11090173
  PAW double counting   =    102847.58348085  -101899.64659007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.53007017
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61932587 eV

  energy without entropy =    -1171.61932587  energy(sigma->0) =    -1171.61932587
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3679: real time    0.3822
    SETDIJ:  cpu time    2.4737: real time    2.4884
     EDDAV:  cpu time   60.3138: real time   60.5841
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1250: real time    0.1255
    MIXING:  cpu time    0.0032: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   63.2845: real time   63.5843

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.2824972E-03  (-0.1242661E-03)
 number of electron     851.9999669 magnetization       4.0001748
 augmentation part      164.0088101 magnetization       0.8724988

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.65576201
  -exchange      EXHF   =      2655.21347626
  -V(xc)+E(xc)   XCENC  =      3211.10974634
  PAW double counting   =    102847.43560246  -101899.49204272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.56428534
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61960836 eV

  energy without entropy =    -1171.61960836  energy(sigma->0) =    -1171.61960836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3595: real time    0.3883
    SETDIJ:  cpu time    2.4451: real time    2.4655
     EDDAV:  cpu time   59.6472: real time   60.6265
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1276: real time    0.1285
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.5819: real time   63.6113

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.2614179E-03  (-0.1226585E-03)
 number of electron     851.9999669 magnetization       3.9998936
 augmentation part      164.0086890 magnetization       0.8721941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.62135149
  -exchange      EXHF   =      2655.20971862
  -V(xc)+E(xc)   XCENC  =      3211.10860480
  PAW double counting   =    102847.26717341  -101899.31948473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.59818703
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.61986978 eV

  energy without entropy =    -1171.61986978  energy(sigma->0) =    -1171.61986978
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3320: real time    0.3401
    SETDIJ:  cpu time    2.4479: real time    2.4632
     EDDAV:  cpu time   59.4920: real time   60.5246
       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   62.3941: real time   63.4501

 eigenvalue-minimisations  :  2656
 total energy-change (2. order) :-0.2410141E-03  (-0.1183089E-03)
 number of electron     851.9999669 magnetization       4.0000623
 augmentation part      164.0085965 magnetization       0.8724164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.58574167
  -exchange      EXHF   =      2655.20588290
  -V(xc)+E(xc)   XCENC  =      3211.10740430
  PAW double counting   =    102847.07699963  -101899.12667746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.63163514
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62011080 eV

  energy without entropy =    -1171.62011080  energy(sigma->0) =    -1171.62011080
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3172: real time    0.3190
    SETDIJ:  cpu time    2.4500: real time    2.4506
     EDDAV:  cpu time   58.4801: real time   59.1607
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1236
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3690: real time   62.0562

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) :-0.2181615E-03  (-0.1131316E-03)
 number of electron     851.9999669 magnetization       3.9999611
 augmentation part      164.0084570 magnetization       0.8722493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.55153418
  -exchange      EXHF   =      2655.20251582
  -V(xc)+E(xc)   XCENC  =      3211.10625619
  PAW double counting   =    102846.88953084  -101898.93743399
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.66332028
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62032896 eV

  energy without entropy =    -1171.62032896  energy(sigma->0) =    -1171.62032896
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3334: real time    0.3379
    SETDIJ:  cpu time    2.4501: real time    2.4525
     EDDAV:  cpu time   59.2459: real time   59.8810
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1285: real time    0.1295
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1601: real time   62.8032

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.1950240E-03  (-0.1094772E-03)
 number of electron     851.9999669 magnetization       4.0000218
 augmentation part      164.0083476 magnetization       0.8723002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.51906330
  -exchange      EXHF   =      2655.19942228
  -V(xc)+E(xc)   XCENC  =      3211.10517392
  PAW double counting   =    102846.70307442  -101898.74928309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.69350485
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62052398 eV

  energy without entropy =    -1171.62052398  energy(sigma->0) =    -1171.62052398
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3328: real time    0.3354
    SETDIJ:  cpu time    2.4476: real time    2.4505
     EDDAV:  cpu time   57.5904: real time   58.1259
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1212
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.4941: real time   61.0352

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) :-0.1737124E-03  (-0.1036749E-03)
 number of electron     851.9999669 magnetization       3.9999854
 augmentation part      164.0083021 magnetization       0.8722269

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.48742322
  -exchange      EXHF   =      2655.19678165
  -V(xc)+E(xc)   XCENC  =      3211.10414077
  PAW double counting   =    102846.53763062  -101898.58275558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.72272857
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62069769 eV

  energy without entropy =    -1171.62069769  energy(sigma->0) =    -1171.62069769
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3183: real time    0.3207
    SETDIJ:  cpu time    2.4984: real time    2.5210
     EDDAV:  cpu time   59.8684: real time   60.3324
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1223
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.8096: real time   63.2987

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.1522751E-03  (-0.9635506E-04)
 number of electron     851.9999669 magnetization       4.0000073
 augmentation part      164.0082075 magnetization       0.8722223

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.45898677
  -exchange      EXHF   =      2655.19437078
  -V(xc)+E(xc)   XCENC  =      3211.10321383
  PAW double counting   =    102846.37385876  -101898.41802767
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.74893555
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62084997 eV

  energy without entropy =    -1171.62084997  energy(sigma->0) =    -1171.62084997
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3265: real time    0.3286
    SETDIJ:  cpu time    2.4681: real time    2.4687
     EDDAV:  cpu time   58.7981: real time   59.6996
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1236: real time    0.1240
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.7189: real time   62.6236

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1314082E-03  (-0.8945675E-04)
 number of electron     851.9999669 magnetization       3.9999941
 augmentation part      164.0081654 magnetization       0.8721245

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.43146376
  -exchange      EXHF   =      2655.19221083
  -V(xc)+E(xc)   XCENC  =      3211.10231866
  PAW double counting   =    102846.23340264  -101898.27688323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.77422316
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62098138 eV

  energy without entropy =    -1171.62098138  energy(sigma->0) =    -1171.62098138
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.4123: real time    0.4198
    SETDIJ:  cpu time    2.5139: real time    2.5428
     EDDAV:  cpu time   60.3404: real time   61.1649
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1195: real time    0.1196
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   63.3888: real time   64.2499

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.1117560E-03  (-0.8270158E-04)
 number of electron     851.9999669 magnetization       4.0000020
 augmentation part      164.0081242 magnetization       0.8720971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.40777644
  -exchange      EXHF   =      2655.19052288
  -V(xc)+E(xc)   XCENC  =      3211.10157447
  PAW double counting   =    102846.09091063  -101898.13378438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.79619693
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62109313 eV

  energy without entropy =    -1171.62109313  energy(sigma->0) =    -1171.62109313
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3185: real time    0.3211
    SETDIJ:  cpu time    2.4475: real time    2.4513
     EDDAV:  cpu time   61.1086: real time   61.8761
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1245
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   64.0016: real time   64.7754

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.9414533E-04  (-0.7440197E-04)
 number of electron     851.9999669 magnetization       3.9999973
 augmentation part      164.0081197 magnetization       0.8720566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.38648516
  -exchange      EXHF   =      2655.18899739
  -V(xc)+E(xc)   XCENC  =      3211.10090536
  PAW double counting   =    102845.96752679  -101898.00986187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.81592641
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62118728 eV

  energy without entropy =    -1171.62118728  energy(sigma->0) =    -1171.62118728
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3321: real time    0.3341
    SETDIJ:  cpu time    2.4495: real time    2.4514
     EDDAV:  cpu time   58.6145: real time   60.2218
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.3971: real time   63.0082

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.7811950E-04  (-0.6686510E-04)
 number of electron     851.9999669 magnetization       3.9999973
 augmentation part      164.0081197 magnetization       0.8720566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58034.48346624
  -Hartree energ DENC   =    -25932.36709589
  -exchange      EXHF   =      2655.18771052
  -V(xc)+E(xc)   XCENC  =      3211.10030201
  PAW double counting   =    102845.86227808  -101897.90430187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.83381488
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.62126540 eV

  energy without entropy =    -1171.62126540  energy(sigma->0) =    -1171.62126540
  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 -72.2475       2 -72.2490       3 -72.3362       4 -72.5027       5 -72.5163
       6 -72.3349       7 -72.5158       8 -72.5026       9 -72.4552      10 -72.4538
      11 -72.4828      12 -72.5384      13 -72.5325      14 -72.5254      15 -72.5324
      16 -72.5379      17 -72.5253      18 -72.5916      19 -72.5845      20 -72.5364
      21 -72.5527      22 -72.5526      23 -72.5366      24 -72.5845      25 -72.5910
      26 -72.5363      27 -72.5525      28 -72.5218      29 -72.5278      30 -72.5388
      31 -72.5342      32 -72.5343      33 -72.5512      34 -72.5274      35 -72.5218
      36 -65.3666      37 -64.1693      38 -64.1706      39 -64.1489      40 -64.1902
      41 -64.2004      42 -64.1483      43 -64.2000      44 -64.1901      45 -64.1032
      46 -64.0973      47 -64.0408      48 -64.2367      49 -64.2152      50 -64.1867
      51 -64.2144      52 -64.2355      53 -64.1865      54 -65.4816      55 -64.1201
      56 -64.1207      57 -64.2496      58 -64.1902      59 -64.2005      60 -64.2484
      61 -64.2002      62 -64.1902      63 -64.3629      64 -64.1659      65 -64.1872
      66 -64.1086      67 -64.1936      68 -64.1937      69 -64.3570      70 -64.1860
      71 -64.1665      72 -64.2595      73 -64.2515      74 -64.1931      75 -64.2145
      76 -64.2145      77 -64.1994      78 -64.2511      79 -64.2585      80 -64.1930
      81 -64.3495      82 -64.2170      83 -64.2229      84 -64.2140      85 -64.2060
      86 -64.2061      87 -64.3489      88 -64.2225      89 -64.2170      90 -64.2267
      91 -64.2194      92 -64.1863      93 -64.2057      94 -64.2056      95 -64.1934
      96 -64.2197      97 -64.2256      98 -64.1862      99 -64.3195     100 -64.3190
     101 -64.1862     102 -64.2321     103 -64.2263     104 -64.1979     105 -64.2263
     106 -64.2318     107 -64.1978
 
 
 
 E-fermi :   3.2307     XC(G=0):  -8.7525     alpha+bet :-12.3988

 Fermi energy:         3.2306735088

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5545      1.00000
      2     -58.5536      1.00000
      3     -58.5465      1.00000
      4     -58.5457      1.00000
      5     -58.5244      1.00000
      6     -58.5187      1.00000
      7     -58.5120      1.00000
      8     -58.5049      1.00000
      9     -58.5032      1.00000
     10     -58.4976      1.00000
     11     -58.4964      1.00000
     12     -58.4952      1.00000
     13     -58.4929      1.00000
     14     -58.4908      1.00000
     15     -58.4888      1.00000
     16     -58.4878      1.00000
     17     -58.4847      1.00000
     18     -58.4842      1.00000
     19     -58.4839      1.00000
     20     -58.4836      1.00000
     21     -58.4824      1.00000
     22     -58.4802      1.00000
     23     -58.4776      1.00000
     24     -58.4775      1.00000
     25     -58.4633      1.00000
     26     -58.4628      1.00000
     27     -58.4518      1.00000
     28     -58.4512      1.00000
     29     -58.4389      1.00000
     30     -58.3881      1.00000
     31     -58.3862      1.00000
     32     -58.2911      1.00000
     33     -58.2896      1.00000
     34     -58.2061      1.00000
     35     -58.2045      1.00000
     36     -33.3366      1.00000
     37     -33.3358      1.00000
     38     -33.3317      1.00000
     39     -33.3297      1.00000
     40     -33.3223      1.00000
     41     -33.3156      1.00000
     42     -33.3154      1.00000
     43     -33.3099      1.00000
     44     -33.3005      1.00000
     45     -33.2726      1.00000
     46     -33.2686      1.00000
     47     -33.2637      1.00000
     48     -33.2627      1.00000
     49     -33.2614      1.00000
     50     -33.2609      1.00000
     51     -33.2558      1.00000
     52     -33.2549      1.00000
     53     -33.2512      1.00000
     54     -33.2472      1.00000
     55     -33.2464      1.00000
     56     -33.2351      1.00000
     57     -33.2226      1.00000
     58     -33.2114      1.00000
     59     -33.2026      1.00000
     60     -33.1934      1.00000
     61     -33.1838      1.00000
     62     -33.1762      1.00000
     63     -33.1664      1.00000
     64     -33.1594      1.00000
     65     -33.1517      1.00000
     66     -33.1464      1.00000
     67     -33.1433      1.00000
     68     -33.1369      1.00000
     69     -33.1332      1.00000
     70     -33.1313      1.00000
     71     -33.1304      1.00000
     72     -33.1288      1.00000
     73     -33.1272      1.00000
     74     -33.1213      1.00000
     75     -33.1210      1.00000
     76     -33.1196      1.00000
     77     -33.1166      1.00000
     78     -33.1139      1.00000
     79     -33.1124      1.00000
     80     -33.1115      1.00000
     81     -33.1053      1.00000
     82     -33.1016      1.00000
     83     -33.0999      1.00000
     84     -33.0966      1.00000
     85     -33.0948      1.00000
     86     -33.0903      1.00000
     87     -33.0842      1.00000
     88     -33.0838      1.00000
     89     -33.0820      1.00000
     90     -33.0799      1.00000
     91     -33.0791      1.00000
     92     -33.0697      1.00000
     93     -33.0659      1.00000
     94     -33.0619      1.00000
     95     -33.0613      1.00000
     96     -33.0579      1.00000
     97     -33.0508      1.00000
     98     -33.0455      1.00000
     99     -33.0389      1.00000
    100     -33.0372      1.00000
    101     -33.0269      1.00000
    102     -33.0186      1.00000
    103     -33.0129      1.00000
    104     -33.0117      1.00000
    105     -33.0116      1.00000
    106     -33.0105      1.00000
    107     -33.0078      1.00000
    108     -33.0076      1.00000
    109     -32.9984      1.00000
    110     -32.9937      1.00000
    111     -32.9851      1.00000
    112     -32.9812      1.00000
    113     -32.9799      1.00000
    114     -32.9735      1.00000
    115     -32.9723      1.00000
    116     -32.9659      1.00000
    117     -32.9630      1.00000
    118     -32.9550      1.00000
    119     -32.9546      1.00000
    120     -32.9512      1.00000
    121     -32.9461      1.00000
    122     -32.9436      1.00000
    123     -32.9361      1.00000
    124     -32.9270      1.00000
    125     -32.9237      1.00000
    126     -32.9196      1.00000
    127     -32.9132      1.00000
    128     -32.9071      1.00000
    129     -32.8779      1.00000
    130     -32.8766      1.00000
    131     -32.8512      1.00000
    132     -32.8493      1.00000
    133     -32.8348      1.00000
    134     -32.8227      1.00000
    135     -32.8088      1.00000
    136     -32.8072      1.00000
    137     -32.7740      1.00000
    138     -32.7727      1.00000
    139     -32.7568      1.00000
    140     -32.7352      1.00000
    141     -17.4416      1.00000
    142     -17.2676      1.00000
    143     -17.1216      1.00000
    144     -16.8724      1.00000
    145     -16.8527      1.00000
    146     -16.8132      1.00000
    147     -16.7552      1.00000
    148     -16.6155      1.00000
    149     -16.6125      1.00000
    150     -16.5945      1.00000
    151     -16.5940      1.00000
    152     -16.4665      1.00000
    153     -16.3999      1.00000
    154     -16.3617      1.00000
    155     -16.3310      1.00000
    156     -16.3208      1.00000
    157     -16.1970      1.00000
    158     -16.1144      1.00000
    159     -16.0721      1.00000
    160     -16.0270      1.00000
    161     -16.0123      1.00000
    162     -16.0041      1.00000
    163     -16.0007      1.00000
    164     -15.9882      1.00000
    165     -15.9874      1.00000
    166     -15.9816      1.00000
    167     -15.9806      1.00000
    168     -15.9685      1.00000
    169     -15.9649      1.00000
    170     -15.9574      1.00000
    171     -15.9497      1.00000
    172     -15.9423      1.00000
    173     -15.9281      1.00000
    174     -15.9236      1.00000
    175     -15.8915      1.00000
    176     -15.8871      1.00000
    177     -15.8782      1.00000
    178     -15.8710      1.00000
    179     -15.8674      1.00000
    180     -15.7870      1.00000
    181     -15.7796      1.00000
    182     -15.7555      1.00000
    183     -15.7546      1.00000
    184     -15.7204      1.00000
    185     -15.7018      1.00000
    186     -15.6972      1.00000
    187     -15.6892      1.00000
    188     -15.6650      1.00000
    189     -15.6634      1.00000
    190     -15.6279      1.00000
    191     -15.6119      1.00000
    192     -15.6104      1.00000
    193     -15.6055      1.00000
    194     -15.5963      1.00000
    195     -15.5929      1.00000
    196     -15.5722      1.00000
    197     -15.5643      1.00000
    198     -15.5553      1.00000
    199     -15.5423      1.00000
    200     -15.5422      1.00000
    201     -15.5385      1.00000
    202     -15.5301      1.00000
    203     -15.5288      1.00000
    204     -15.5232      1.00000
    205     -15.5007      1.00000
    206     -15.4758      1.00000
    207     -15.4745      1.00000
    208     -15.4249      1.00000
    209     -15.4054      1.00000
    210     -15.4042      1.00000
    211     -15.3777      1.00000
    212     -15.3450      1.00000
    213      -3.1077      1.00000
    214      -3.0740      1.00000
    215      -3.0702      1.00000
    216      -3.0697      1.00000
    217      -3.0485      1.00000
    218      -3.0202      1.00000
    219      -3.0150      1.00000
    220      -3.0124      1.00000
    221      -2.9854      1.00000
    222      -2.9836      1.00000
    223      -2.9824      1.00000
    224      -2.9646      1.00000
    225      -2.9623      1.00000
    226      -2.9552      1.00000
    227      -2.9479      1.00000
    228      -2.9435      1.00000
    229      -2.9136      1.00000
    230      -2.9043      1.00000
    231      -2.8621      1.00000
    232      -2.8561      1.00000
    233      -2.7542      1.00000
    234      -2.7466      1.00000
    235      -2.7258      1.00000
    236      -2.7087      1.00000
    237      -2.4208      1.00000
    238      -2.4095      1.00000
    239      -2.4061      1.00000
    240      -2.4011      1.00000
    241      -2.2806      1.00000
    242      -2.2757      1.00000
    243      -2.2627      1.00000
    244      -2.2609      1.00000
    245      -2.2054      1.00000
    246      -2.0612      1.00000
    247      -2.0454      1.00000
    248      -2.0353      1.00000
    249      -1.9913      1.00000
    250      -1.9802      1.00000
    251      -1.9685      1.00000
    252      -1.9678      1.00000
    253      -1.9558      1.00000
    254      -1.9523      1.00000
    255      -1.9473      1.00000
    256      -1.9403      1.00000
    257      -1.9202      1.00000
    258      -1.9187      1.00000
    259      -1.9154      1.00000
    260      -1.9035      1.00000
    261      -1.8888      1.00000
    262      -1.8763      1.00000
    263      -1.8705      1.00000
    264      -1.8650      1.00000
    265      -1.8230      1.00000
    266      -1.8093      1.00000
    267      -1.7992      1.00000
    268      -1.7867      1.00000
    269      -1.7696      1.00000
    270      -1.7616      1.00000
    271      -1.7404      1.00000
    272      -1.7245      1.00000
    273      -1.6968      1.00000
    274      -1.6652      1.00000
    275      -1.6582      1.00000
    276      -1.6250      1.00000
    277      -1.5121      1.00000
    278      -1.4797      1.00000
    279      -1.4182      1.00000
    280      -1.4179      1.00000
    281      -1.4018      1.00000
    282      -1.3969      1.00000
    283      -1.3895      1.00000
    284      -1.3691      1.00000
    285      -1.2850      1.00000
    286      -1.2716      1.00000
    287      -1.2614      1.00000
    288      -1.2594      1.00000
    289      -1.2552      1.00000
    290      -1.2438      1.00000
    291      -1.2142      1.00000
    292      -1.2072      1.00000
    293      -1.2000      1.00000
    294      -1.1944      1.00000
    295      -1.1937      1.00000
    296      -1.1848      1.00000
    297      -1.1809      1.00000
    298      -1.1800      1.00000
    299      -1.1756      1.00000
    300      -1.1699      1.00000
    301      -1.1691      1.00000
    302      -1.1676      1.00000
    303      -1.1570      1.00000
    304      -1.1523      1.00000
    305      -1.1257      1.00000
    306      -1.1230      1.00000
    307      -1.1228      1.00000
    308      -1.1036      1.00000
    309      -1.0757      1.00000
    310      -1.0698      1.00000
    311      -1.0506      1.00000
    312      -1.0499      1.00000
    313      -1.0496      1.00000
    314      -1.0388      1.00000
    315      -1.0277      1.00000
    316      -1.0056      1.00000
    317      -0.9818      1.00000
    318      -0.9437      1.00000
    319      -0.9094      1.00000
    320      -0.8887      1.00000
    321      -0.8638      1.00000
    322      -0.8557      1.00000
    323      -0.8009      1.00000
    324      -0.7478      1.00000
    325      -0.7469      1.00000
    326      -0.7334      1.00000
    327      -0.4036      1.00000
    328      -0.3581      1.00000
    329      -0.3112      1.00000
    330      -0.3036      1.00000
    331      -0.2558      1.00000
    332      -0.2416      1.00000
    333      -0.2322      1.00000
    334      -0.2208      1.00000
    335      -0.2069      1.00000
    336      -0.1907      1.00000
    337      -0.1630      1.00000
    338      -0.1565      1.00000
    339      -0.1378      1.00000
    340      -0.1288      1.00000
    341      -0.1193      1.00000
    342      -0.1126      1.00000
    343      -0.0983      1.00000
    344      -0.0938      1.00000
    345      -0.0807      1.00000
    346      -0.0767      1.00000
    347      -0.0361      1.00000
    348       0.0233      1.00000
    349       0.1039      1.00000
    350       0.2211      1.00000
    351       0.2439      1.00000
    352       0.3066      1.00000
    353       0.3718      1.00000
    354       0.3747      1.00000
    355       0.3856      1.00000
    356       0.3860      1.00000
    357       0.4193      1.00000
    358       0.4226      1.00000
    359       0.4530      1.00000
    360       0.4639      1.00000
    361       0.4669      1.00000
    362       0.4760      1.00000
    363       0.4833      1.00000
    364       0.4853      1.00000
    365       0.4926      1.00000
    366       0.5367      1.00000
    367       0.5477      1.00000
    368       0.5716      1.00000
    369       0.6046      1.00000
    370       0.6817      1.00000
    371       0.6981      1.00000
    372       0.7020      1.00000
    373       0.7497      1.00000
    374       0.7621      1.00000
    375       0.7699      1.00000
    376       0.8427      1.00000
    377       0.9038      1.00000
    378       0.9629      1.00000
    379       0.9747      1.00000
    380       1.0325      1.00000
    381       1.0959      1.00000
    382       1.1365      1.00000
    383       1.1510      1.00000
    384       1.1651      1.00000
    385       1.1720      1.00000
    386       1.1936      1.00000
    387       1.2022      1.00000
    388       1.2156      1.00000
    389       1.2185      1.00000
    390       1.2457      1.00000
    391       1.2476      1.00000
    392       1.2513      1.00000
    393       1.2647      1.00000
    394       1.2819      1.00000
    395       1.2916      1.00000
    396       1.2996      1.00000
    397       1.3079      1.00000
    398       1.3289      1.00000
    399       1.3325      1.00000
    400       1.3443      1.00000
    401       1.3616      1.00000
    402       1.3651      1.00000
    403       1.3979      1.00000
    404       1.4182      1.00000
    405       1.4252      1.00000
    406       1.4409      1.00000
    407       1.4542      1.00000
    408       1.4630      1.00000
    409       1.4657      1.00000
    410       1.5089      1.00000
    411       1.5702      1.00000
    412       1.6023      1.00000
    413       1.6217      1.00000
    414       1.6601      1.00000
    415       1.8091      1.00000
    416       1.8329      1.00000
    417       1.8526      1.00000
    418       1.8575      1.00000
    419       1.8801      1.00000
    420       1.8933      1.00000
    421       1.9179      1.00000
    422       1.9209      1.00000
    423       1.9822      1.00000
    424       1.9982      1.00000
    425       2.0036      1.00000
    426       2.0340      1.00000
    427       2.0435      1.00000
    428       2.0813      1.00000
    429       5.8712      0.00000
    430       6.2374      0.00000
    431       6.3381      0.00000
    432       6.7084      0.00000
    433       6.8141      0.00000
    434       6.8185      0.00000
    435       6.8413      0.00000
    436       6.8560      0.00000
    437       6.8816      0.00000
    438       6.8829      0.00000
    439       6.8850      0.00000
    440       6.9074      0.00000
    441       7.0170      0.00000
    442       7.0171      0.00000
    443       7.0183      0.00000
    444       7.0247      0.00000
    445       7.0257      0.00000
    446       7.0284      0.00000
    447       7.0320      0.00000
    448       7.0358      0.00000
    449       7.0772      0.00000
    450       7.0821      0.00000
    451       7.0898      0.00000
    452       7.1289      0.00000
    453       7.1468      0.00000
    454       7.1586      0.00000
    455       7.1753      0.00000
    456       7.1802      0.00000
    457       7.1848      0.00000
    458       7.1856      0.00000
    459       7.1903      0.00000
    460       7.2054      0.00000
    461       7.2584      0.00000
    462       7.2596      0.00000
    463       7.2689      0.00000
    464       7.2853      0.00000
    465       7.2989      0.00000
    466       7.3022      0.00000
    467       7.3545      0.00000
    468       7.3599      0.00000
    469       7.3720      0.00000
    470       7.3723      0.00000
    471       7.3783      0.00000
    472       7.4197      0.00000
    473       7.4285      0.00000
    474       7.4311      0.00000
    475       7.4409      0.00000
    476       7.4571      0.00000
    477       7.4594      0.00000
    478       7.4608      0.00000
    479       7.4635      0.00000
    480       7.4651      0.00000
    481       7.4676      0.00000
    482       7.4717      0.00000
    483       7.4935      0.00000
    484       7.4959      0.00000
    485       7.5095      0.00000
    486       7.5198      0.00000
    487       7.5374      0.00000
    488       7.5521      0.00000
    489       7.6427      0.00000
    490       7.6482      0.00000
    491       7.6604      0.00000
    492       7.6938      0.00000
    493       7.7175      0.00000
    494       7.7437      0.00000
    495       7.7448      0.00000
    496       7.7656      0.00000
    497       7.8334      0.00000
    498       7.8432      0.00000
    499       7.8444      0.00000
    500       7.8616      0.00000
    501       7.8807      0.00000
    502       7.9045      0.00000
    503       7.9151      0.00000
    504       7.9491      0.00000
    505       7.9557      0.00000
    506       7.9716      0.00000
    507       7.9786      0.00000
    508       8.0343      0.00000
    509       8.1751      0.00000
    510       8.1906      0.00000
    511       8.2406      0.00000
    512       8.2457      0.00000
    513       8.2637      0.00000
    514       8.2971      0.00000
    515       8.3433      0.00000
    516       8.3561      0.00000
    517       8.3795      0.00000
    518       8.3825      0.00000
    519       8.3857      0.00000
    520       8.3895      0.00000
    521       8.3931      0.00000
    522       8.4068      0.00000
    523       8.4189      0.00000
    524       8.4315      0.00000
    525       8.4321      0.00000
    526       8.4496      0.00000
    527       8.4506      0.00000
    528       8.4636      0.00000
    529       8.4838      0.00000
    530       8.5943      0.00000
    531       8.6314      0.00000
    532       8.6448      0.00000
    533       8.6804      0.00000
    534       8.7072      0.00000
    535       8.7204      0.00000
    536       8.8785      0.00000
    537       9.0571      0.00000
    538       9.0669      0.00000
    539       9.0714      0.00000
    540       9.0935      0.00000
    541       9.1126      0.00000
    542       9.1867      0.00000
    543       9.1957      0.00000
    544       9.2075      0.00000
    545       9.2923      0.00000
    546       9.3522      0.00000
    547       9.6568      0.00000
    548       9.6774      0.00000
    549       9.7410      0.00000
    550       9.7502      0.00000
    551       9.7677      0.00000
    552       9.7780      0.00000
    553       9.7824      0.00000
    554       9.7946      0.00000
    555       9.8065      0.00000
    556       9.8230      0.00000
    557       9.8393      0.00000
    558       9.8541      0.00000
    559       9.9210      0.00000
    560       9.9657      0.00000
    561      10.0125      0.00000
    562      10.0217      0.00000
    563      10.0290      0.00000
    564      10.0403      0.00000
    565      10.0446      0.00000
    566      10.0501      0.00000
    567      10.0626      0.00000
    568      10.1008      0.00000
 Fermi energy:         3.2306735088

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5636      1.00000
      2     -58.5618      1.00000
      3     -58.5534      1.00000
      4     -58.5512      1.00000
      5     -58.5403      1.00000
      6     -58.5384      1.00000
      7     -58.5257      1.00000
      8     -58.5196      1.00000
      9     -58.5131      1.00000
     10     -58.5063      1.00000
     11     -58.5042      1.00000
     12     -58.5006      1.00000
     13     -58.4991      1.00000
     14     -58.4970      1.00000
     15     -58.4958      1.00000
     16     -58.4924      1.00000
     17     -58.4912      1.00000
     18     -58.4904      1.00000
     19     -58.4865      1.00000
     20     -58.4863      1.00000
     21     -58.4855      1.00000
     22     -58.4819      1.00000
     23     -58.4800      1.00000
     24     -58.4794      1.00000
     25     -58.4677      1.00000
     26     -58.4669      1.00000
     27     -58.4575      1.00000
     28     -58.4565      1.00000
     29     -58.4493      1.00000
     30     -58.4474      1.00000
     31     -58.4428      1.00000
     32     -58.3225      1.00000
     33     -58.3211      1.00000
     34     -58.2317      1.00000
     35     -58.2301      1.00000
     36     -33.3432      1.00000
     37     -33.3420      1.00000
     38     -33.3394      1.00000
     39     -33.3392      1.00000
     40     -33.3315      1.00000
     41     -33.3243      1.00000
     42     -33.3229      1.00000
     43     -33.3188      1.00000
     44     -33.3069      1.00000
     45     -33.2824      1.00000
     46     -33.2783      1.00000
     47     -33.2757      1.00000
     48     -33.2727      1.00000
     49     -33.2687      1.00000
     50     -33.2657      1.00000
     51     -33.2641      1.00000
     52     -33.2634      1.00000
     53     -33.2582      1.00000
     54     -33.2564      1.00000
     55     -33.2555      1.00000
     56     -33.2388      1.00000
     57     -33.2283      1.00000
     58     -33.2233      1.00000
     59     -33.2227      1.00000
     60     -33.2072      1.00000
     61     -33.2003      1.00000
     62     -33.1902      1.00000
     63     -33.1723      1.00000
     64     -33.1683      1.00000
     65     -33.1647      1.00000
     66     -33.1558      1.00000
     67     -33.1539      1.00000
     68     -33.1503      1.00000
     69     -33.1452      1.00000
     70     -33.1447      1.00000
     71     -33.1416      1.00000
     72     -33.1366      1.00000
     73     -33.1345      1.00000
     74     -33.1328      1.00000
     75     -33.1274      1.00000
     76     -33.1248      1.00000
     77     -33.1228      1.00000
     78     -33.1223      1.00000
     79     -33.1217      1.00000
     80     -33.1205      1.00000
     81     -33.1195      1.00000
     82     -33.1138      1.00000
     83     -33.1106      1.00000
     84     -33.1078      1.00000
     85     -33.1051      1.00000
     86     -33.1036      1.00000
     87     -33.0965      1.00000
     88     -33.0964      1.00000
     89     -33.0950      1.00000
     90     -33.0919      1.00000
     91     -33.0883      1.00000
     92     -33.0818      1.00000
     93     -33.0738      1.00000
     94     -33.0698      1.00000
     95     -33.0669      1.00000
     96     -33.0658      1.00000
     97     -33.0631      1.00000
     98     -33.0619      1.00000
     99     -33.0607      1.00000
    100     -33.0571      1.00000
    101     -33.0429      1.00000
    102     -33.0422      1.00000
    103     -33.0294      1.00000
    104     -33.0278      1.00000
    105     -33.0264      1.00000
    106     -33.0156      1.00000
    107     -33.0129      1.00000
    108     -33.0122      1.00000
    109     -33.0054      1.00000
    110     -33.0028      1.00000
    111     -33.0004      1.00000
    112     -32.9946      1.00000
    113     -32.9940      1.00000
    114     -32.9832      1.00000
    115     -32.9805      1.00000
    116     -32.9798      1.00000
    117     -32.9775      1.00000
    118     -32.9771      1.00000
    119     -32.9751      1.00000
    120     -32.9684      1.00000
    121     -32.9583      1.00000
    122     -32.9574      1.00000
    123     -32.9553      1.00000
    124     -32.9492      1.00000
    125     -32.9361      1.00000
    126     -32.9316      1.00000
    127     -32.9169      1.00000
    128     -32.9089      1.00000
    129     -32.9057      1.00000
    130     -32.9014      1.00000
    131     -32.8872      1.00000
    132     -32.8765      1.00000
    133     -32.8552      1.00000
    134     -32.8533      1.00000
    135     -32.8370      1.00000
    136     -32.8357      1.00000
    137     -32.7943      1.00000
    138     -32.7895      1.00000
    139     -32.7843      1.00000
    140     -32.7699      1.00000
    141     -17.2055      1.00000
    142     -16.8386      1.00000
    143     -16.8281      1.00000
    144     -16.8004      1.00000
    145     -16.7866      1.00000
    146     -16.6043      1.00000
    147     -16.5932      1.00000
    148     -16.5887      1.00000
    149     -16.5788      1.00000
    150     -16.4733      1.00000
    151     -16.4044      1.00000
    152     -16.3129      1.00000
    153     -16.2863      1.00000
    154     -16.2804      1.00000
    155     -16.1940      1.00000
    156     -16.1007      1.00000
    157     -15.9981      1.00000
    158     -15.9899      1.00000
    159     -15.9844      1.00000
    160     -15.9800      1.00000
    161     -15.9722      1.00000
    162     -15.9716      1.00000
    163     -15.9681      1.00000
    164     -15.9651      1.00000
    165     -15.9557      1.00000
    166     -15.9371      1.00000
    167     -15.9318      1.00000
    168     -15.9224      1.00000
    169     -15.9146      1.00000
    170     -15.9093      1.00000
    171     -15.9021      1.00000
    172     -15.8863      1.00000
    173     -15.8821      1.00000
    174     -15.8700      1.00000
    175     -15.8653      1.00000
    176     -15.8556      1.00000
    177     -15.7816      1.00000
    178     -15.7470      1.00000
    179     -15.7215      1.00000
    180     -15.7087      1.00000
    181     -15.6869      1.00000
    182     -15.6847      1.00000
    183     -15.6798      1.00000
    184     -15.6794      1.00000
    185     -15.6477      1.00000
    186     -15.6338      1.00000
    187     -15.6054      1.00000
    188     -15.5905      1.00000
    189     -15.5836      1.00000
    190     -15.5774      1.00000
    191     -15.5581      1.00000
    192     -15.5555      1.00000
    193     -15.5527      1.00000
    194     -15.5409      1.00000
    195     -15.5390      1.00000
    196     -15.5295      1.00000
    197     -15.5278      1.00000
    198     -15.5189      1.00000
    199     -15.5138      1.00000
    200     -15.4904      1.00000
    201     -15.4821      1.00000
    202     -15.4755      1.00000
    203     -15.4049      1.00000
    204     -15.4027      1.00000
    205     -15.4020      1.00000
    206     -15.3841      1.00000
    207     -15.2460      1.00000
    208     -15.1033      1.00000
    209     -14.5801      1.00000
    210     -14.5336      1.00000
    211     -14.4137      1.00000
    212     -14.2400      1.00000
    213      -3.0642      1.00000
    214      -3.0576      1.00000
    215      -3.0570      1.00000
    216      -3.0434      1.00000
    217      -3.0090      1.00000
    218      -3.0087      1.00000
    219      -2.9971      1.00000
    220      -2.9911      1.00000
    221      -2.9759      1.00000
    222      -2.9729      1.00000
    223      -2.9583      1.00000
    224      -2.9555      1.00000
    225      -2.9375      1.00000
    226      -2.9337      1.00000
    227      -2.9260      1.00000
    228      -2.9185      1.00000
    229      -2.8187      1.00000
    230      -2.8162      1.00000
    231      -2.8024      1.00000
    232      -2.7423      1.00000
    233      -2.6641      1.00000
    234      -2.5948      1.00000
    235      -2.4403      1.00000
    236      -2.3782      1.00000
    237      -2.3716      1.00000
    238      -2.3707      1.00000
    239      -2.3546      1.00000
    240      -2.2757      1.00000
    241      -2.2409      1.00000
    242      -2.2255      1.00000
    243      -2.2171      1.00000
    244      -2.2009      1.00000
    245      -2.1339      1.00000
    246      -2.0367      1.00000
    247      -2.0248      1.00000
    248      -1.9731      1.00000
    249      -1.9626      1.00000
    250      -1.9588      1.00000
    251      -1.9430      1.00000
    252      -1.9417      1.00000
    253      -1.9361      1.00000
    254      -1.9313      1.00000
    255      -1.9203      1.00000
    256      -1.9067      1.00000
    257      -1.8902      1.00000
    258      -1.8883      1.00000
    259      -1.8827      1.00000
    260      -1.8657      1.00000
    261      -1.8089      1.00000
    262      -1.7789      1.00000
    263      -1.7766      1.00000
    264      -1.7724      1.00000
    265      -1.7536      1.00000
    266      -1.7515      1.00000
    267      -1.7440      1.00000
    268      -1.7220      1.00000
    269      -1.6509      1.00000
    270      -1.6450      1.00000
    271      -1.6332      1.00000
    272      -1.6271      1.00000
    273      -1.5373      1.00000
    274      -1.5182      1.00000
    275      -1.5049      1.00000
    276      -1.4348      1.00000
    277      -1.3881      1.00000
    278      -1.3851      1.00000
    279      -1.3730      1.00000
    280      -1.3641      1.00000
    281      -1.3423      1.00000
    282      -1.3328      1.00000
    283      -1.2919      1.00000
    284      -1.2744      1.00000
    285      -1.2583      1.00000
    286      -1.2429      1.00000
    287      -1.2388      1.00000
    288      -1.2088      1.00000
    289      -1.2018      1.00000
    290      -1.1929      1.00000
    291      -1.1919      1.00000
    292      -1.1849      1.00000
    293      -1.1813      1.00000
    294      -1.1747      1.00000
    295      -1.1729      1.00000
    296      -1.1638      1.00000
    297      -1.1608      1.00000
    298      -1.1560      1.00000
    299      -1.1460      1.00000
    300      -1.1335      1.00000
    301      -1.1206      1.00000
    302      -1.1161      1.00000
    303      -1.1087      1.00000
    304      -1.0848      1.00000
    305      -1.0560      1.00000
    306      -1.0523      1.00000
    307      -1.0467      1.00000
    308      -1.0382      1.00000
    309      -1.0282      1.00000
    310      -1.0137      1.00000
    311      -1.0108      1.00000
    312      -0.9582      1.00000
    313      -0.9313      1.00000
    314      -0.9132      1.00000
    315      -0.8824      1.00000
    316      -0.8384      1.00000
    317      -0.8321      1.00000
    318      -0.8236      1.00000
    319      -0.7641      1.00000
    320      -0.7051      1.00000
    321      -0.6665      1.00000
    322      -0.6498      1.00000
    323      -0.6005      1.00000
    324      -0.5551      1.00000
    325      -0.4298      1.00000
    326      -0.2594      1.00000
    327      -0.2505      1.00000
    328      -0.2396      1.00000
    329      -0.2385      1.00000
    330      -0.2191      1.00000
    331      -0.1870      1.00000
    332      -0.1452      1.00000
    333      -0.1383      1.00000
    334      -0.1382      1.00000
    335      -0.1256      1.00000
    336      -0.1255      1.00000
    337      -0.1079      1.00000
    338      -0.1038      1.00000
    339      -0.0973      1.00000
    340      -0.0875      1.00000
    341      -0.0422      1.00000
    342      -0.0361      1.00000
    343      -0.0121      1.00000
    344       0.0878      1.00000
    345       0.1598      1.00000
    346       0.1821      1.00000
    347       0.2005      1.00000
    348       0.3835      1.00000
    349       0.3971      1.00000
    350       0.4049      1.00000
    351       0.4150      1.00000
    352       0.4161      1.00000
    353       0.4640      1.00000
    354       0.4689      1.00000
    355       0.4729      1.00000
    356       0.4844      1.00000
    357       0.5015      1.00000
    358       0.5132      1.00000
    359       0.5199      1.00000
    360       0.5736      1.00000
    361       0.6184      1.00000
    362       0.6304      1.00000
    363       0.6355      1.00000
    364       0.6497      1.00000
    365       0.6747      1.00000
    366       0.6882      1.00000
    367       0.6941      1.00000
    368       0.7054      1.00000
    369       0.7954      1.00000
    370       0.8144      1.00000
    371       0.8294      1.00000
    372       0.8689      1.00000
    373       0.9256      1.00000
    374       1.0100      1.00000
    375       1.0320      1.00000
    376       1.1452      1.00000
    377       1.1462      1.00000
    378       1.1470      1.00000
    379       1.1674      1.00000
    380       1.1907      1.00000
    381       1.2103      1.00000
    382       1.2226      1.00000
    383       1.2577      1.00000
    384       1.2664      1.00000
    385       1.2712      1.00000
    386       1.2777      1.00000
    387       1.2906      1.00000
    388       1.2935      1.00000
    389       1.3159      1.00000
    390       1.3185      1.00000
    391       1.3196      1.00000
    392       1.3314      1.00000
    393       1.3340      1.00000
    394       1.3561      1.00000
    395       1.4048      1.00000
    396       1.4164      1.00000
    397       1.4229      1.00000
    398       1.4316      1.00000
    399       1.4570      1.00000
    400       1.5184      1.00000
    401       1.5300      1.00000
    402       1.5546      1.00000
    403       1.5606      1.00000
    404       1.5906      1.00000
    405       1.6321      1.00000
    406       1.6640      1.00000
    407       1.7745      1.00000
    408       1.8130      1.00000
    409       1.8285      1.00000
    410       1.8527      1.00000
    411       1.9043      1.00000
    412       1.9072      1.00000
    413       1.9282      1.00000
    414       1.9488      1.00000
    415       1.9824      1.00000
    416       1.9991      1.00000
    417       2.0039      1.00000
    418       2.0073      1.00000
    419       2.0178      1.00000
    420       2.1432      1.00000
    421       2.2070      1.00000
    422       2.3312      1.00000
    423       2.4300      1.00000
    424       2.9739      1.00000
    425       3.8859      0.00000
    426       3.9043      0.00000
    427       4.3063      0.00000
    428       4.3960      0.00000
    429       5.8622      0.00000
    430       6.2178      0.00000
    431       6.3341      0.00000
    432       6.6888      0.00000
    433       6.8126      0.00000
    434       6.8188      0.00000
    435       6.8250      0.00000
    436       6.8429      0.00000
    437       6.8756      0.00000
    438       6.8775      0.00000
    439       6.8987      0.00000
    440       6.9130      0.00000
    441       7.0097      0.00000
    442       7.0155      0.00000
    443       7.0188      0.00000
    444       7.0223      0.00000
    445       7.0241      0.00000
    446       7.0267      0.00000
    447       7.0332      0.00000
    448       7.0576      0.00000
    449       7.0578      0.00000
    450       7.0714      0.00000
    451       7.0751      0.00000
    452       7.1228      0.00000
    453       7.1498      0.00000
    454       7.1547      0.00000
    455       7.1647      0.00000
    456       7.1828      0.00000
    457       7.1934      0.00000
    458       7.1971      0.00000
    459       7.2028      0.00000
    460       7.2097      0.00000
    461       7.2698      0.00000
    462       7.2733      0.00000
    463       7.2745      0.00000
    464       7.2787      0.00000
    465       7.2916      0.00000
    466       7.3151      0.00000
    467       7.3472      0.00000
    468       7.3527      0.00000
    469       7.3622      0.00000
    470       7.3784      0.00000
    471       7.4168      0.00000
    472       7.4244      0.00000
    473       7.4320      0.00000
    474       7.4400      0.00000
    475       7.4475      0.00000
    476       7.4540      0.00000
    477       7.4573      0.00000
    478       7.4577      0.00000
    479       7.4587      0.00000
    480       7.4757      0.00000
    481       7.4865      0.00000
    482       7.4995      0.00000
    483       7.5075      0.00000
    484       7.5186      0.00000
    485       7.5294      0.00000
    486       7.5388      0.00000
    487       7.5495      0.00000
    488       7.6441      0.00000
    489       7.6477      0.00000
    490       7.6785      0.00000
    491       7.7317      0.00000
    492       7.7351      0.00000
    493       7.7394      0.00000
    494       7.7530      0.00000
    495       7.7682      0.00000
    496       7.7909      0.00000
    497       7.8361      0.00000
    498       7.8409      0.00000
    499       7.8458      0.00000
    500       7.8680      0.00000
    501       7.9056      0.00000
    502       7.9175      0.00000
    503       7.9505      0.00000
    504       7.9712      0.00000
    505       7.9758      0.00000
    506       7.9937      0.00000
    507       7.9985      0.00000
    508       8.0680      0.00000
    509       8.2038      0.00000
    510       8.2186      0.00000
    511       8.2451      0.00000
    512       8.2627      0.00000
    513       8.2780      0.00000
    514       8.2930      0.00000
    515       8.3473      0.00000
    516       8.3583      0.00000
    517       8.3752      0.00000
    518       8.3806      0.00000
    519       8.3851      0.00000
    520       8.3881      0.00000
    521       8.3891      0.00000
    522       8.4019      0.00000
    523       8.4249      0.00000
    524       8.4340      0.00000
    525       8.4409      0.00000
    526       8.4542      0.00000
    527       8.5041      0.00000
    528       8.5613      0.00000
    529       8.5809      0.00000
    530       8.6021      0.00000
    531       8.6281      0.00000
    532       8.6713      0.00000
    533       8.7185      0.00000
    534       8.7258      0.00000
    535       8.7285      0.00000
    536       8.9010      0.00000
    537       9.0570      0.00000
    538       9.0677      0.00000
    539       9.0729      0.00000
    540       9.0933      0.00000
    541       9.1268      0.00000
    542       9.1875      0.00000
    543       9.1947      0.00000
    544       9.2060      0.00000
    545       9.3664      0.00000
    546       9.4427      0.00000
    547       9.6567      0.00000
    548       9.6817      0.00000
    549       9.7432      0.00000
    550       9.7541      0.00000
    551       9.7716      0.00000
    552       9.7821      0.00000
    553       9.7868      0.00000
    554       9.7951      0.00000
    555       9.8076      0.00000
    556       9.8324      0.00000
    557       9.8540      0.00000
    558       9.8582      0.00000
    559       9.9414      0.00000
    560       9.9798      0.00000
    561      10.0244      0.00000
    562      10.0301      0.00000
    563      10.0463      0.00000
    564      10.0560      0.00000
    565      10.0579      0.00000
    566      10.0640      0.00000
    567      10.0835      0.00000
    568      10.1132      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
 -4.776 -19.252   0.003   0.004   0.001  -0.002  -0.004  -0.001
-19.252   7.212  -0.001   0.001   0.001   0.000   0.001   0.000
  0.003  -0.001 -23.196   0.009  -0.006   7.578  -0.007   0.004
  0.004   0.001   0.009 -23.236  -0.003  -0.007   7.605   0.002
  0.001   0.001  -0.006  -0.003 -23.233   0.004   0.002   7.604
 -0.002   0.000   7.578  -0.007   0.004   6.368   0.003  -0.001
 -0.004   0.001  -0.007   7.605   0.002   0.003   6.359  -0.001
 -0.001   0.000   0.004   0.002   7.604  -0.001  -0.001   6.358
 -0.004  -0.002   0.001   0.001   0.003  -0.001  -0.001  -0.002
  0.005   0.003   0.014   0.002   0.001  -0.004  -0.002  -0.001
 -0.007  -0.005  -0.001   0.003  -0.000   0.000  -0.002   0.000
 -0.002  -0.001   0.001   0.002  -0.006  -0.001  -0.001  -0.000
 -0.011  -0.006  -0.001  -0.010   0.001   0.000   0.002  -0.001
 -0.005  -0.002   0.001   0.001   0.004  -0.001  -0.001  -0.003
  0.006   0.004   0.017   0.003   0.001  -0.005  -0.002  -0.001
 -0.008  -0.006  -0.002   0.003  -0.000   0.001  -0.003   0.000
 -0.002  -0.001   0.001   0.002  -0.007  -0.001  -0.001  -0.000
 -0.014  -0.007  -0.002  -0.012   0.001   0.000   0.003  -0.001
 pseudopotential strength for first ion, spin component:           2
 -4.777 -19.261   0.003   0.005   0.002  -0.002  -0.004  -0.002
-19.261   7.219  -0.001   0.001   0.001   0.001   0.001   0.000
  0.003  -0.001 -23.212   0.006  -0.006   7.589  -0.005   0.004
  0.005   0.001   0.006 -23.245  -0.004  -0.005   7.611   0.002
  0.002   0.001  -0.006  -0.004 -23.248   0.004   0.002   7.614
 -0.002   0.001   7.589  -0.005   0.004   6.364   0.002  -0.001
 -0.004   0.001  -0.005   7.611   0.002   0.002   6.357  -0.001
 -0.002   0.000   0.004   0.002   7.614  -0.001  -0.001   6.353
 -0.003  -0.002   0.003   0.001   0.001  -0.002  -0.000  -0.000
  0.003   0.003   0.015   0.000   0.001  -0.005   0.000  -0.000
 -0.004  -0.005  -0.003   0.003  -0.001   0.001  -0.002   0.001
 -0.003  -0.001   0.001   0.002  -0.006  -0.000  -0.001  -0.000
 -0.011  -0.005  -0.004  -0.010   0.001   0.002   0.002  -0.000
 -0.004  -0.002   0.004   0.001   0.001  -0.003  -0.000  -0.000
  0.003   0.004   0.018   0.001   0.001  -0.006  -0.000  -0.000
 -0.005  -0.006  -0.003   0.003  -0.001   0.002  -0.003   0.001
 -0.003  -0.001   0.001   0.002  -0.007  -0.000  -0.001  -0.000
 -0.014  -0.006  -0.005  -0.013   0.001   0.003   0.003  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.140   0.000   0.000  -0.000   0.000   0.000  -0.000  -0.000   0.005  -0.002  -0.000  -0.008   0.001  -0.005   0.002
 -0.140   1.548   0.000   0.000  -0.001  -0.006  -0.003   0.001  -0.007   0.018  -0.073   0.000   0.007   0.003   0.004   0.041
  0.000   0.000   1.961   0.000   0.000  -0.083   0.000   0.000  -0.001  -0.053   0.001  -0.000   0.001   0.000   0.048  -0.000
  0.000   0.000   0.000   1.962   0.000   0.000  -0.083   0.000  -0.000   0.003   0.004  -0.002   0.050   0.000  -0.002  -0.004
 -0.000  -0.001   0.000   0.000   1.961   0.000   0.000  -0.084   0.003  -0.000   0.001   0.051  -0.001  -0.002   0.000  -0.000
  0.000  -0.006  -0.083   0.000   0.000   0.216   0.001  -0.001   0.010  -0.333  -0.007   0.003  -0.010  -0.004   0.209   0.010
  0.000  -0.003   0.000  -0.083   0.000   0.001   0.204   0.000   0.001  -0.006   0.000  -0.001   0.247  -0.001   0.001   0.002
 -0.000   0.001   0.000   0.000  -0.084  -0.001   0.000   0.214  -0.003   0.003  -0.001   0.325  -0.003   0.001  -0.001   0.000
 -0.000  -0.007  -0.001  -0.000   0.003   0.010   0.001  -0.003   2.695  -0.035   0.013   0.014   0.026  -1.589   0.017  -0.005
  0.005   0.018  -0.053   0.003  -0.000  -0.333  -0.006   0.003  -0.035   3.428   0.031  -0.006   0.028   0.017  -2.126  -0.040
 -0.002  -0.073   0.001   0.004   0.001  -0.007   0.000  -0.001   0.013   0.031   8.967   0.007  -0.049  -0.006  -0.041  -5.836
 -0.000   0.000  -0.000  -0.002   0.051   0.003  -0.001   0.325   0.014  -0.006   0.007   3.377   0.007  -0.005   0.003  -0.003
 -0.008   0.007   0.001   0.050  -0.001  -0.010   0.247  -0.003   0.026   0.028  -0.049   0.007   9.715  -0.012  -0.048   0.049
  0.001   0.003   0.000   0.000  -0.002  -0.004  -0.001   0.001  -1.589   0.017  -0.006  -0.005  -0.012   0.940  -0.008   0.002
 -0.005   0.004   0.048  -0.002   0.000   0.209   0.001  -0.001   0.017  -2.126  -0.041   0.003  -0.048  -0.008   1.335   0.034
  0.002   0.041  -0.000  -0.004  -0.000   0.010   0.002   0.000  -0.005  -0.040  -5.836  -0.003   0.049   0.002   0.034   3.847
  0.000  -0.001   0.000   0.001  -0.047  -0.001   0.001  -0.216  -0.005   0.003  -0.003  -2.138  -0.002   0.001  -0.001   0.002
  0.007  -0.026  -0.001  -0.044   0.001   0.017  -0.173   0.002  -0.012  -0.049   0.049  -0.002  -6.385   0.005   0.044  -0.039
 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   0.001
 -0.000   0.001   0.001   0.000  -0.000  -0.005   0.000  -0.000   0.011   0.012  -0.013   0.002  -0.023  -0.009  -0.011   0.010
  0.000   0.001  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.002  -0.001   0.001  -0.000   0.002   0.002   0.001  -0.001
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.002   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   0.002   0.000   0.001   0.000   0.001  -0.002  -0.000  -0.001
  0.000  -0.005  -0.000  -0.000  -0.000   0.005   0.000   0.001  -0.012  -0.014   0.012  -0.003   0.019   0.008   0.011  -0.008
  0.000   0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000   0.000   0.002   0.000   0.002   0.001   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.001  -0.000  -0.001   0.001  -0.002   0.002   0.001   0.003   0.001   0.002  -0.001
 -0.000   0.011  -0.002   0.000   0.002  -0.012  -0.000   0.001   0.019   0.036  -0.028   0.004  -0.044  -0.037  -0.028   0.019
  0.000   0.012  -0.001   0.002   0.000  -0.014   0.000  -0.002   0.036   0.033  -0.035   0.009  -0.055  -0.028  -0.034   0.025
 -0.000  -0.013   0.001   0.000   0.001   0.012   0.002   0.002  -0.028  -0.035   0.029  -0.008   0.047   0.019   0.025  -0.021
  0.000   0.002  -0.000   0.000   0.000  -0.003   0.000   0.001   0.004   0.009  -0.008  -0.003  -0.012  -0.008  -0.007   0.005
 -0.000  -0.023   0.002   0.000   0.001   0.019   0.002   0.003  -0.044  -0.055   0.047  -0.012   0.085   0.032   0.041  -0.032
 -0.000  -0.009   0.002  -0.000  -0.002   0.008   0.001   0.001  -0.037  -0.028   0.019  -0.008   0.032   0.035   0.020  -0.012
 -0.000  -0.011   0.001  -0.001  -0.000   0.011   0.001   0.002  -0.028  -0.034   0.025  -0.007   0.041   0.020   0.027  -0.016
  0.001   0.010  -0.001  -0.000  -0.001  -0.008  -0.001  -0.001   0.019   0.025  -0.021   0.005  -0.032  -0.012  -0.016   0.015
 -0.000  -0.002   0.000  -0.000  -0.000   0.002   0.000   0.000  -0.009  -0.007   0.005  -0.002   0.009   0.008   0.005  -0.003
  0.000   0.018  -0.002  -0.000  -0.001  -0.014  -0.002  -0.002   0.032   0.041  -0.032   0.009  -0.063  -0.022  -0.028   0.021


------------------------ 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        2.229   6.317   1.636  10.182
    2        2.229   6.317   1.636  10.182
    3        2.230   6.318   1.637  10.185
    4        2.229   6.318   1.618  10.165
    5        2.229   6.318   1.618  10.165
    6        2.230   6.318   1.637  10.185
    7        2.229   6.318   1.618  10.165
    8        2.229   6.318   1.618  10.165
    9        2.229   6.317   1.622  10.168
   10        2.229   6.317   1.622  10.168
   11        2.230   6.318   1.616  10.164
   12        2.229   6.318   1.616  10.163
   13        2.229   6.318   1.616  10.163
   14        2.229   6.318   1.617  10.164
   15        2.229   6.318   1.616  10.163
   16        2.229   6.318   1.616  10.163
   17        2.229   6.318   1.617  10.164
   18        2.229   6.318   1.618  10.166
   19        2.230   6.318   1.619  10.167
   20        2.229   6.318   1.616  10.164
   21        2.229   6.318   1.616  10.164
   22        2.229   6.318   1.616  10.164
   23        2.229   6.318   1.616  10.164
   24        2.230   6.318   1.619  10.167
   25        2.229   6.318   1.618  10.166
   26        2.229   6.318   1.616  10.164
   27        2.229   6.317   1.623  10.170
   28        2.229   6.318   1.616  10.163
   29        2.229   6.318   1.616  10.163
   30        2.230   6.318   1.616  10.165
   31        2.229   6.318   1.617  10.164
   32        2.229   6.318   1.617  10.164
   33        2.229   6.317   1.623  10.170
   34        2.229   6.318   1.616  10.163
   35        2.229   6.318   1.616  10.163
   36        1.602   3.318   0.000   4.920
   37        1.576   3.546   0.000   5.122
   38        1.576   3.546   0.000   5.122
   39        1.576   3.551   0.000   5.127
   40        1.576   3.551   0.000   5.127
   41        1.576   3.550   0.000   5.127
   42        1.576   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.598   3.340   0.000   4.938
   46        1.598   3.341   0.000   4.938
   47        1.576   3.552   0.000   5.128
   48        1.577   3.548   0.000   5.124
   49        1.577   3.547   0.000   5.123
   50        1.576   3.550   0.000   5.126
   51        1.577   3.547   0.000   5.123
   52        1.577   3.548   0.000   5.124
   53        1.576   3.550   0.000   5.126
   54        1.602   3.317   0.000   4.920
   55        1.576   3.551   0.000   5.127
   56        1.576   3.551   0.000   5.127
   57        1.576   3.546   0.000   5.123
   58        1.576   3.551   0.000   5.127
   59        1.576   3.550   0.000   5.127
   60        1.576   3.546   0.000   5.123
   61        1.576   3.550   0.000   5.127
   62        1.576   3.551   0.000   5.127
   63        1.600   3.334   0.000   4.934
   64        1.577   3.547   0.000   5.123
   65        1.577   3.547   0.000   5.124
   66        1.576   3.552   0.000   5.128
   67        1.576   3.550   0.000   5.127
   68        1.576   3.550   0.000   5.127
   69        1.600   3.334   0.000   4.935
   70        1.577   3.547   0.000   5.124
   71        1.577   3.547   0.000   5.123
   72        1.577   3.549   0.000   5.125
   73        1.577   3.548   0.000   5.125
   74        1.576   3.550   0.000   5.126
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.551   0.000   5.127
   78        1.577   3.548   0.000   5.125
   79        1.577   3.549   0.000   5.125
   80        1.576   3.550   0.000   5.126
   81        1.577   3.550   0.000   5.126
   82        1.576   3.550   0.000   5.127
   83        1.576   3.550   0.000   5.126
   84        1.576   3.551   0.000   5.127
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.577   3.550   0.000   5.126
   88        1.576   3.550   0.000   5.126
   89        1.576   3.550   0.000   5.127
   90        1.577   3.549   0.000   5.125
   91        1.577   3.548   0.000   5.125
   92        1.576   3.550   0.000   5.126
   93        1.576   3.550   0.000   5.127
   94        1.576   3.550   0.000   5.127
   95        1.576   3.551   0.000   5.127
   96        1.577   3.548   0.000   5.125
   97        1.577   3.549   0.000   5.125
   98        1.576   3.550   0.000   5.126
   99        1.577   3.550   0.000   5.127
  100        1.577   3.550   0.000   5.127
  101        1.576   3.551   0.000   5.127
  102        1.576   3.550   0.000   5.126
  103        1.576   3.550   0.000   5.127
  104        1.576   3.551   0.000   5.127
  105        1.576   3.550   0.000   5.127
  106        1.576   3.550   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.662 475.382  56.693 723.738



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.000   0.002  -0.023  -0.020
    2        0.000   0.002  -0.023  -0.020
    3       -0.000   0.001  -0.028  -0.026
    4       -0.000  -0.000  -0.006  -0.006
    5       -0.000  -0.000  -0.005  -0.005
    6       -0.000   0.001  -0.027  -0.026
    7       -0.000  -0.000  -0.005  -0.005
    8       -0.000  -0.000  -0.006  -0.006
    9       -0.002  -0.002  -0.053  -0.057
   10       -0.002  -0.002  -0.053  -0.057
   11       -0.000   0.001  -0.004  -0.003
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000  -0.000  -0.001  -0.001
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.002  -0.002
   17       -0.000  -0.000  -0.001  -0.001
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.001  -0.004  -0.004
   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   0.001  -0.004  -0.004
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.002  -0.002  -0.054  -0.058
   28       -0.000  -0.000  -0.002  -0.002
   29       -0.000  -0.000  -0.002  -0.002
   30       -0.000   0.001  -0.003  -0.003
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.002  -0.002  -0.054  -0.058
   34       -0.000  -0.000  -0.002  -0.002
   35       -0.000  -0.000  -0.002  -0.002
   36        0.016   0.674   0.000   0.690
   37        0.000   0.022   0.000   0.023
   38        0.000   0.022   0.000   0.023
   39        0.000   0.002   0.000   0.002
   40        0.000   0.001   0.000   0.001
   41        0.000   0.002   0.000   0.002
   42        0.000   0.002   0.000   0.002
   43        0.000   0.002   0.000   0.002
   44        0.000   0.001   0.000   0.001
   45        0.012   0.438   0.000   0.450
   46        0.012   0.437   0.000   0.449
   47        0.000   0.011   0.000   0.011
   48        0.001   0.022   0.000   0.023
   49        0.001   0.020   0.000   0.021
   50        0.000   0.002   0.000   0.002
   51        0.001   0.020   0.000   0.021
   52        0.001   0.022   0.000   0.023
   53        0.000   0.002   0.000   0.002
   54        0.016   0.680   0.000   0.696
   55        0.000   0.002   0.000   0.002
   56        0.000   0.002   0.000   0.002
   57        0.001   0.023   0.000   0.023
   58        0.000   0.001   0.000   0.001
   59        0.000   0.002   0.000   0.002
   60        0.001   0.023   0.000   0.023
   61        0.000   0.002   0.000   0.002
   62        0.000   0.001   0.000   0.001
   63        0.012   0.485   0.000   0.497
   64        0.000   0.016   0.000   0.017
   65        0.001   0.018   0.000   0.019
   66        0.000   0.009   0.000   0.010
   67        0.000   0.002   0.000   0.003
   68        0.000   0.002   0.000   0.003
   69        0.012   0.484   0.000   0.496
   70        0.001   0.018   0.000   0.019
   71        0.000   0.016   0.000   0.017
   72        0.000   0.009   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74        0.000   0.001   0.000   0.001
   75        0.000   0.002   0.000   0.002
   76        0.000   0.002   0.000   0.002
   77        0.000   0.000   0.000   0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.009   0.000   0.010
   80        0.000   0.001   0.000   0.001
   81        0.000   0.017   0.000   0.017
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.002
   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   0.017   0.000   0.017
   88        0.000   0.001   0.000   0.002
   89        0.000   0.001   0.000   0.001
   90        0.000   0.008   0.000   0.009
   91        0.000   0.009   0.000   0.009
   92        0.000   0.002   0.000   0.002
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000   0.000   0.000   0.000
   96        0.000   0.009   0.000   0.009
   97        0.000   0.008   0.000   0.009
   98        0.000   0.002   0.000   0.002
   99        0.000   0.016   0.000   0.017
  100        0.000   0.016   0.000   0.017
  101        0.000   0.000   0.000   0.000
  102        0.000   0.002   0.000   0.002
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.002
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.082   3.652  -0.379   3.355
 
    CHARGE:  cpu time    0.1234: real time    0.1235
    FORLOC:  cpu time    0.0344: real time    0.0348
    FORHF :  cpu time  118.5402: real time  122.7219
    FORNL :  cpu time    0.9195: real time    0.9410
    STRESS:  cpu time    2.6090: real time    2.6885
    FORCOR:  cpu time    0.3471: real time    0.3717
    FORHAR:  cpu time    0.0462: real time    0.0616
    MIXING:  cpu time    0.0017: real time    0.0017
    OFIELD:  cpu time    0.0003: real time    0.0015

  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  -21683.27298-21683.26758-14668.45061     0.00000     0.00008    -0.00000
  Hartree  7117.21302  7115.97815 11699.11660     5.11659     0.01566     0.02312
  E(xc)   -3307.89460 -3307.94655 -3306.67241     0.08874     0.00019     0.00031
  Local     256.91349   262.12046-11253.37906   -16.63609    -0.02879    -0.04869
  n-local -1019.26300 -1018.52554 -1014.45406    -2.74477    -0.00228    -0.00506
  augment  2315.03673  2314.43076  2308.42030     1.49149     0.00212     0.00393
  Kinetic 15817.20901 15811.95467 15731.58286    15.37378     0.00788     0.02284
  Fock    -2675.86179 -2675.70423 -2677.07571    -0.41399    -0.02376    -0.02408
  -------------------------------------------------------------------------------------
  Total     -10.67689   -11.71663   -11.66887     2.27575    -0.02891    -0.02763
  in kB     -13.93216   -15.28890   -15.22657     2.96960    -0.03773    -0.03606
  external pressure =      -14.82 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
 -----------------------------------------------------------------------------------------------
   0.371E+00 0.116E+03 0.131E+00   0.355E-14 -.116E+03 -.253E-12   -.432E-02 -.320E+00 -.132E+00   -.880E-02 -.382E-01 -.106E+00
   -.379E+00 -.116E+03 0.132E+00   0.444E-13 0.116E+03 0.299E-02   0.447E-02 0.319E+00 -.132E+00   0.143E-01 0.455E-01 -.108E+00
   0.116E+03 0.396E+00 -.120E+00   -.116E+03 -.606E-02 0.620E-13   -.323E+00 -.647E-02 0.131E+00   0.458E-01 -.377E-02 -.980E-01
   0.342E+02 0.341E+02 0.385E-01   -.342E+02 -.342E+02 -.299E-02   -.921E-02 -.868E-02 0.199E-02   -.925E-01 0.962E-01 -.230E-01
   0.343E+02 -.342E+02 0.360E-01   -.342E+02 0.342E+02 0.342E-13   -.442E-02 0.414E-02 0.202E-02   -.976E-01 -.923E-01 -.235E-01
   -.116E+03 -.377E+00 -.116E+00   0.116E+03 -.606E-02 -.141E-12   0.324E+00 0.652E-02 0.131E+00   -.533E-01 -.148E-02 -.992E-01
   -.342E+02 0.342E+02 0.388E-01   0.342E+02 -.342E+02 -.299E-02   0.445E-02 -.400E-02 0.198E-02   0.930E-01 0.968E-01 -.234E-01
   -.342E+02 -.341E+02 0.347E-01   0.342E+02 0.342E+02 -.158E-12   0.917E-02 0.898E-02 0.202E-02   0.917E-01 -.956E-01 -.227E-01
   -.189E+00 -.132E+03 -.147E+03   -.233E-12 0.131E+03 0.149E+03   0.791E-02 0.875E-02 -.112E+00   0.105E-01 -.381E-01 0.148E+00
   0.181E+00 0.132E+03 -.147E+03   -.131E-12 -.131E+03 0.149E+03   -.789E-02 -.877E-02 -.111E+00   -.443E-02 0.346E-01 0.144E+00
   -.198E-02 -.879E-03 -.175E+02   -.114E-12 -.606E-02 0.177E+02   0.251E-04 -.638E-04 -.278E-01   0.188E-02 0.425E-02 0.587E-01
   0.486E+02 -.307E+02 -.279E+02   -.485E+02 0.308E+02 0.280E+02   0.819E-02 -.245E-02 -.606E-02   -.963E-01 -.678E-01 -.384E-01
   0.486E+02 0.307E+02 -.279E+02   -.485E+02 -.308E+02 0.280E+02   0.921E-02 0.817E-03 -.626E-02   -.916E-01 0.640E-01 -.395E-01
   0.172E+02 -.170E-01 -.872E+01   -.172E+02 -.606E-02 0.875E+01   -.726E-03 0.345E-03 -.133E-02   -.758E-01 0.356E-02 0.378E-02
   -.486E+02 -.307E+02 -.279E+02   0.485E+02 0.308E+02 0.280E+02   -.939E-02 -.797E-03 -.602E-02   0.906E-01 -.674E-01 -.411E-01
   -.486E+02 0.307E+02 -.279E+02   0.485E+02 -.308E+02 0.280E+02   -.828E-02 0.240E-02 -.614E-02   0.916E-01 0.665E-01 -.406E-01
   -.172E+02 0.239E-01 -.872E+01   0.172E+02 -.606E-02 0.875E+01   0.742E-03 -.283E-03 -.134E-02   0.739E-01 0.116E-02 0.321E-02
   0.328E+02 -.327E+02 -.124E-01   -.325E+02 0.325E+02 -.299E-02   -.129E-01 0.132E-01 0.362E-03   -.687E-01 -.695E-01 0.100E+00
   0.328E+02 0.327E+02 -.148E-01   -.325E+02 -.325E+02 -.260E-13   -.133E-01 -.129E-01 0.418E-03   -.682E-01 0.663E-01 0.972E-01
   0.143E+02 -.788E-02 -.990E-02   -.143E+02 -.606E-02 -.715E-13   0.685E-03 0.469E-04 0.117E-02   -.590E-01 0.316E-02 0.393E-01
   0.138E-01 -.143E+02 -.303E-01   0.782E-13 0.143E+02 -.141E-12   0.627E-05 -.198E-03 -.175E-02   -.319E-02 -.572E-01 0.369E-01
   -.791E-02 0.142E+02 -.326E-01   0.124E-12 -.143E+02 0.299E-02   0.118E-04 0.192E-03 -.167E-02   -.192E-02 0.554E-01 0.365E-01
   0.197E-02 0.411E-02 -.878E-02   0.114E-12 -.606E-02 0.299E-02   0.177E-05 0.464E-04 0.472E-03   -.186E-02 0.184E-02 0.214E-01
   -.328E+02 -.327E+02 -.155E-01   0.325E+02 0.325E+02 -.299E-02   0.132E-01 0.129E-01 0.122E-03   0.716E-01 -.696E-01 0.995E-01
   -.328E+02 0.327E+02 -.152E-01   0.325E+02 -.325E+02 -.675E-13   0.131E-01 -.132E-01 0.343E-03   0.702E-01 0.678E-01 0.100E+00
   -.143E+02 0.142E-01 -.105E-01   0.143E+02 -.606E-02 -.568E-13   -.651E-03 0.297E-04 0.120E-02   0.608E-01 0.195E-02 0.397E-01
   0.133E+03 0.200E+00 0.147E+03   -.131E+03 -.606E-02 -.149E+03   -.391E-03 -.988E-02 0.118E+00   -.301E-01 -.260E-02 0.150E+00
   0.308E+02 0.485E+02 0.279E+02   -.309E+02 -.485E+02 -.280E+02   0.961E-03 0.913E-02 0.455E-02   -.678E-01 0.944E-01 -.327E-01
   0.307E+02 -.485E+02 0.279E+02   -.309E+02 0.485E+02 -.280E+02   0.296E-02 -.784E-02 0.449E-02   -.680E-01 -.916E-01 -.360E-01
   0.664E-02 0.804E-02 0.175E+02   -.105E-12 -.606E-02 -.177E+02   0.153E-03 0.815E-04 0.283E-01   -.431E-02 -.194E-02 0.572E-01
   -.174E-01 0.171E+02 0.870E+01   -.114E-12 -.172E+02 -.875E+01   0.417E-03 -.135E-02 0.510E-05   -.176E-02 0.725E-01 0.760E-02
   0.228E-01 -.171E+02 0.871E+01   -.711E-13 0.172E+02 -.875E+01   -.409E-03 0.128E-02 0.482E-04   -.308E-02 -.706E-01 0.707E-02
   -.133E+03 -.180E+00 0.147E+03   0.131E+03 -.606E-02 -.149E+03   0.721E-03 0.984E-02 0.117E+00   0.337E-01 -.328E-02 0.155E+00
   -.307E+02 0.485E+02 0.279E+02   0.309E+02 -.485E+02 -.280E+02   -.278E-02 0.795E-02 0.441E-02   0.693E-01 0.963E-01 -.340E-01
   -.308E+02 -.485E+02 0.279E+02   0.309E+02 0.485E+02 -.280E+02   -.124E-02 -.899E-02 0.479E-02   0.713E-01 -.932E-01 -.341E-01
   0.694E-02 0.896E-02 -.141E+03   0.711E-13 -.461E-02 0.145E+03   -.807E-02 -.189E-02 -.339E+01   0.308E-02 -.255E-02 -.484E-03
   0.179E+00 0.384E+02 0.805E+02   0.101E-12 -.383E+02 -.873E+02   -.228E+00 -.529E-01 0.574E+01   -.358E-02 -.971E-02 0.349E-01
   -.182E+00 -.384E+02 0.805E+02   0.746E-13 0.383E+02 -.873E+02   0.228E+00 0.579E-01 0.574E+01   0.604E-02 0.124E-01 0.356E-01
   0.382E+02 0.151E-01 0.802E+02   -.383E+02 -.461E-02 -.873E+02   0.167E+00 -.179E-01 0.611E+01   -.373E-01 -.195E-02 -.414E-01
   0.138E+02 0.137E+02 0.930E+02   -.138E+02 -.138E+02 -.100E+03   0.274E-01 -.897E-02 0.632E+01   -.444E-01 0.312E-01 -.739E-02
   0.138E+02 -.138E+02 0.930E+02   -.138E+02 0.138E+02 -.100E+03   0.992E-02 0.267E-01 0.634E+01   -.466E-01 -.291E-01 -.682E-02
   -.382E+02 -.331E-02 0.802E+02   0.383E+02 -.461E-02 -.873E+02   -.168E+00 0.174E-01 0.611E+01   0.353E-01 -.665E-03 -.424E-01
   -.138E+02 0.137E+02 0.930E+02   0.138E+02 -.138E+02 -.100E+03   -.105E-01 -.258E-01 0.634E+01   0.447E-01 0.310E-01 -.741E-02
   -.138E+02 -.137E+02 0.930E+02   0.138E+02 0.138E+02 -.100E+03   -.273E-01 0.860E-02 0.632E+01   0.441E-01 -.304E-01 -.761E-02
   0.387E+01 -.250E+03 -.152E+03   0.103E-12 0.266E+03 0.164E+03   -.347E+01 -.141E+02 -.112E+02   -.324E-01 -.126E+00 -.111E+00
   -.386E+01 0.250E+03 -.152E+03   0.719E-13 -.266E+03 0.164E+03   0.346E+01 0.141E+02 -.112E+02   0.375E-01 0.121E+00 -.110E+00
   -.970E-03 0.934E-03 -.102E+03   0.586E-13 -.461E-02 0.110E+03   -.113E-03 0.280E-02 -.654E+01   0.113E-02 0.199E-02 -.198E-01
   0.387E+02 -.229E+02 -.104E+03   -.385E+02 0.231E+02 0.111E+03   -.182E+00 -.103E+00 -.628E+01   -.248E-01 -.651E-01 -.394E-01
   0.386E+02 0.229E+02 -.104E+03   -.385E+02 -.231E+02 0.111E+03   -.518E-01 0.134E+00 -.637E+01   -.222E-01 0.629E-01 -.390E-01
   0.104E+02 -.862E-02 -.101E+03   -.104E+02 -.461E-02 0.108E+03   0.262E-01 0.274E-01 -.638E+01   -.453E-01 0.202E-02 -.853E-02
   -.386E+02 -.229E+02 -.104E+03   0.385E+02 0.231E+02 0.111E+03   0.497E-01 -.137E+00 -.637E+01   0.205E-01 -.651E-01 -.397E-01
   -.387E+02 0.229E+02 -.104E+03   0.385E+02 -.231E+02 0.111E+03   0.178E+00 0.105E+00 -.628E+01   0.208E-01 0.648E-01 -.401E-01
   -.104E+02 0.143E-01 -.101E+03   0.104E+02 -.461E-02 0.108E+03   -.263E-01 -.263E-01 -.638E+01   0.442E-01 0.567E-03 -.858E-02
   -.463E-02 -.676E-03 0.141E+03   -.977E-14 -.172E-02 -.145E+03   0.199E-02 0.383E-02 0.342E+01   0.260E-02 -.249E-02 -.298E-02
   0.752E-02 0.381E+02 -.802E+02   -.107E-13 -.383E+02 0.873E+02   -.169E-01 0.145E+00 -.599E+01   0.883E-03 0.388E-01 -.401E-01
   -.106E-01 -.381E+02 -.802E+02   -.551E-13 0.383E+02 0.873E+02   0.177E-01 -.144E+00 -.600E+01   0.175E-02 -.367E-01 -.410E-01
   0.384E+02 0.188E+00 -.805E+02   -.383E+02 -.172E-02 0.873E+02   -.168E+00 -.241E+00 -.582E+01   0.116E-01 -.162E-02 0.341E-01
   0.138E+02 0.137E+02 -.930E+02   -.138E+02 -.138E+02 0.100E+03   0.403E-01 -.245E-01 -.631E+01   -.300E-01 0.445E-01 -.472E-02
   0.138E+02 -.138E+02 -.930E+02   -.138E+02 0.138E+02 0.100E+03   0.221E-01 0.426E-01 -.632E+01   -.311E-01 -.431E-01 -.555E-02
   -.384E+02 -.182E+00 -.805E+02   0.383E+02 -.172E-02 0.873E+02   0.164E+00 0.240E+00 -.582E+01   -.143E-01 -.719E-03 0.351E-01
   -.138E+02 0.138E+02 -.930E+02   0.138E+02 -.138E+02 0.100E+03   -.230E-01 -.422E-01 -.632E+01   0.292E-01 0.450E-01 -.499E-02
   -.138E+02 -.137E+02 -.930E+02   0.138E+02 0.138E+02 0.100E+03   -.401E-01 0.243E-01 -.631E+01   0.292E-01 -.441E-01 -.488E-02
   0.250E+03 -.408E+01 0.151E+03   -.266E+03 -.172E-02 -.164E+03   0.147E+02 0.368E+01 0.115E+02   -.145E+00 -.638E-03 -.124E+00
   0.230E+02 0.385E+02 0.104E+03   -.231E+02 -.385E+02 -.111E+03   0.320E+00 0.272E-01 0.647E+01   -.652E-01 0.293E-01 -.375E-01
   0.230E+02 -.386E+02 0.104E+03   -.231E+02 0.385E+02 -.111E+03   0.290E+00 0.993E-01 0.639E+01   -.674E-01 -.239E-01 -.418E-01
   0.342E-02 0.277E-02 0.102E+03   -.835E-13 -.172E-02 -.110E+03   -.251E-02 0.146E-04 0.655E+01   -.207E-02 -.110E-02 -.173E-01
   -.974E-02 0.104E+02 0.101E+03   -.568E-13 -.104E+02 -.108E+03   0.266E-01 -.380E-01 0.639E+01   -.833E-03 0.447E-01 -.743E-02
   0.129E-01 -.104E+02 0.101E+03   -.711E-13 0.104E+02 -.108E+03   -.275E-01 0.381E-01 0.639E+01   -.179E-02 -.436E-01 -.749E-02
   -.250E+03 0.408E+01 0.151E+03   0.266E+03 -.172E-02 -.164E+03   -.147E+02 -.368E+01 0.115E+02   0.150E+00 -.429E-02 -.125E+00
   -.230E+02 0.386E+02 0.104E+03   0.231E+02 -.385E+02 -.111E+03   -.292E+00 -.956E-01 0.639E+01   0.679E-01 0.279E-01 -.411E-01
   -.230E+02 -.385E+02 0.104E+03   0.231E+02 0.385E+02 -.111E+03   -.317E+00 -.254E-01 0.647E+01   0.675E-01 -.277E-01 -.382E-01
   0.313E+02 -.313E+02 0.136E+03   -.313E+02 0.313E+02 -.143E+03   -.238E-01 0.156E+00 0.661E+01   -.269E-01 -.692E-01 0.303E-01
   0.314E+02 0.313E+02 0.135E+03   -.313E+02 -.313E+02 -.143E+03   -.653E-01 -.158E+00 0.669E+01   -.269E-01 0.674E-01 0.304E-01
   0.870E+01 0.256E-02 0.107E+03   -.872E+01 -.461E-02 -.114E+03   0.639E-01 0.882E-02 0.641E+01   -.302E-01 0.169E-02 -.984E-02
   0.890E-03 -.868E+01 0.107E+03   0.453E-13 0.872E+01 -.114E+03   0.878E-02 0.156E-01 0.639E+01   -.194E-02 -.433E-01 0.215E-01
   0.311E-02 0.868E+01 0.107E+03   0.284E-13 -.872E+01 -.114E+03   -.957E-02 -.159E-01 0.639E+01   -.143E-02 0.424E-01 0.217E-01
   0.108E-02 0.327E-02 0.103E+03   0.213E-13 -.461E-02 -.110E+03   -.514E-04 0.267E-03 0.637E+01   -.105E-02 0.977E-03 0.349E-02
   -.314E+02 -.313E+02 0.135E+03   0.313E+02 0.313E+02 -.143E+03   0.664E-01 0.155E+00 0.670E+01   0.291E-01 -.695E-01 0.310E-01
   -.313E+02 0.313E+02 0.136E+03   0.313E+02 -.313E+02 -.143E+03   0.234E-01 -.155E+00 0.661E+01   0.280E-01 0.686E-01 0.322E-01
   -.870E+01 0.288E-02 0.107E+03   0.872E+01 -.461E-02 -.114E+03   -.638E-01 -.755E-02 0.641E+01   0.313E-01 0.984E-03 -.970E-02
   0.220E+02 0.118E-01 -.889E+02   -.214E+02 -.461E-02 0.961E+02   -.653E+00 -.875E-02 -.634E+01   -.272E-01 -.161E-02 0.624E-01
   0.994E+01 0.142E+02 -.966E+02   -.989E+01 -.142E+02 0.104E+03   -.291E-01 -.109E+00 -.631E+01   -.303E-01 0.299E-01 0.233E-01
   0.993E+01 -.142E+02 -.966E+02   -.989E+01 0.142E+02 0.104E+03   -.209E-01 0.121E+00 -.632E+01   -.304E-01 -.283E-01 0.237E-01
   0.174E-02 0.537E-02 -.976E+02   0.631E-13 -.461E-02 0.105E+03   -.267E-03 0.135E-05 -.635E+01   -.152E-02 -.947E-03 0.283E-01
   -.295E-02 0.687E+01 -.986E+02   0.156E-12 -.688E+01 0.106E+03   0.433E-02 -.305E-01 -.635E+01   -.813E-03 0.276E-01 0.124E-01
   0.519E-02 -.688E+01 -.986E+02   0.995E-13 0.689E+01 0.106E+03   -.445E-02 0.305E-01 -.635E+01   -.133E-02 -.267E-01 0.124E-01
   -.220E+02 0.124E-03 -.889E+02   0.214E+02 -.461E-02 0.961E+02   0.653E+00 0.801E-02 -.634E+01   0.287E-01 -.102E-02 0.631E-01
   -.993E+01 0.142E+02 -.966E+02   0.989E+01 -.142E+02 0.104E+03   0.208E-01 -.120E+00 -.632E+01   0.311E-01 0.300E-01 0.238E-01
   -.994E+01 -.142E+02 -.966E+02   0.989E+01 0.142E+02 0.104E+03   0.293E-01 0.109E+00 -.631E+01   0.318E-01 -.290E-01 0.237E-01
   0.313E+02 -.313E+02 -.136E+03   -.313E+02 0.313E+02 0.143E+03   0.255E-01 0.452E-01 -.673E+01   -.702E-01 -.294E-01 0.301E-01
   0.313E+02 0.313E+02 -.135E+03   -.313E+02 -.313E+02 0.143E+03   0.247E-01 -.853E-01 -.681E+01   -.690E-01 0.258E-01 0.259E-01
   0.874E+01 0.209E-03 -.107E+03   -.873E+01 -.172E-02 0.114E+03   0.673E-01 -.827E-02 -.643E+01   -.460E-01 0.209E-02 0.213E-01
   0.201E-02 -.866E+01 -.107E+03   -.639E-13 0.872E+01 0.114E+03   -.859E-02 -.334E-01 -.640E+01   -.177E-02 -.296E-01 -.117E-01
   0.132E-02 0.866E+01 -.107E+03   -.426E-13 -.872E+01 0.114E+03   0.745E-02 0.334E-01 -.640E+01   -.936E-03 0.285E-01 -.118E-01
   0.110E-02 0.653E-03 -.103E+03   -.426E-13 -.172E-02 0.110E+03   -.196E-03 0.398E-04 -.638E+01   -.966E-03 0.103E-02 0.186E-02
   -.313E+02 -.313E+02 -.135E+03   0.313E+02 0.313E+02 0.143E+03   -.225E-01 0.838E-01 -.681E+01   0.712E-01 -.278E-01 0.262E-01
   -.313E+02 0.313E+02 -.136E+03   0.313E+02 -.313E+02 0.143E+03   -.272E-01 -.444E-01 -.674E+01   0.707E-01 0.283E-01 0.281E-01
   -.874E+01 -.759E-03 -.107E+03   0.873E+01 -.172E-02 0.114E+03   -.672E-01 0.906E-02 -.643E+01   0.469E-01 0.126E-02 0.211E-01
   -.796E-02 -.219E+02 0.889E+02   -.107E-12 0.214E+02 -.961E+02   0.910E-02 0.674E+00 0.617E+01   0.176E-02 -.286E-01 0.636E-01
   0.468E-02 0.219E+02 0.889E+02   -.110E-12 -.214E+02 -.961E+02   -.792E-02 -.674E+00 0.617E+01   0.755E-03 0.272E-01 0.629E-01
   -.995E-03 -.853E-04 0.975E+02   -.110E-12 -.172E-02 -.105E+03   0.114E-03 0.289E-03 0.629E+01   0.943E-03 0.154E-02 0.304E-01
   0.143E+02 -.990E+01 0.965E+02   -.142E+02 0.989E+01 -.104E+03   -.786E-01 0.552E-01 0.630E+01   -.302E-01 -.301E-01 0.226E-01
   0.143E+02 0.991E+01 0.965E+02   -.142E+02 -.989E+01 -.104E+03   -.670E-01 -.633E-01 0.629E+01   -.292E-01 0.286E-01 0.219E-01
   0.690E+01 -.353E-02 0.986E+02   -.688E+01 -.172E-02 -.106E+03   0.398E-02 0.445E-02 0.634E+01   -.287E-01 0.138E-02 0.123E-01
   -.143E+02 -.991E+01 0.965E+02   0.142E+02 0.989E+01 -.104E+03   0.669E-01 0.631E-01 0.629E+01   0.284E-01 -.301E-01 0.223E-01
   -.143E+02 0.990E+01 0.965E+02   0.142E+02 -.989E+01 -.104E+03   0.776E-01 -.550E-01 0.630E+01   0.285E-01 0.294E-01 0.225E-01
   -.690E+01 0.475E-02 0.986E+02   0.688E+01 -.172E-02 -.106E+03   -.412E-02 -.436E-02 0.634E+01   0.277E-01 0.754E-03 0.123E-01
 -----------------------------------------------------------------------------------------------
   0.354E-01 -.286E-01 -.257E+00   -.604E-13 0.959E-13 -.156E-11   -.245E-01 0.186E-01 0.127E+00   -.547E-02 0.627E-02 0.397E+00
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      5.66072      2.39483         0.243697     -0.612074      0.005586
      0.00000      9.43453      2.39483        -0.245231      0.602947      0.008080
      3.77381      1.88691      2.39483        -0.277507      0.258333     -0.153535
      3.77381      5.66072      2.39483        -0.117702     -0.019609      0.009907
      3.77381      9.43453      2.39483        -0.047028     -0.051600      0.009964
      7.54763      1.88691      2.39483         0.286315     -0.257524     -0.151217
      7.54763      5.66072      2.39483         0.048520      0.050235      0.009793
      7.54763      9.43453      2.39483         0.116942      0.020648      0.009443
      0.00000      0.00000      0.00000        -0.100090     -0.913235      1.353734
      0.00000      3.77381      0.00000         0.098984      0.914885      1.361642
      0.00000      7.54763      0.00000        -0.000097     -0.001906      0.124463
      3.77381      0.00000      0.00000        -0.015830      0.080936      0.034907
      3.77381      3.77381      0.00000        -0.030756     -0.063084      0.043957
      3.77381      7.54763      0.00000        -0.021520     -0.012906      0.019869
      7.54763      0.00000      0.00000         0.030650      0.063840      0.044993
      7.54763      3.77381      0.00000         0.017254     -0.081067      0.035927
      7.54763      7.54763      0.00000         0.021601      0.012376      0.020065
      1.88691      0.00000      7.18448         0.158681     -0.215725      0.053617
      1.88691      3.77381      7.18448         0.151394      0.210358      0.051980
      1.88691      7.54763      7.18448        -0.018160     -0.007045      0.016632
      5.66072      0.00000      7.18448         0.006919     -0.014761      0.008236
      5.66072      3.77381      7.18448        -0.006384      0.014930      0.008446
      5.66072      7.54763      7.18448         0.000072     -0.000151      0.009843
      9.43453      0.00000      7.18448        -0.152056     -0.209448      0.051281
      9.43453      3.77381      7.18448        -0.158476      0.215556      0.053794
      9.43453      7.54763      7.18448         0.018077      0.006361      0.016488
      1.88691      1.88691      4.78965         0.979566      0.105815     -0.923957
      1.88691      5.66072      4.78965        -0.108590      0.049707     -0.108711
      1.88691      9.43453      4.78965        -0.125677     -0.066423     -0.100290
      5.66072      1.88691      4.78965         0.001644     -0.000065     -0.044808
      5.66072      5.66072      4.78965        -0.012552      0.020366     -0.024087
      5.66072      9.43453      4.78965         0.012949     -0.020267     -0.024009
      9.43453      1.88691      4.78965        -0.980925     -0.105091     -0.932159
      9.43453      5.66072      4.78965         0.125882      0.065286     -0.101295
      9.43453      9.43453      4.78965         0.107918     -0.049443     -0.107896
      0.00000      1.88691      0.41117         0.000890     -0.000405     -0.790342
      0.00000      5.66072      0.41117        -0.089381      0.021417     -0.182098
      0.00000      9.43453      0.41117         0.089801     -0.018146     -0.180597
      3.77381      1.88691      0.41117         0.037324     -0.012355     -0.102155
      3.77381      5.66072      0.41117         0.004827     -0.006069      0.004514
      3.77381      9.43453      0.41117         0.002350      0.021607      0.016473
      7.54763      1.88691      0.41117        -0.037622      0.011702     -0.102894
      7.54763      5.66072      0.41117        -0.002498     -0.020887      0.016358
      7.54763      9.43453      0.41117        -0.004789      0.006035      0.004414
      0.00000      0.00000      1.98365        -0.196329     -0.451677     -0.537102
      0.00000      3.77381      1.98365         0.197701      0.455274     -0.541377
      0.00000      7.54763      1.98365         0.000028      0.001579     -0.284248
      3.77381      0.00000      1.98365        -0.094196     -0.016363      0.058311
      3.77381      3.77381      1.98365        -0.032849      0.047336      0.007868
      3.77381      7.54763      1.98365         0.004738      0.021059     -0.029386
      7.54763      0.00000      1.98365         0.032053     -0.049172      0.006999
      7.54763      3.77381      1.98365         0.092956      0.018023      0.057391
      7.54763      7.54763      1.98365        -0.004802     -0.020758     -0.029481
      0.00000      1.88691      4.37848         0.000309     -0.000546      0.757451
      0.00000      5.66072      4.37848        -0.011335      0.032568      0.165111
      0.00000      9.43453      4.37848         0.011794     -0.032254      0.164249
      3.77381      1.88691      4.37848        -0.052835     -0.094800      0.143984
      3.77381      5.66072      4.37848         0.026383     -0.008844      0.003366
      3.77381      9.43453      4.37848         0.010830      0.011522     -0.008588
      7.54763      1.88691      4.37848         0.050036      0.094485      0.145299
      7.54763      5.66072      4.37848        -0.011422     -0.011391     -0.008377
      7.54763      9.43453      4.37848        -0.026266      0.008795      0.003341
      1.88691      1.88691      2.80600         0.241053      0.170156      0.330383
      1.88691      5.66072      2.80600         0.183608     -0.001589      0.048742
      1.88691      9.43453      2.80600         0.152376      0.060965      0.001172
      5.66072      1.88691      2.80600        -0.001586     -0.000028      0.277238
      5.66072      5.66072      2.80600         0.020692     -0.012506      0.030386
      5.66072      9.43453      2.80600        -0.021308      0.012571      0.030287
      9.43453      1.88691      2.80600        -0.244413     -0.171555      0.334868
      9.43453      5.66072      2.80600        -0.153952     -0.059731      0.002170
      9.43453      9.43453      2.80600        -0.181685      0.002233      0.048008
      1.88691      0.00000      5.20083        -0.027218      0.147277      0.034323
      1.88691      3.77381      5.20083        -0.028215     -0.134522      0.051358
      1.88691      7.54763      5.20083         0.015686      0.010072      0.036593
      5.66072      0.00000      5.20083         0.009381      0.013376      0.029319
      5.66072      3.77381      5.20083        -0.009677     -0.013363      0.029231
      5.66072      7.54763      5.20083        -0.000031     -0.000050      0.026435
      9.43453      0.00000      5.20083         0.028588      0.133336      0.052220
      9.43453      3.77381      5.20083         0.027058     -0.145978      0.035160
      9.43453      7.54763      5.20083        -0.015647     -0.009688      0.036692
      1.88691      1.88691      6.77331        -0.203892     -0.004580     -0.028445
      1.88691      5.66072      6.77331        -0.009584     -0.071577      0.016833
      1.88691      9.43453      6.77331        -0.009638      0.080569      0.011900
      5.66072      1.88691      6.77331        -0.000092     -0.000190     -0.012451
      5.66072      5.66072      6.77331         0.001215     -0.020092     -0.015761
      5.66072      9.43453      6.77331        -0.001270      0.020281     -0.015711
      9.43453      1.88691      6.77331         0.203959      0.003816     -0.027451
      9.43453      5.66072      6.77331         0.009608     -0.079889      0.012007
      9.43453      9.43453      6.77331         0.009655      0.071684      0.016816
      1.88691      0.00000      9.16813        -0.021055      0.030366     -0.100210
      1.88691      3.77381      9.16813        -0.009019     -0.031900     -0.113673
      1.88691      7.54763      9.16813         0.042200     -0.009274     -0.046292
      5.66072      0.00000      9.16813        -0.009909     -0.008005     -0.036413
      5.66072      3.77381      9.16813         0.009200      0.007994     -0.036526
      5.66072      7.54763      9.16813        -0.000093      0.000010     -0.033609
      9.43453      0.00000      9.16813         0.010165      0.031356     -0.112937
      9.43453      3.77381      9.16813         0.019730     -0.030003     -0.101186
      9.43453      7.54763      9.16813        -0.042069      0.009553     -0.046293
      0.00000      0.00000      7.59565         0.004395      0.207534     -0.068381
      0.00000      3.77381      7.59565        -0.003789     -0.207605     -0.069431
      0.00000      7.54763      7.59565         0.000079      0.000068     -0.020622
      3.77381      0.00000      7.59565        -0.053087      0.018689     -0.017016
      3.77381      3.77381      7.59565        -0.044407     -0.018903     -0.021926
      3.77381      7.54763      7.59565         0.002648      0.001262      0.011167
      7.54763      0.00000      7.59565         0.044348      0.018850     -0.022028
      7.54763      3.77381      7.59565         0.052530     -0.018638     -0.017249
      7.54763      7.54763      7.59565        -0.002717     -0.001241      0.011137
 -----------------------------------------------------------------------------------
    total drift:                                0.000215     -0.000115      0.003980


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1171.62126540 eV

  energy  without entropy=    -1171.62126540  energy(sigma->0) =    -1171.62126540
 


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


    POTLOK:  cpu time    2.7972: real time    2.8748


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




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


    WAVPRE:  cpu time    0.0401: real time    0.0968
    FEWALD:  cpu time    0.0068: real time    0.0072

 real space projection operators:
  total allocation   :      26201.09 KBytes
  max/ min on nodes  :       2193.77       2173.39

    ORTHCH:  cpu time    0.3432: real time    0.3616
     LOOP+:  cpu time 2390.2871: real time 2432.1269


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


    POTLOK:  cpu time    0.3258: real time    0.3316
    SETDIJ:  cpu time    2.4318: real time    2.4604
     EDDAV:  cpu time   59.5255: real time   61.0126
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1208
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.4049: real time   63.9280

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.3858661E+00  (-0.1560650E+01)
 number of electron     851.9999667 magnetization       3.9999989
 augmentation part      164.0280243 magnetization       0.8737366

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25942.60149485
  -exchange      EXHF   =      2655.14208343
  -V(xc)+E(xc)   XCENC  =      3211.19349916
  PAW double counting   =    102845.77250016  -101897.81414269
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13550.98350290
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.23532120 eV

  energy without entropy =    -1171.23532120  energy(sigma->0) =    -1171.23532120
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3267: real time    0.3332
    SETDIJ:  cpu time    2.4307: real time    2.4521
     EDDAV:  cpu time   59.8538: real time   60.4606
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1243
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   62.7384: real time   63.3735

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.5340535E+00  (-0.3628523E+00)
 number of electron     851.9999665 magnetization       3.9999996
 augmentation part      164.0152753 magnetization       0.8712305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25942.74995903
  -exchange      EXHF   =      2655.27007662
  -V(xc)+E(xc)   XCENC  =      3211.19426740
  PAW double counting   =    102867.93273451  -101919.89734280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13551.57488793
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.76937473 eV

  energy without entropy =    -1171.76937473  energy(sigma->0) =    -1171.76937473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3225: real time    0.3254
    SETDIJ:  cpu time    2.4438: real time    2.4564
     EDDAV:  cpu time   59.1988: real time   60.7223
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1270: real time    0.1273
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.0946: real time   63.6339

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) :-0.6811530E-01  (-0.4331364E-01)
 number of electron     851.9999664 magnetization       3.9999992
 augmentation part      163.9998544 magnetization       0.8702155

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25944.41388044
  -exchange      EXHF   =      2655.40869131
  -V(xc)+E(xc)   XCENC  =      3211.23590516
  PAW double counting   =    102886.39720991  -101938.17976783
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13550.34138463
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.83749003 eV

  energy without entropy =    -1171.83749003  energy(sigma->0) =    -1171.83749003
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3306: real time    0.3375
    SETDIJ:  cpu time    2.4687: real time    2.5584
     EDDAV:  cpu time   58.1144: real time   58.5124
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1220
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0381: real time   61.5327

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.6507597E-02  (-0.6088013E-02)
 number of electron     851.9999663 magnetization       3.9999995
 augmentation part      163.9963211 magnetization       0.8707847

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25945.21690167
  -exchange      EXHF   =      2655.49592999
  -V(xc)+E(xc)   XCENC  =      3211.26098714
  PAW double counting   =    102899.58203942  -101951.25270826
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.76908075
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.84399763 eV

  energy without entropy =    -1171.84399763  energy(sigma->0) =    -1171.84399763
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3231: real time    0.3253
    SETDIJ:  cpu time    2.4575: real time    2.4585
     EDDAV:  cpu time   59.4118: real time   61.1020
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1236
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3168: real time   64.0117

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.4949367E-02  (-0.2464744E-02)
 number of electron     851.9999663 magnetization       3.9999993
 augmentation part      163.9966293 magnetization       0.8706576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25945.67433325
  -exchange      EXHF   =      2655.52137099
  -V(xc)+E(xc)   XCENC  =      3211.27812818
  PAW double counting   =    102906.72353606  -101958.30579403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.44759143
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.84894700 eV

  energy without entropy =    -1171.84894700  energy(sigma->0) =    -1171.84894700
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3589: real time    0.3638
    SETDIJ:  cpu time    2.4652: real time    2.4663
     EDDAV:  cpu time   60.6642: real time   61.1841
       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   63.6156: real time   64.1421

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) :-0.3055392E-02  (-0.1864534E-02)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      163.9965782 magnetization       0.8713732

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25946.01681902
  -exchange      EXHF   =      2655.55097640
  -V(xc)+E(xc)   XCENC  =      3211.29019555
  PAW double counting   =    102911.25470133  -101962.76938907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.21740407
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85200239 eV

  energy without entropy =    -1171.85200239  energy(sigma->0) =    -1171.85200239
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3389: real time    0.3439
    SETDIJ:  cpu time    2.4306: real time    2.4570
     EDDAV:  cpu time   58.4157: real time   58.8477
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1223
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3097: real time   61.7731

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) :-0.1050028E-02  (-0.2052081E-02)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      163.9975716 magnetization       0.8711684

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25946.33274308
  -exchange      EXHF   =      2655.59568160
  -V(xc)+E(xc)   XCENC  =      3211.30194905
  PAW double counting   =    102914.69404924  -101966.15617366
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13549.01155205
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85305242 eV

  energy without entropy =    -1171.85305242  energy(sigma->0) =    -1171.85305242
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3406: real time    0.3450
    SETDIJ:  cpu time    2.5037: real time    2.5335
     EDDAV:  cpu time   58.1169: real time   58.5467
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1409: real time    0.1427
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1049: real time   61.5707

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) :-0.5964398E-03  (-0.1213071E-02)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      163.9984119 magnetization       0.8720052

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25946.60677029
  -exchange      EXHF   =      2655.62211929
  -V(xc)+E(xc)   XCENC  =      3211.31133136
  PAW double counting   =    102917.07492352  -101968.50497213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.80601708
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85364886 eV

  energy without entropy =    -1171.85364886  energy(sigma->0) =    -1171.85364886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3145: real time    0.3234
    SETDIJ:  cpu time    2.4193: real time    2.4487
     EDDAV:  cpu time   58.8295: real time   60.2729
       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   61.6880: real time   63.1697

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3208039E-03  (-0.5401025E-03)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      163.9995208 magnetization       0.8726977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25946.82225132
  -exchange      EXHF   =      2655.63951264
  -V(xc)+E(xc)   XCENC  =      3211.31887987
  PAW double counting   =    102918.56685174  -101969.98400361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.62869547
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85396966 eV

  energy without entropy =    -1171.85396966  energy(sigma->0) =    -1171.85396966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3185: real time    0.3223
    SETDIJ:  cpu time    2.4646: real time    2.4660
     EDDAV:  cpu time   58.3796: real time   59.0559
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1306: real time    0.1315
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.2959: real time   61.9782

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.3940006E-03  (-0.3550992E-03)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0002483 magnetization       0.8728026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25946.98005126
  -exchange      EXHF   =      2655.65002098
  -V(xc)+E(xc)   XCENC  =      3211.32413904
  PAW double counting   =    102919.49034362  -101970.91037844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.48417410
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85436366 eV

  energy without entropy =    -1171.85436366  energy(sigma->0) =    -1171.85436366
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3292: real time    0.3354
    SETDIJ:  cpu time    2.4696: real time    2.5160
     EDDAV:  cpu time   57.7952: real time   58.9878
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1226
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.7157: real time   61.9644

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.5802676E-03  (-0.2273017E-03)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0006669 magnetization       0.8732406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.10925550
  -exchange      EXHF   =      2655.65446522
  -V(xc)+E(xc)   XCENC  =      3211.32782334
  PAW double counting   =    102920.24274570  -101971.66876703
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.35769214
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85494393 eV

  energy without entropy =    -1171.85494393  energy(sigma->0) =    -1171.85494393
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3446: real time    0.3533
    SETDIJ:  cpu time    2.4431: real time    2.4612
     EDDAV:  cpu time   58.2576: real time   58.8115
       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   61.1667: real time   61.7474

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.6476580E-03  (-0.1358896E-03)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0010070 magnetization       0.8736483

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.21021964
  -exchange      EXHF   =      2655.65530876
  -V(xc)+E(xc)   XCENC  =      3211.33048186
  PAW double counting   =    102920.79792072  -101972.23184063
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.25297915
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85559159 eV

  energy without entropy =    -1171.85559159  energy(sigma->0) =    -1171.85559159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3180: real time    0.3197
    SETDIJ:  cpu time    2.4650: real time    2.4661
     EDDAV:  cpu time   59.0141: real time   59.6584
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1204
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9197: real time   62.5668

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.6049007E-03  (-0.9484770E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0012931 magnetization       0.8738396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.28359276
  -exchange      EXHF   =      2655.65553136
  -V(xc)+E(xc)   XCENC  =      3211.33243505
  PAW double counting   =    102921.20095901  -101972.64426581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.17299983
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85619649 eV

  energy without entropy =    -1171.85619649  energy(sigma->0) =    -1171.85619649
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3187: real time    0.3212
    SETDIJ:  cpu time    2.4329: real time    2.4498
     EDDAV:  cpu time   58.5768: real time   59.1504
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1182
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4489: real time   62.0419

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.5230922E-03  (-0.7381094E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013404 magnetization       0.8738234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.34256235
  -exchange      EXHF   =      2655.65653378
  -V(xc)+E(xc)   XCENC  =      3211.33403626
  PAW double counting   =    102921.54292894  -101972.99477156
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.10862115
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85671958 eV

  energy without entropy =    -1171.85671958  energy(sigma->0) =    -1171.85671958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3295: real time    0.3315
    SETDIJ:  cpu time    2.4837: real time    2.4840
     EDDAV:  cpu time   58.0149: real time   58.7599
       DOS:  cpu time    0.0014: real time    0.0016
    CHARGE:  cpu time    0.1237: real time    0.1260
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.9548: real time   61.7045

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.4392607E-03  (-0.5937436E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013437 magnetization       0.8738706

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.39355133
  -exchange      EXHF   =      2655.65739670
  -V(xc)+E(xc)   XCENC  =      3211.33535780
  PAW double counting   =    102921.85978277  -101973.31709179
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.05478948
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85715884 eV

  energy without entropy =    -1171.85715884  energy(sigma->0) =    -1171.85715884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3470: real time    0.3587
    SETDIJ:  cpu time    2.4324: real time    2.4523
     EDDAV:  cpu time   60.5988: real time   62.3871
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.1272: real time    0.1273
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.5085: real time   65.3284

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.3686099E-03  (-0.4834204E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013149 magnetization       0.8738997

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.44173034
  -exchange      EXHF   =      2655.65947613
  -V(xc)+E(xc)   XCENC  =      3211.33671982
  PAW double counting   =    102922.16826497  -101973.62857191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.00742261
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85752745 eV

  energy without entropy =    -1171.85752745  energy(sigma->0) =    -1171.85752745
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3528: real time    0.3578
    SETDIJ:  cpu time    2.4588: real time    2.4718
     EDDAV:  cpu time   59.9925: real time   60.6561
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1242
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.9295: real time   63.6125

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.3146962E-03  (-0.4132353E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013184 magnetization       0.8738949

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.48731459
  -exchange      EXHF   =      2655.66255042
  -V(xc)+E(xc)   XCENC  =      3211.33814641
  PAW double counting   =    102922.46319235  -101973.92474251
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.96541071
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85784215 eV

  energy without entropy =    -1171.85784215  energy(sigma->0) =    -1171.85784215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3309: real time    0.3381
    SETDIJ:  cpu time    2.4363: real time    2.4428
     EDDAV:  cpu time   57.9773: real time   58.8022
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1227
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.8691: real time   61.7083

 eigenvalue-minimisations  :  2208
 total energy-change (2. order) :-0.2746203E-03  (-0.3742038E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013254 magnetization       0.8738733

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.53307897
  -exchange      EXHF   =      2655.66632179
  -V(xc)+E(xc)   XCENC  =      3211.33965872
  PAW double counting   =    102922.74659468  -101974.20802353
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.92532594
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85811677 eV

  energy without entropy =    -1171.85811677  energy(sigma->0) =    -1171.85811677
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3320: real time    0.3409
    SETDIJ:  cpu time    2.4338: real time    2.4620
     EDDAV:  cpu time   60.0046: real time   61.7454
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1291: real time    0.1298
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9019: real time   64.6803

 eigenvalue-minimisations  :  2224
 total energy-change (2. order) :-0.2438627E-03  (-0.3399065E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013529 magnetization       0.8738632

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.57829737
  -exchange      EXHF   =      2655.67031935
  -V(xc)+E(xc)   XCENC  =      3211.34118216
  PAW double counting   =    102923.02191676  -101974.48235676
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.88686125
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85836063 eV

  energy without entropy =    -1171.85836063  energy(sigma->0) =    -1171.85836063
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3515: real time    0.3612
    SETDIJ:  cpu time    2.4374: real time    2.4575
     EDDAV:  cpu time   57.3495: real time   58.8862
       DOS:  cpu time    0.0010: real time    0.0009
    CHARGE:  cpu time    0.1162: real time    0.1176
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.2570: real time   61.8247

 eigenvalue-minimisations  :  2184
 total energy-change (2. order) :-0.2184129E-03  (-0.3070624E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0013761 magnetization       0.8738560

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.62255505
  -exchange      EXHF   =      2655.67448002
  -V(xc)+E(xc)   XCENC  =      3211.34270904
  PAW double counting   =    102923.28404994  -101974.74314266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.84985683
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85857904 eV

  energy without entropy =    -1171.85857904  energy(sigma->0) =    -1171.85857904
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3471: real time    0.3522
    SETDIJ:  cpu time    2.4386: real time    2.4554
     EDDAV:  cpu time   59.2974: real time   59.8870
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1236
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.2082: real time   62.8210

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.1961383E-03  (-0.2780564E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0014306 magnetization       0.8738505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.66456436
  -exchange      EXHF   =      2655.67856634
  -V(xc)+E(xc)   XCENC  =      3211.34417919
  PAW double counting   =    102923.53224056  -101974.98994260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.81499079
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85877518 eV

  energy without entropy =    -1171.85877518  energy(sigma->0) =    -1171.85877518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3256: real time    0.3307
    SETDIJ:  cpu time    2.4368: real time    2.4485
     EDDAV:  cpu time   59.8498: real time   61.3109
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1185: real time    0.1203
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7329: real time   64.2127

 eigenvalue-minimisations  :  2144
 total energy-change (2. order) :-0.1763172E-03  (-0.2513061E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0014738 magnetization       0.8738592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.70469849
  -exchange      EXHF   =      2655.68250335
  -V(xc)+E(xc)   XCENC  =      3211.34558891
  PAW double counting   =    102923.76334026  -101975.21981661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.78160539
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85895150 eV

  energy without entropy =    -1171.85895150  energy(sigma->0) =    -1171.85895150
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3231
    SETDIJ:  cpu time    2.4251: real time    2.4442
     EDDAV:  cpu time   59.2801: real time   59.5750
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1214
    MIXING:  cpu time    0.0024: real time    0.0024
    --------------------------------------------
      LOOP:  cpu time   62.1466: real time   62.4671

 eigenvalue-minimisations  :  2216
 total energy-change (2. order) :-0.1585999E-03  (-0.2245493E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0015509 magnetization       0.8738614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.74255592
  -exchange      EXHF   =      2655.68617223
  -V(xc)+E(xc)   XCENC  =      3211.34691171
  PAW double counting   =    102923.97696670  -101975.43236313
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.74997818
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85911010 eV

  energy without entropy =    -1171.85911010  energy(sigma->0) =    -1171.85911010
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3308: real time    0.3333
    SETDIJ:  cpu time    2.4300: real time    2.4486
     EDDAV:  cpu time   59.7702: real time   61.4386
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.1262: real time    0.1267
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.6605: real time   64.3506

 eigenvalue-minimisations  :  2128
 total energy-change (2. order) :-0.1428083E-03  (-0.1987285E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0016242 magnetization       0.8738799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.77799050
  -exchange      EXHF   =      2655.68956166
  -V(xc)+E(xc)   XCENC  =      3211.34814853
  PAW double counting   =    102924.17281941  -101975.62748264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.72004586
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85925291 eV

  energy without entropy =    -1171.85925291  energy(sigma->0) =    -1171.85925291
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3221: real time    0.3244
    SETDIJ:  cpu time    2.4856: real time    2.5067
     EDDAV:  cpu time   59.8641: real time   60.4371
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1304: real time    0.1305
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.8044: real time   63.4008

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) :-0.1287520E-03  (-0.1767074E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0016786 magnetization       0.8739045

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.81092360
  -exchange      EXHF   =      2655.69266914
  -V(xc)+E(xc)   XCENC  =      3211.34929565
  PAW double counting   =    102924.35326478  -101975.80743554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69198858
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85938166 eV

  energy without entropy =    -1171.85938166  energy(sigma->0) =    -1171.85938166
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  26)  ---------------------------------------


    POTLOK:  cpu time    0.3222: real time    0.3226
    SETDIJ:  cpu time    2.4841: real time    2.4874
     EDDAV:  cpu time   59.5110: real time   59.9950
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1468: real time    0.1470
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4663: real time   62.9542

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1163599E-03  (-0.1562380E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0017551 magnetization       0.8739178

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.84130476
  -exchange      EXHF   =      2655.69550706
  -V(xc)+E(xc)   XCENC  =      3211.35034793
  PAW double counting   =    102924.51899077  -101975.97283317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.66594234
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85949802 eV

  energy without entropy =    -1171.85949802  energy(sigma->0) =    -1171.85949802
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  27)  ---------------------------------------


    POTLOK:  cpu time    0.4120: real time    0.4125
    SETDIJ:  cpu time    2.4486: real time    2.4494
     EDDAV:  cpu time   58.3249: real time   58.8621
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1284: real time    0.1284
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3162: real time   61.8546

 eigenvalue-minimisations  :  2120
 total energy-change (2. order) :-0.1053662E-03  (-0.1384449E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0018117 magnetization       0.8739283

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.86981045
  -exchange      EXHF   =      2655.69810925
  -V(xc)+E(xc)   XCENC  =      3211.35133032
  PAW double counting   =    102924.66913928  -101976.12277625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.64133203
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85960338 eV

  energy without entropy =    -1171.85960338  energy(sigma->0) =    -1171.85960338
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  28)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3197
    SETDIJ:  cpu time    2.4594: real time    2.4619
     EDDAV:  cpu time   59.0137: real time   59.6159
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1249: real time    0.1250
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9185: real time   62.5247

 eigenvalue-minimisations  :  2080
 total energy-change (2. order) :-0.9553992E-04  (-0.1231162E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0018606 magnetization       0.8739504

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.89611244
  -exchange      EXHF   =      2655.70053147
  -V(xc)+E(xc)   XCENC  =      3211.35224276
  PAW double counting   =    102924.81313956  -101976.26664778
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.61858899
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85969892 eV

  energy without entropy =    -1171.85969892  energy(sigma->0) =    -1171.85969892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  29)  ---------------------------------------


    POTLOK:  cpu time    0.3254: real time    0.3259
    SETDIJ:  cpu time    2.4558: real time    2.4746
     EDDAV:  cpu time   58.9300: real time   59.7907
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1212
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   61.8372: real time   62.7172

 eigenvalue-minimisations  :  2104
 total energy-change (2. order) :-0.8678807E-04  (-0.1097568E-04)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0019209 magnetization       0.8739635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.92028059
  -exchange      EXHF   =      2655.70273666
  -V(xc)+E(xc)   XCENC  =      3211.35307867
  PAW double counting   =    102924.94203485  -101976.39548823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.59760356
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85978571 eV

  energy without entropy =    -1171.85978571  energy(sigma->0) =    -1171.85978571
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  30)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3209
    SETDIJ:  cpu time    2.4549: real time    2.4554
     EDDAV:  cpu time   58.7020: real time   59.9163
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1232
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5991: real time   62.8182

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) :-0.7901659E-04  (-0.9851978E-05)
 number of electron     851.9999662 magnetization       3.9999994
 augmentation part      164.0019692 magnetization       0.8739753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.94306288
  -exchange      EXHF   =      2655.70482389
  -V(xc)+E(xc)   XCENC  =      3211.35386621
  PAW double counting   =    102925.06398280  -101976.51741516
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.57779608
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85986473 eV

  energy without entropy =    -1171.85986473  energy(sigma->0) =    -1171.85986473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  31)  ---------------------------------------


    POTLOK:  cpu time    0.3252: real time    0.3309
    SETDIJ:  cpu time    2.4431: real time    2.4577
     EDDAV:  cpu time   57.2675: real time   57.7567
       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   60.1590: real time   60.6686

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) :-0.7201204E-04  (-0.8799725E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0020126 magnetization       0.8739842

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.96401010
  -exchange      EXHF   =      2655.70675395
  -V(xc)+E(xc)   XCENC  =      3211.35459003
  PAW double counting   =    102925.17655159  -101976.63001545
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.55954324
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.85993674 eV

  energy without entropy =    -1171.85993674  energy(sigma->0) =    -1171.85993674
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  32)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3176
    SETDIJ:  cpu time    2.4447: real time    2.4452
     EDDAV:  cpu time   57.5414: real time   57.9238
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1208
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.4254: real time   60.8099

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.6569309E-04  (-0.7948156E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0020546 magnetization       0.8739929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25947.98376073
  -exchange      EXHF   =      2655.70859305
  -V(xc)+E(xc)   XCENC  =      3211.35527569
  PAW double counting   =    102925.28447019  -101976.73792085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.54239628
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86000243 eV

  energy without entropy =    -1171.86000243  energy(sigma->0) =    -1171.86000243
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  33)  ---------------------------------------


    POTLOK:  cpu time    0.3150: real time    0.3183
    SETDIJ:  cpu time    2.4464: real time    2.4577
     EDDAV:  cpu time   56.5114: real time   57.7753
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1143: real time    0.1182
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.3894: real time   60.6717

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.6001102E-04  (-0.7173263E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0020892 magnetization       0.8740022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.00227054
  -exchange      EXHF   =      2655.71032011
  -V(xc)+E(xc)   XCENC  =      3211.35591644
  PAW double counting   =    102925.38330086  -101976.83673307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.52633273
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86006245 eV

  energy without entropy =    -1171.86006245  energy(sigma->0) =    -1171.86006245
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  34)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3215
    SETDIJ:  cpu time    2.4365: real time    2.4691
     EDDAV:  cpu time   57.1578: real time   58.7834
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1204
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.0304: real time   61.6967

 eigenvalue-minimisations  :  2016
 total energy-change (2. order) :-0.5488975E-04  (-0.6498764E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0021315 magnetization       0.8740080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.01984685
  -exchange      EXHF   =      2655.71196359
  -V(xc)+E(xc)   XCENC  =      3211.35652492
  PAW double counting   =    102925.47950450  -101976.93283253
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.51116745
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86011733 eV

  energy without entropy =    -1171.86011733  energy(sigma->0) =    -1171.86011733
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  35)  ---------------------------------------


    POTLOK:  cpu time    0.3145: real time    0.3177
    SETDIJ:  cpu time    2.4327: real time    2.4441
     EDDAV:  cpu time   57.4986: real time   59.1794
       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   60.3680: real time   62.0633

 eigenvalue-minimisations  :  2040
 total energy-change (2. order) :-0.5026594E-04  (-0.5888266E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0021659 magnetization       0.8740121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.03636840
  -exchange      EXHF   =      2655.71353060
  -V(xc)+E(xc)   XCENC  =      3211.35710156
  PAW double counting   =    102925.56760492  -101977.02088571
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.49688707
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86016760 eV

  energy without entropy =    -1171.86016760  energy(sigma->0) =    -1171.86016760
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  36)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3228
    SETDIJ:  cpu time    2.4749: real time    2.4804
     EDDAV:  cpu time   57.3127: real time   57.9368
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1297: real time    0.1305
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2420: real time   60.8728

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4607561E-04  (-0.5350271E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0021994 magnetization       0.8740172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.05199422
  -exchange      EXHF   =      2655.71501537
  -V(xc)+E(xc)   XCENC  =      3211.35764645
  PAW double counting   =    102925.65389368  -101977.10709990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.48341154
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86021368 eV

  energy without entropy =    -1171.86021368  energy(sigma->0) =    -1171.86021368
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  37)  ---------------------------------------


    POTLOK:  cpu time    0.3245: real time    0.3262
    SETDIJ:  cpu time    2.5053: real time    2.5325
     EDDAV:  cpu time   58.1566: real time   59.7936
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1277: real time    0.1305
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1164: real time   62.7851

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) :-0.4225262E-04  (-0.4873222E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0022314 magnetization       0.8740274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.06670408
  -exchange      EXHF   =      2655.71641740
  -V(xc)+E(xc)   XCENC  =      3211.35816104
  PAW double counting   =    102925.73261373  -101977.18575361
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.47072690
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86025593 eV

  energy without entropy =    -1171.86025593  energy(sigma->0) =    -1171.86025593
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  38)  ---------------------------------------


    POTLOK:  cpu time    0.3268: real time    0.3321
    SETDIJ:  cpu time    2.3699: real time    2.4660
     EDDAV:  cpu time   57.2320: real time   58.7114
       DOS:  cpu time    0.0017: real time    0.0017
    CHARGE:  cpu time    0.1248: real time    0.1250
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   60.0573: real time   61.6381

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) :-0.3880309E-04  (-0.4460334E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0022634 magnetization       0.8740310

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.08070636
  -exchange      EXHF   =      2655.71774972
  -V(xc)+E(xc)   XCENC  =      3211.35865066
  PAW double counting   =    102925.80927995  -101977.26233300
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.45867219
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86029473 eV

  energy without entropy =    -1171.86029473  energy(sigma->0) =    -1171.86029473
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  39)  ---------------------------------------


    POTLOK:  cpu time    0.3247: real time    0.3288
    SETDIJ:  cpu time    2.4092: real time    2.4659
     EDDAV:  cpu time   57.8912: real time   59.0231
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1192: real time    0.1192
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.7467: real time   61.9394

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.3566859E-04  (-0.4049053E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0022924 magnetization       0.8740384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.09390614
  -exchange      EXHF   =      2655.71901872
  -V(xc)+E(xc)   XCENC  =      3211.35911320
  PAW double counting   =    102925.88071064  -101977.33370431
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.44729900
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86033040 eV

  energy without entropy =    -1171.86033040  energy(sigma->0) =    -1171.86033040
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      2(  40)  ---------------------------------------


    POTLOK:  cpu time    0.3173: real time    0.3177
    SETDIJ:  cpu time    2.4726: real time    2.4735
     EDDAV:  cpu time   57.0818: real time   58.4246
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.8725: real time   61.2167

 eigenvalue-minimisations  :  1912
 total energy-change (2. order) :-0.3281784E-04  (-0.3719292E-05)
 number of electron     851.9999663 magnetization       3.9999994
 augmentation part      164.0022924 magnetization       0.8740384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58022.76138639
  -Hartree energ DENC   =    -25948.10644804
  -exchange      EXHF   =      2655.72022315
  -V(xc)+E(xc)   XCENC  =      3211.35955349
  PAW double counting   =    102925.94923006  -101977.40215043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.43650794
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.86036322 eV

  energy without entropy =    -1171.86036322  energy(sigma->0) =    -1171.86036322
  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 -72.0635       2 -72.0657       3 -72.5953       4 -72.5360       5 -72.5149
       6 -72.5939       7 -72.5140       8 -72.5360       9 -72.1727      10 -72.1704
      11 -72.3687      12 -72.5550      13 -72.5695      14 -72.5124      15 -72.5695
      16 -72.5541      17 -72.5121      18 -72.4873      19 -72.4948      20 -72.4997
      21 -72.5694      22 -72.5690      23 -72.5306      24 -72.4948      25 -72.4861
      26 -72.4994      27 -72.7097      28 -72.5183      29 -72.5036      30 -72.6653
      31 -72.5474      32 -72.5478      33 -72.7080      34 -72.5027      35 -72.5184
      36 -65.0642      37 -64.0241      38 -64.0254      39 -64.2547      40 -64.2074
      41 -64.1943      42 -64.2540      43 -64.1937      44 -64.2072      45 -63.4918
      46 -63.4840      47 -63.8228      48 -64.3880      49 -64.4302      50 -64.1893
      51 -64.4292      52 -64.3866      53 -64.1888      54 -65.6275      55 -64.0895
      56 -64.0905      57 -64.4999      58 -64.2017      59 -64.1892      60 -64.4991
      61 -64.1885      62 -64.2019      63 -65.2730      64 -64.1421      65 -64.0966
      66 -64.2607      67 -64.2150      68 -64.2155      69 -65.2651      70 -64.0950
      71 -64.1431      72 -64.2670      73 -64.2867      74 -64.1785      75 -64.2736
      76 -64.2733      77 -64.2097      78 -64.2860      79 -64.2657      80 -64.1780
      81 -64.2314      82 -64.1820      83 -64.1759      84 -64.2521      85 -64.2128
      86 -64.2131      87 -64.2301      88 -64.1750      89 -64.1819      90 -64.0972
      91 -64.1188      92 -64.1354      93 -64.2307      94 -64.2301      95 -64.1796
      96 -64.1195      97 -64.0957      98 -64.1353      99 -64.0571     100 -64.0558
     101 -64.1153     102 -64.2205     103 -64.2259     104 -64.1759     105 -64.2261
     106 -64.2196     107 -64.1757
 
 
 
 E-fermi :   2.9921     XC(G=0):  -8.7510     alpha+bet :-12.3988

 Fermi energy:         2.9920502102

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6507      1.00000
      2     -58.6485      1.00000
      3     -58.6256      1.00000
      4     -58.5500      1.00000
      5     -58.5488      1.00000
      6     -58.5384      1.00000
      7     -58.5368      1.00000
      8     -58.5238      1.00000
      9     -58.5219      1.00000
     10     -58.5154      1.00000
     11     -58.5111      1.00000
     12     -58.5095      1.00000
     13     -58.5086      1.00000
     14     -58.4951      1.00000
     15     -58.4943      1.00000
     16     -58.4902      1.00000
     17     -58.4797      1.00000
     18     -58.4787      1.00000
     19     -58.4780      1.00000
     20     -58.4776      1.00000
     21     -58.4665      1.00000
     22     -58.4638      1.00000
     23     -58.4634      1.00000
     24     -58.4629      1.00000
     25     -58.4516      1.00000
     26     -58.4509      1.00000
     27     -58.4483      1.00000
     28     -58.4478      1.00000
     29     -58.4411      1.00000
     30     -58.4400      1.00000
     31     -58.3269      1.00000
     32     -58.1151      1.00000
     33     -58.1126      1.00000
     34     -58.0302      1.00000
     35     -58.0280      1.00000
     36     -33.4262      1.00000
     37     -33.4242      1.00000
     38     -33.3897      1.00000
     39     -33.3632      1.00000
     40     -33.3418      1.00000
     41     -33.3355      1.00000
     42     -33.3233      1.00000
     43     -33.3182      1.00000
     44     -33.3123      1.00000
     45     -33.3035      1.00000
     46     -33.2956      1.00000
     47     -33.2927      1.00000
     48     -33.2883      1.00000
     49     -33.2873      1.00000
     50     -33.2812      1.00000
     51     -33.2707      1.00000
     52     -33.2661      1.00000
     53     -33.2534      1.00000
     54     -33.2513      1.00000
     55     -33.2386      1.00000
     56     -33.2327      1.00000
     57     -33.2319      1.00000
     58     -33.2203      1.00000
     59     -33.2186      1.00000
     60     -33.2061      1.00000
     61     -33.2008      1.00000
     62     -33.1992      1.00000
     63     -33.1972      1.00000
     64     -33.1880      1.00000
     65     -33.1865      1.00000
     66     -33.1729      1.00000
     67     -33.1679      1.00000
     68     -33.1552      1.00000
     69     -33.1517      1.00000
     70     -33.1495      1.00000
     71     -33.1443      1.00000
     72     -33.1403      1.00000
     73     -33.1347      1.00000
     74     -33.1333      1.00000
     75     -33.1281      1.00000
     76     -33.1268      1.00000
     77     -33.1209      1.00000
     78     -33.1170      1.00000
     79     -33.1127      1.00000
     80     -33.1096      1.00000
     81     -33.1085      1.00000
     82     -33.1071      1.00000
     83     -33.1048      1.00000
     84     -33.1028      1.00000
     85     -33.0971      1.00000
     86     -33.0915      1.00000
     87     -33.0904      1.00000
     88     -33.0880      1.00000
     89     -33.0859      1.00000
     90     -33.0778      1.00000
     91     -33.0755      1.00000
     92     -33.0648      1.00000
     93     -33.0566      1.00000
     94     -33.0517      1.00000
     95     -33.0454      1.00000
     96     -33.0404      1.00000
     97     -33.0350      1.00000
     98     -33.0312      1.00000
     99     -33.0302      1.00000
    100     -33.0294      1.00000
    101     -33.0235      1.00000
    102     -33.0231      1.00000
    103     -33.0203      1.00000
    104     -33.0188      1.00000
    105     -33.0127      1.00000
    106     -33.0064      1.00000
    107     -33.0008      1.00000
    108     -32.9964      1.00000
    109     -32.9952      1.00000
    110     -32.9892      1.00000
    111     -32.9851      1.00000
    112     -32.9837      1.00000
    113     -32.9767      1.00000
    114     -32.9712      1.00000
    115     -32.9708      1.00000
    116     -32.9697      1.00000
    117     -32.9652      1.00000
    118     -32.9637      1.00000
    119     -32.9477      1.00000
    120     -32.9473      1.00000
    121     -32.9424      1.00000
    122     -32.9419      1.00000
    123     -32.9231      1.00000
    124     -32.9198      1.00000
    125     -32.9159      1.00000
    126     -32.9128      1.00000
    127     -32.9034      1.00000
    128     -32.8771      1.00000
    129     -32.8474      1.00000
    130     -32.7979      1.00000
    131     -32.7174      1.00000
    132     -32.7142      1.00000
    133     -32.6964      1.00000
    134     -32.6727      1.00000
    135     -32.6600      1.00000
    136     -32.6572      1.00000
    137     -32.6141      1.00000
    138     -32.6110      1.00000
    139     -32.5414      1.00000
    140     -32.5218      1.00000
    141     -17.6757      1.00000
    142     -17.2125      1.00000
    143     -17.1604      1.00000
    144     -16.9913      1.00000
    145     -16.9681      1.00000
    146     -16.8208      1.00000
    147     -16.7902      1.00000
    148     -16.7805      1.00000
    149     -16.6924      1.00000
    150     -16.6637      1.00000
    151     -16.6385      1.00000
    152     -16.5661      1.00000
    153     -16.5512      1.00000
    154     -16.4457      1.00000
    155     -16.3481      1.00000
    156     -16.2802      1.00000
    157     -16.2750      1.00000
    158     -16.2632      1.00000
    159     -16.1374      1.00000
    160     -16.0813      1.00000
    161     -16.0753      1.00000
    162     -16.0621      1.00000
    163     -16.0544      1.00000
    164     -16.0204      1.00000
    165     -16.0199      1.00000
    166     -16.0009      1.00000
    167     -15.9704      1.00000
    168     -15.9524      1.00000
    169     -15.9500      1.00000
    170     -15.9360      1.00000
    171     -15.9286      1.00000
    172     -15.9167      1.00000
    173     -15.9102      1.00000
    174     -15.9072      1.00000
    175     -15.8883      1.00000
    176     -15.8859      1.00000
    177     -15.8781      1.00000
    178     -15.8609      1.00000
    179     -15.8439      1.00000
    180     -15.8379      1.00000
    181     -15.7995      1.00000
    182     -15.7772      1.00000
    183     -15.7613      1.00000
    184     -15.7293      1.00000
    185     -15.7038      1.00000
    186     -15.6719      1.00000
    187     -15.6623      1.00000
    188     -15.6543      1.00000
    189     -15.6484      1.00000
    190     -15.6356      1.00000
    191     -15.6306      1.00000
    192     -15.6165      1.00000
    193     -15.6135      1.00000
    194     -15.5901      1.00000
    195     -15.5588      1.00000
    196     -15.5585      1.00000
    197     -15.5356      1.00000
    198     -15.5329      1.00000
    199     -15.5255      1.00000
    200     -15.5172      1.00000
    201     -15.5094      1.00000
    202     -15.4920      1.00000
    203     -15.4872      1.00000
    204     -15.4696      1.00000
    205     -15.4624      1.00000
    206     -15.4450      1.00000
    207     -15.4032      1.00000
    208     -15.3915      1.00000
    209     -15.3892      1.00000
    210     -15.3320      1.00000
    211     -14.8642      1.00000
    212     -14.8031      1.00000
    213      -3.2936      1.00000
    214      -3.1917      1.00000
    215      -3.0735      1.00000
    216      -3.0733      1.00000
    217      -3.0615      1.00000
    218      -3.0472      1.00000
    219      -3.0379      1.00000
    220      -3.0302      1.00000
    221      -3.0068      1.00000
    222      -3.0018      1.00000
    223      -2.9637      1.00000
    224      -2.9545      1.00000
    225      -2.9542      1.00000
    226      -2.9527      1.00000
    227      -2.9246      1.00000
    228      -2.9226      1.00000
    229      -2.8786      1.00000
    230      -2.8778      1.00000
    231      -2.8249      1.00000
    232      -2.7947      1.00000
    233      -2.7670      1.00000
    234      -2.7296      1.00000
    235      -2.5941      1.00000
    236      -2.5929      1.00000
    237      -2.5146      1.00000
    238      -2.4704      1.00000
    239      -2.4572      1.00000
    240      -2.4393      1.00000
    241      -2.3874      1.00000
    242      -2.3740      1.00000
    243      -2.2960      1.00000
    244      -2.2850      1.00000
    245      -2.1958      1.00000
    246      -2.1270      1.00000
    247      -2.1007      1.00000
    248      -2.0702      1.00000
    249      -2.0318      1.00000
    250      -1.9963      1.00000
    251      -1.9942      1.00000
    252      -1.9869      1.00000
    253      -1.9822      1.00000
    254      -1.9582      1.00000
    255      -1.9556      1.00000
    256      -1.9390      1.00000
    257      -1.9379      1.00000
    258      -1.9194      1.00000
    259      -1.9142      1.00000
    260      -1.9023      1.00000
    261      -1.8992      1.00000
    262      -1.8889      1.00000
    263      -1.8541      1.00000
    264      -1.8387      1.00000
    265      -1.8269      1.00000
    266      -1.8205      1.00000
    267      -1.8133      1.00000
    268      -1.7949      1.00000
    269      -1.7925      1.00000
    270      -1.7858      1.00000
    271      -1.7445      1.00000
    272      -1.7060      1.00000
    273      -1.6951      1.00000
    274      -1.6798      1.00000
    275      -1.5858      1.00000
    276      -1.5849      1.00000
    277      -1.5155      1.00000
    278      -1.4984      1.00000
    279      -1.4789      1.00000
    280      -1.4529      1.00000
    281      -1.4375      1.00000
    282      -1.4334      1.00000
    283      -1.3952      1.00000
    284      -1.3739      1.00000
    285      -1.3666      1.00000
    286      -1.3392      1.00000
    287      -1.3233      1.00000
    288      -1.2682      1.00000
    289      -1.2530      1.00000
    290      -1.2428      1.00000
    291      -1.2332      1.00000
    292      -1.2322      1.00000
    293      -1.2092      1.00000
    294      -1.2083      1.00000
    295      -1.2051      1.00000
    296      -1.1947      1.00000
    297      -1.1835      1.00000
    298      -1.1738      1.00000
    299      -1.1642      1.00000
    300      -1.1529      1.00000
    301      -1.1493      1.00000
    302      -1.1472      1.00000
    303      -1.1368      1.00000
    304      -1.1336      1.00000
    305      -1.1171      1.00000
    306      -1.1092      1.00000
    307      -1.1058      1.00000
    308      -1.1014      1.00000
    309      -1.0940      1.00000
    310      -1.0869      1.00000
    311      -1.0714      1.00000
    312      -1.0346      1.00000
    313      -1.0328      1.00000
    314      -1.0286      1.00000
    315      -1.0278      1.00000
    316      -1.0180      1.00000
    317      -1.0164      1.00000
    318      -0.9490      1.00000
    319      -0.9167      1.00000
    320      -0.8583      1.00000
    321      -0.8539      1.00000
    322      -0.8029      1.00000
    323      -0.7735      1.00000
    324      -0.7506      1.00000
    325      -0.6786      1.00000
    326      -0.6712      1.00000
    327      -0.6076      1.00000
    328      -0.5180      1.00000
    329      -0.4687      1.00000
    330      -0.4510      1.00000
    331      -0.2710      1.00000
    332      -0.2671      1.00000
    333      -0.2525      1.00000
    334      -0.2520      1.00000
    335      -0.1729      1.00000
    336      -0.1678      1.00000
    337      -0.1673      1.00000
    338      -0.1546      1.00000
    339      -0.1477      1.00000
    340      -0.1323      1.00000
    341      -0.1034      1.00000
    342      -0.1016      1.00000
    343      -0.0912      1.00000
    344      -0.0656      1.00000
    345      -0.0450      1.00000
    346      -0.0371      1.00000
    347      -0.0171      1.00000
    348      -0.0001      1.00000
    349       0.1068      1.00000
    350       0.1177      1.00000
    351       0.1548      1.00000
    352       0.3527      1.00000
    353       0.3682      1.00000
    354       0.4008      1.00000
    355       0.4020      1.00000
    356       0.4152      1.00000
    357       0.4287      1.00000
    358       0.4368      1.00000
    359       0.4374      1.00000
    360       0.4439      1.00000
    361       0.4445      1.00000
    362       0.4970      1.00000
    363       0.5040      1.00000
    364       0.5042      1.00000
    365       0.5125      1.00000
    366       0.5395      1.00000
    367       0.5846      1.00000
    368       0.6180      1.00000
    369       0.6288      1.00000
    370       0.6320      1.00000
    371       0.6644      1.00000
    372       0.7194      1.00000
    373       0.7216      1.00000
    374       0.7342      1.00000
    375       0.7453      1.00000
    376       0.8127      1.00000
    377       0.8872      1.00000
    378       0.9382      1.00000
    379       1.0273      1.00000
    380       1.0529      1.00000
    381       1.0660      1.00000
    382       1.0790      1.00000
    383       1.1412      1.00000
    384       1.1552      1.00000
    385       1.1565      1.00000
    386       1.1715      1.00000
    387       1.1885      1.00000
    388       1.2191      1.00000
    389       1.2228      1.00000
    390       1.2516      1.00000
    391       1.2674      1.00000
    392       1.2686      1.00000
    393       1.2825      1.00000
    394       1.2873      1.00000
    395       1.3094      1.00000
    396       1.3144      1.00000
    397       1.3150      1.00000
    398       1.3416      1.00000
    399       1.3614      1.00000
    400       1.3647      1.00000
    401       1.4009      1.00000
    402       1.4054      1.00000
    403       1.4146      1.00000
    404       1.4213      1.00000
    405       1.4606      1.00000
    406       1.4660      1.00000
    407       1.4914      1.00000
    408       1.4932      1.00000
    409       1.5071      1.00000
    410       1.5368      1.00000
    411       1.6581      1.00000
    412       1.7198      1.00000
    413       1.7584      1.00000
    414       1.7669      1.00000
    415       1.8115      1.00000
    416       1.8552      1.00000
    417       1.8852      1.00000
    418       1.9018      1.00000
    419       1.9236      1.00000
    420       1.9296      1.00000
    421       1.9418      1.00000
    422       1.9464      1.00000
    423       2.0134      1.00000
    424       2.0499      1.00000
    425       2.0655      1.00000
    426       2.0748      1.00000
    427       2.1020      1.00000
    428       2.1672      1.00000
    429       5.8819      0.00000
    430       6.2371      0.00000
    431       6.3354      0.00000
    432       6.6964      0.00000
    433       6.8105      0.00000
    434       6.8154      0.00000
    435       6.8310      0.00000
    436       6.8630      0.00000
    437       6.8650      0.00000
    438       6.8697      0.00000
    439       6.8789      0.00000
    440       6.8983      0.00000
    441       6.9985      0.00000
    442       7.0021      0.00000
    443       7.0133      0.00000
    444       7.0169      0.00000
    445       7.0211      0.00000
    446       7.0341      0.00000
    447       7.0467      0.00000
    448       7.0527      0.00000
    449       7.0704      0.00000
    450       7.0846      0.00000
    451       7.0937      0.00000
    452       7.0955      0.00000
    453       7.1045      0.00000
    454       7.1058      0.00000
    455       7.1500      0.00000
    456       7.1978      0.00000
    457       7.2170      0.00000
    458       7.2211      0.00000
    459       7.2293      0.00000
    460       7.2316      0.00000
    461       7.2401      0.00000
    462       7.2452      0.00000
    463       7.2713      0.00000
    464       7.2775      0.00000
    465       7.2829      0.00000
    466       7.2995      0.00000
    467       7.3234      0.00000
    468       7.3555      0.00000
    469       7.3579      0.00000
    470       7.3977      0.00000
    471       7.3992      0.00000
    472       7.4136      0.00000
    473       7.4164      0.00000
    474       7.4205      0.00000
    475       7.4349      0.00000
    476       7.4472      0.00000
    477       7.4522      0.00000
    478       7.4533      0.00000
    479       7.4638      0.00000
    480       7.4655      0.00000
    481       7.4683      0.00000
    482       7.4934      0.00000
    483       7.5000      0.00000
    484       7.5084      0.00000
    485       7.5517      0.00000
    486       7.5555      0.00000
    487       7.5843      0.00000
    488       7.6084      0.00000
    489       7.6589      0.00000
    490       7.6619      0.00000
    491       7.6722      0.00000
    492       7.7086      0.00000
    493       7.7333      0.00000
    494       7.7434      0.00000
    495       7.7653      0.00000
    496       7.7981      0.00000
    497       7.8460      0.00000
    498       7.8482      0.00000
    499       7.8590      0.00000
    500       7.8719      0.00000
    501       7.8768      0.00000
    502       7.9066      0.00000
    503       7.9741      0.00000
    504       7.9990      0.00000
    505       8.0002      0.00000
    506       8.0167      0.00000
    507       8.0419      0.00000
    508       8.0513      0.00000
    509       8.1657      0.00000
    510       8.2200      0.00000
    511       8.2405      0.00000
    512       8.2575      0.00000
    513       8.2627      0.00000
    514       8.2642      0.00000
    515       8.3034      0.00000
    516       8.3655      0.00000
    517       8.3820      0.00000
    518       8.3840      0.00000
    519       8.3967      0.00000
    520       8.4048      0.00000
    521       8.4082      0.00000
    522       8.4374      0.00000
    523       8.4379      0.00000
    524       8.4506      0.00000
    525       8.4634      0.00000
    526       8.4974      0.00000
    527       8.5001      0.00000
    528       8.5159      0.00000
    529       8.5660      0.00000
    530       8.6357      0.00000
    531       8.6450      0.00000
    532       8.6749      0.00000
    533       8.6872      0.00000
    534       8.7494      0.00000
    535       8.8116      0.00000
    536       8.8879      0.00000
    537       9.0347      0.00000
    538       9.0567      0.00000
    539       9.0785      0.00000
    540       9.1048      0.00000
    541       9.1206      0.00000
    542       9.1692      0.00000
    543       9.1783      0.00000
    544       9.2163      0.00000
    545       9.2351      0.00000
    546       9.5143      0.00000
    547       9.6304      0.00000
    548       9.6814      0.00000
    549       9.7242      0.00000
    550       9.7311      0.00000
    551       9.7464      0.00000
    552       9.7705      0.00000
    553       9.7847      0.00000
    554       9.7945      0.00000
    555       9.8056      0.00000
    556       9.8102      0.00000
    557       9.8246      0.00000
    558       9.8917      0.00000
    559       9.9053      0.00000
    560       9.9515      0.00000
    561       9.9812      0.00000
    562       9.9893      0.00000
    563      10.0230      0.00000
    564      10.0300      0.00000
    565      10.0523      0.00000
    566      10.0569      0.00000
    567      10.0609      0.00000
    568      10.1131      0.00000
 Fermi energy:         2.9920502102

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7094      1.00000
      2     -58.7074      1.00000
      3     -58.6315      1.00000
      4     -58.5919      1.00000
      5     -58.5896      1.00000
      6     -58.5408      1.00000
      7     -58.5406      1.00000
      8     -58.5265      1.00000
      9     -58.5261      1.00000
     10     -58.5175      1.00000
     11     -58.5141      1.00000
     12     -58.5131      1.00000
     13     -58.5115      1.00000
     14     -58.4990      1.00000
     15     -58.4985      1.00000
     16     -58.4907      1.00000
     17     -58.4832      1.00000
     18     -58.4820      1.00000
     19     -58.4807      1.00000
     20     -58.4806      1.00000
     21     -58.4686      1.00000
     22     -58.4668      1.00000
     23     -58.4660      1.00000
     24     -58.4651      1.00000
     25     -58.4554      1.00000
     26     -58.4549      1.00000
     27     -58.4505      1.00000
     28     -58.4498      1.00000
     29     -58.4443      1.00000
     30     -58.4433      1.00000
     31     -58.3307      1.00000
     32     -58.1681      1.00000
     33     -58.1655      1.00000
     34     -58.0433      1.00000
     35     -58.0409      1.00000
     36     -33.4697      1.00000
     37     -33.4680      1.00000
     38     -33.4065      1.00000
     39     -33.3717      1.00000
     40     -33.3612      1.00000
     41     -33.3580      1.00000
     42     -33.3531      1.00000
     43     -33.3415      1.00000
     44     -33.3393      1.00000
     45     -33.3210      1.00000
     46     -33.3201      1.00000
     47     -33.3045      1.00000
     48     -33.2990      1.00000
     49     -33.2984      1.00000
     50     -33.2897      1.00000
     51     -33.2866      1.00000
     52     -33.2792      1.00000
     53     -33.2733      1.00000
     54     -33.2613      1.00000
     55     -33.2604      1.00000
     56     -33.2467      1.00000
     57     -33.2379      1.00000
     58     -33.2285      1.00000
     59     -33.2243      1.00000
     60     -33.2139      1.00000
     61     -33.2122      1.00000
     62     -33.2034      1.00000
     63     -33.2005      1.00000
     64     -33.1932      1.00000
     65     -33.1920      1.00000
     66     -33.1890      1.00000
     67     -33.1834      1.00000
     68     -33.1751      1.00000
     69     -33.1696      1.00000
     70     -33.1616      1.00000
     71     -33.1608      1.00000
     72     -33.1549      1.00000
     73     -33.1439      1.00000
     74     -33.1376      1.00000
     75     -33.1369      1.00000
     76     -33.1312      1.00000
     77     -33.1302      1.00000
     78     -33.1274      1.00000
     79     -33.1219      1.00000
     80     -33.1152      1.00000
     81     -33.1139      1.00000
     82     -33.1129      1.00000
     83     -33.1119      1.00000
     84     -33.1076      1.00000
     85     -33.1015      1.00000
     86     -33.0981      1.00000
     87     -33.0947      1.00000
     88     -33.0923      1.00000
     89     -33.0919      1.00000
     90     -33.0857      1.00000
     91     -33.0826      1.00000
     92     -33.0717      1.00000
     93     -33.0605      1.00000
     94     -33.0563      1.00000
     95     -33.0499      1.00000
     96     -33.0478      1.00000
     97     -33.0403      1.00000
     98     -33.0383      1.00000
     99     -33.0364      1.00000
    100     -33.0354      1.00000
    101     -33.0310      1.00000
    102     -33.0277      1.00000
    103     -33.0255      1.00000
    104     -33.0244      1.00000
    105     -33.0219      1.00000
    106     -33.0118      1.00000
    107     -33.0072      1.00000
    108     -33.0063      1.00000
    109     -33.0019      1.00000
    110     -32.9953      1.00000
    111     -32.9912      1.00000
    112     -32.9906      1.00000
    113     -32.9805      1.00000
    114     -32.9794      1.00000
    115     -32.9742      1.00000
    116     -32.9730      1.00000
    117     -32.9671      1.00000
    118     -32.9670      1.00000
    119     -32.9523      1.00000
    120     -32.9517      1.00000
    121     -32.9465      1.00000
    122     -32.9452      1.00000
    123     -32.9262      1.00000
    124     -32.9236      1.00000
    125     -32.9205      1.00000
    126     -32.9158      1.00000
    127     -32.9058      1.00000
    128     -32.8855      1.00000
    129     -32.8811      1.00000
    130     -32.8416      1.00000
    131     -32.7573      1.00000
    132     -32.7540      1.00000
    133     -32.7474      1.00000
    134     -32.7319      1.00000
    135     -32.6776      1.00000
    136     -32.6746      1.00000
    137     -32.6235      1.00000
    138     -32.6214      1.00000
    139     -32.5694      1.00000
    140     -32.5467      1.00000
    141     -17.2148      1.00000
    142     -16.8585      1.00000
    143     -16.8249      1.00000
    144     -16.8010      1.00000
    145     -16.7563      1.00000
    146     -16.6505      1.00000
    147     -16.6116      1.00000
    148     -16.5859      1.00000
    149     -16.5523      1.00000
    150     -16.5399      1.00000
    151     -16.3265      1.00000
    152     -16.3190      1.00000
    153     -16.3171      1.00000
    154     -16.2502      1.00000
    155     -16.1692      1.00000
    156     -16.1017      1.00000
    157     -16.0409      1.00000
    158     -16.0306      1.00000
    159     -16.0139      1.00000
    160     -16.0038      1.00000
    161     -15.9930      1.00000
    162     -15.9871      1.00000
    163     -15.9592      1.00000
    164     -15.9430      1.00000
    165     -15.9394      1.00000
    166     -15.9282      1.00000
    167     -15.9214      1.00000
    168     -15.9132      1.00000
    169     -15.9033      1.00000
    170     -15.8971      1.00000
    171     -15.8962      1.00000
    172     -15.8730      1.00000
    173     -15.8684      1.00000
    174     -15.8543      1.00000
    175     -15.8414      1.00000
    176     -15.8176      1.00000
    177     -15.8145      1.00000
    178     -15.7607      1.00000
    179     -15.7330      1.00000
    180     -15.7259      1.00000
    181     -15.6760      1.00000
    182     -15.6669      1.00000
    183     -15.6468      1.00000
    184     -15.6352      1.00000
    185     -15.6322      1.00000
    186     -15.6288      1.00000
    187     -15.6229      1.00000
    188     -15.6112      1.00000
    189     -15.6036      1.00000
    190     -15.5900      1.00000
    191     -15.5486      1.00000
    192     -15.5437      1.00000
    193     -15.5240      1.00000
    194     -15.5201      1.00000
    195     -15.5099      1.00000
    196     -15.5087      1.00000
    197     -15.4963      1.00000
    198     -15.4726      1.00000
    199     -15.4708      1.00000
    200     -15.4539      1.00000
    201     -15.4385      1.00000
    202     -15.4338      1.00000
    203     -15.3904      1.00000
    204     -15.3887      1.00000
    205     -15.3777      1.00000
    206     -15.3710      1.00000
    207     -15.3216      1.00000
    208     -15.1565      1.00000
    209     -14.9950      1.00000
    210     -14.7971      1.00000
    211     -14.2390      1.00000
    212     -14.1165      1.00000
    213      -3.0731      1.00000
    214      -3.0613      1.00000
    215      -3.0535      1.00000
    216      -3.0482      1.00000
    217      -3.0338      1.00000
    218      -3.0311      1.00000
    219      -2.9924      1.00000
    220      -2.9748      1.00000
    221      -2.9681      1.00000
    222      -2.9588      1.00000
    223      -2.9514      1.00000
    224      -2.9302      1.00000
    225      -2.9254      1.00000
    226      -2.9169      1.00000
    227      -2.9156      1.00000
    228      -2.8811      1.00000
    229      -2.8665      1.00000
    230      -2.8181      1.00000
    231      -2.7772      1.00000
    232      -2.7479      1.00000
    233      -2.7215      1.00000
    234      -2.6735      1.00000
    235      -2.4537      1.00000
    236      -2.4118      1.00000
    237      -2.3969      1.00000
    238      -2.3830      1.00000
    239      -2.3659      1.00000
    240      -2.2914      1.00000
    241      -2.2634      1.00000
    242      -2.2007      1.00000
    243      -2.1537      1.00000
    244      -2.1517      1.00000
    245      -2.0985      1.00000
    246      -2.0542      1.00000
    247      -1.9832      1.00000
    248      -1.9808      1.00000
    249      -1.9745      1.00000
    250      -1.9721      1.00000
    251      -1.9564      1.00000
    252      -1.9471      1.00000
    253      -1.9462      1.00000
    254      -1.9160      1.00000
    255      -1.9105      1.00000
    256      -1.9010      1.00000
    257      -1.8971      1.00000
    258      -1.8939      1.00000
    259      -1.8663      1.00000
    260      -1.8346      1.00000
    261      -1.7984      1.00000
    262      -1.7845      1.00000
    263      -1.7740      1.00000
    264      -1.7674      1.00000
    265      -1.7476      1.00000
    266      -1.7442      1.00000
    267      -1.7243      1.00000
    268      -1.7057      1.00000
    269      -1.6720      1.00000
    270      -1.6480      1.00000
    271      -1.6329      1.00000
    272      -1.6312      1.00000
    273      -1.6293      1.00000
    274      -1.5927      1.00000
    275      -1.4429      1.00000
    276      -1.4074      1.00000
    277      -1.4046      1.00000
    278      -1.3958      1.00000
    279      -1.3640      1.00000
    280      -1.3397      1.00000
    281      -1.3050      1.00000
    282      -1.2798      1.00000
    283      -1.2743      1.00000
    284      -1.2501      1.00000
    285      -1.2457      1.00000
    286      -1.2433      1.00000
    287      -1.2300      1.00000
    288      -1.2167      1.00000
    289      -1.2078      1.00000
    290      -1.1917      1.00000
    291      -1.1845      1.00000
    292      -1.1829      1.00000
    293      -1.1662      1.00000
    294      -1.1589      1.00000
    295      -1.1537      1.00000
    296      -1.1421      1.00000
    297      -1.1381      1.00000
    298      -1.1366      1.00000
    299      -1.1307      1.00000
    300      -1.1300      1.00000
    301      -1.1195      1.00000
    302      -1.1005      1.00000
    303      -1.0877      1.00000
    304      -1.0812      1.00000
    305      -1.0762      1.00000
    306      -1.0568      1.00000
    307      -1.0520      1.00000
    308      -1.0211      1.00000
    309      -1.0187      1.00000
    310      -1.0118      1.00000
    311      -1.0115      1.00000
    312      -0.9880      1.00000
    313      -0.9834      1.00000
    314      -0.9110      1.00000
    315      -0.9001      1.00000
    316      -0.8827      1.00000
    317      -0.8409      1.00000
    318      -0.8157      1.00000
    319      -0.7831      1.00000
    320      -0.7383      1.00000
    321      -0.6970      1.00000
    322      -0.6850      1.00000
    323      -0.5808      1.00000
    324      -0.5781      1.00000
    325      -0.4343      1.00000
    326      -0.3837      1.00000
    327      -0.2414      1.00000
    328      -0.2331      1.00000
    329      -0.2235      1.00000
    330      -0.1829      1.00000
    331      -0.1634      1.00000
    332      -0.1562      1.00000
    333      -0.1525      1.00000
    334      -0.1372      1.00000
    335      -0.1237      1.00000
    336      -0.1009      1.00000
    337      -0.0837      1.00000
    338      -0.0804      1.00000
    339      -0.0727      1.00000
    340      -0.0450      1.00000
    341      -0.0416      1.00000
    342      -0.0054      1.00000
    343       0.0229      1.00000
    344       0.0788      1.00000
    345       0.1003      1.00000
    346       0.1547      1.00000
    347       0.1926      1.00000
    348       0.3816      1.00000
    349       0.4127      1.00000
    350       0.4260      1.00000
    351       0.4455      1.00000
    352       0.4477      1.00000
    353       0.4546      1.00000
    354       0.4612      1.00000
    355       0.4746      1.00000
    356       0.4817      1.00000
    357       0.5198      1.00000
    358       0.5287      1.00000
    359       0.5364      1.00000
    360       0.5417      1.00000
    361       0.5812      1.00000
    362       0.6084      1.00000
    363       0.6408      1.00000
    364       0.6533      1.00000
    365       0.6615      1.00000
    366       0.6883      1.00000
    367       0.6891      1.00000
    368       0.7381      1.00000
    369       0.7535      1.00000
    370       0.8171      1.00000
    371       0.8391      1.00000
    372       0.8754      1.00000
    373       0.8884      1.00000
    374       0.9884      1.00000
    375       1.0397      1.00000
    376       1.1321      1.00000
    377       1.1381      1.00000
    378       1.1504      1.00000
    379       1.1783      1.00000
    380       1.1787      1.00000
    381       1.1879      1.00000
    382       1.2194      1.00000
    383       1.2331      1.00000
    384       1.2587      1.00000
    385       1.2743      1.00000
    386       1.2764      1.00000
    387       1.2941      1.00000
    388       1.3016      1.00000
    389       1.3227      1.00000
    390       1.3389      1.00000
    391       1.3406      1.00000
    392       1.3431      1.00000
    393       1.3432      1.00000
    394       1.3571      1.00000
    395       1.3803      1.00000
    396       1.4117      1.00000
    397       1.4319      1.00000
    398       1.4465      1.00000
    399       1.4616      1.00000
    400       1.4829      1.00000
    401       1.5007      1.00000
    402       1.5534      1.00000
    403       1.5628      1.00000
    404       1.5770      1.00000
    405       1.5998      1.00000
    406       1.6116      1.00000
    407       1.7184      1.00000
    408       1.8380      1.00000
    409       1.8658      1.00000
    410       1.8888      1.00000
    411       1.8905      1.00000
    412       1.9053      1.00000
    413       1.9313      1.00000
    414       1.9427      1.00000
    415       2.0112      1.00000
    416       2.0279      1.00000
    417       2.0372      1.00000
    418       2.0392      1.00000
    419       2.0948      1.00000
    420       2.1344      1.00000
    421       2.1873      1.00000
    422       2.2895      1.00000
    423       2.4751      1.00000
    424       2.7360      1.00000
    425       3.7135      0.00000
    426       3.7440      0.00000
    427       4.2470      0.00000
    428       4.7015      0.00000
    429       5.8735      0.00000
    430       6.2187      0.00000
    431       6.3347      0.00000
    432       6.6756      0.00000
    433       6.7907      0.00000
    434       6.8128      0.00000
    435       6.8169      0.00000
    436       6.8618      0.00000
    437       6.8627      0.00000
    438       6.8672      0.00000
    439       6.8903      0.00000
    440       6.9046      0.00000
    441       6.9796      0.00000
    442       6.9899      0.00000
    443       7.0106      0.00000
    444       7.0318      0.00000
    445       7.0320      0.00000
    446       7.0346      0.00000
    447       7.0488      0.00000
    448       7.0612      0.00000
    449       7.0795      0.00000
    450       7.0864      0.00000
    451       7.0976      0.00000
    452       7.1019      0.00000
    453       7.1172      0.00000
    454       7.1225      0.00000
    455       7.1959      0.00000
    456       7.2029      0.00000
    457       7.2127      0.00000
    458       7.2206      0.00000
    459       7.2393      0.00000
    460       7.2423      0.00000
    461       7.2518      0.00000
    462       7.2609      0.00000
    463       7.2695      0.00000
    464       7.2876      0.00000
    465       7.3036      0.00000
    466       7.3063      0.00000
    467       7.3394      0.00000
    468       7.3504      0.00000
    469       7.3658      0.00000
    470       7.3940      0.00000
    471       7.4085      0.00000
    472       7.4120      0.00000
    473       7.4341      0.00000
    474       7.4355      0.00000
    475       7.4485      0.00000
    476       7.4525      0.00000
    477       7.4588      0.00000
    478       7.4626      0.00000
    479       7.4738      0.00000
    480       7.4961      0.00000
    481       7.5031      0.00000
    482       7.5092      0.00000
    483       7.5104      0.00000
    484       7.5182      0.00000
    485       7.5425      0.00000
    486       7.5482      0.00000
    487       7.5871      0.00000
    488       7.6283      0.00000
    489       7.6571      0.00000
    490       7.6627      0.00000
    491       7.7365      0.00000
    492       7.7397      0.00000
    493       7.7612      0.00000
    494       7.7881      0.00000
    495       7.8051      0.00000
    496       7.8486      0.00000
    497       7.8506      0.00000
    498       7.8681      0.00000
    499       7.8696      0.00000
    500       7.8794      0.00000
    501       7.9032      0.00000
    502       7.9936      0.00000
    503       8.0014      0.00000
    504       8.0180      0.00000
    505       8.0235      0.00000
    506       8.0246      0.00000
    507       8.0657      0.00000
    508       8.0838      0.00000
    509       8.1709      0.00000
    510       8.2312      0.00000
    511       8.2506      0.00000
    512       8.2606      0.00000
    513       8.2643      0.00000
    514       8.3088      0.00000
    515       8.3414      0.00000
    516       8.3695      0.00000
    517       8.3870      0.00000
    518       8.3968      0.00000
    519       8.4051      0.00000
    520       8.4082      0.00000
    521       8.4278      0.00000
    522       8.4367      0.00000
    523       8.4427      0.00000
    524       8.4517      0.00000
    525       8.4658      0.00000
    526       8.4974      0.00000
    527       8.5566      0.00000
    528       8.5867      0.00000
    529       8.5910      0.00000
    530       8.6435      0.00000
    531       8.6464      0.00000
    532       8.7011      0.00000
    533       8.7102      0.00000
    534       8.7540      0.00000
    535       8.8359      0.00000
    536       8.9055      0.00000
    537       9.0338      0.00000
    538       9.0545      0.00000
    539       9.0973      0.00000
    540       9.1052      0.00000
    541       9.1324      0.00000
    542       9.1687      0.00000
    543       9.1939      0.00000
    544       9.2343      0.00000
    545       9.2509      0.00000
    546       9.5631      0.00000
    547       9.6312      0.00000
    548       9.7103      0.00000
    549       9.7278      0.00000
    550       9.7432      0.00000
    551       9.7562      0.00000
    552       9.7736      0.00000
    553       9.7925      0.00000
    554       9.7976      0.00000
    555       9.8076      0.00000
    556       9.8103      0.00000
    557       9.8375      0.00000
    558       9.8919      0.00000
    559       9.9082      0.00000
    560       9.9604      0.00000
    561      10.0015      0.00000
    562      10.0039      0.00000
    563      10.0398      0.00000
    564      10.0460      0.00000
    565      10.0532      0.00000
    566      10.0635      0.00000
    567      10.0775      0.00000
    568      10.1168      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
 -4.785 -19.163   0.000   0.004  -0.001   0.001  -0.003   0.001
-19.163   7.138  -0.002  -0.001  -0.000  -0.000   0.000  -0.000
  0.000  -0.002 -23.070   0.014  -0.002   7.492  -0.010   0.001
  0.004  -0.001   0.014 -23.130  -0.000  -0.010   7.533   0.000
 -0.001  -0.000  -0.002  -0.000 -23.135   0.001   0.000   7.536
  0.001  -0.000   7.492  -0.010   0.001   6.407   0.004  -0.000
 -0.003   0.000  -0.010   7.533   0.000   0.004   6.394  -0.000
  0.001  -0.000   0.001   0.000   7.536  -0.000  -0.000   6.390
 -0.001  -0.001  -0.000   0.000   0.000   0.000  -0.000  -0.000
  0.008   0.006   0.013   0.000   0.000  -0.003  -0.000  -0.000
 -0.008  -0.007  -0.001   0.002   0.001  -0.000  -0.002  -0.000
 -0.000  -0.000   0.000  -0.000  -0.006  -0.000   0.000   0.000
 -0.020  -0.010  -0.001  -0.010  -0.001  -0.001   0.002   0.001
 -0.001  -0.001  -0.001   0.000   0.001   0.000  -0.000  -0.001
  0.010   0.007   0.016   0.000   0.000  -0.004  -0.001  -0.000
 -0.010  -0.009  -0.001   0.002   0.001  -0.000  -0.002  -0.001
 -0.000  -0.000   0.000  -0.000  -0.007  -0.000   0.000   0.000
 -0.025  -0.012  -0.001  -0.012  -0.001  -0.001   0.002   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.787 -19.166   0.002   0.005  -0.000  -0.000  -0.003   0.001
-19.166   7.140  -0.003  -0.001  -0.000   0.000   0.001  -0.000
  0.002  -0.003 -23.079   0.013  -0.002   7.497  -0.009   0.001
  0.005  -0.001   0.013 -23.135  -0.001  -0.009   7.536   0.001
 -0.000  -0.000  -0.002  -0.001 -23.142   0.001   0.001   7.541
 -0.000   0.000   7.497  -0.009   0.001   6.405   0.004  -0.000
 -0.003   0.001  -0.009   7.536   0.001   0.004   6.393  -0.000
  0.001  -0.000   0.001   0.001   7.541  -0.000  -0.000   6.388
 -0.001  -0.001   0.000   0.000  -0.001  -0.000  -0.000   0.001
  0.006   0.006   0.015  -0.001   0.000  -0.004   0.001  -0.000
 -0.007  -0.007  -0.003   0.002   0.001   0.001  -0.002  -0.000
 -0.001  -0.000   0.000  -0.000  -0.006  -0.000   0.000   0.000
 -0.020  -0.009  -0.005  -0.010  -0.001   0.002   0.002   0.001
 -0.002  -0.001   0.000   0.000  -0.001  -0.000  -0.000   0.001
  0.008   0.007   0.018  -0.001   0.000  -0.006   0.001  -0.000
 -0.009  -0.008  -0.003   0.002   0.001   0.002  -0.002  -0.000
 -0.001  -0.000   0.000  -0.001  -0.007  -0.000   0.000   0.000
 -0.025  -0.011  -0.006  -0.013  -0.002   0.003   0.003   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139   0.000   0.000  -0.000   0.000   0.000   0.000  -0.000   0.009  -0.003   0.000  -0.013   0.000  -0.008   0.004
 -0.139   1.539   0.001   0.001   0.000  -0.018  -0.004   0.003  -0.003   0.064  -0.083   0.013  -0.014   0.001  -0.024   0.042
  0.000   0.001   1.962   0.000   0.000  -0.082   0.001   0.000  -0.000  -0.054   0.005  -0.000   0.010   0.000   0.049  -0.004
  0.000   0.001   0.000   1.962   0.000   0.001  -0.083   0.000  -0.000   0.004   0.007  -0.000   0.051  -0.000  -0.003  -0.006
 -0.000   0.000   0.000   0.000   1.961   0.000   0.000  -0.083   0.006  -0.000  -0.001   0.052   0.002  -0.004  -0.000   0.001
  0.000  -0.018  -0.082   0.001   0.000   0.218   0.002  -0.000   0.002  -0.346   0.016   0.001   0.033  -0.001   0.214  -0.002
  0.000  -0.004   0.001  -0.083   0.000   0.002   0.202   0.001   0.001  -0.008   0.003  -0.001   0.247  -0.000   0.003  -0.001
  0.000   0.003   0.000   0.000  -0.083  -0.000   0.001   0.211  -0.003   0.001  -0.008   0.320   0.012  -0.001  -0.001   0.005
 -0.000  -0.003  -0.000  -0.000   0.006   0.002   0.001  -0.003   2.725   0.000   0.006   0.069   0.016  -1.605  -0.003  -0.003
  0.009   0.064  -0.054   0.004  -0.000  -0.346  -0.008   0.001   0.000   3.486  -0.014  -0.003  -0.087  -0.003  -2.153  -0.017
 -0.003  -0.083   0.005   0.007  -0.001   0.016   0.003  -0.008   0.006  -0.014   8.915  -0.010  -0.030  -0.003  -0.019  -5.806
  0.000   0.013  -0.000  -0.000   0.052   0.001  -0.001   0.320   0.069  -0.003  -0.010   3.349   0.037  -0.038   0.001   0.007
 -0.013  -0.014   0.010   0.051   0.002   0.033   0.247   0.012   0.016  -0.087  -0.030   0.037   9.685  -0.010   0.023   0.048
  0.000   0.001   0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.605  -0.003  -0.003  -0.038  -0.010   0.949   0.003   0.002
 -0.008  -0.024   0.049  -0.003  -0.000   0.214   0.003  -0.001  -0.003  -2.153  -0.019   0.001   0.023   0.003   1.349   0.022
  0.004   0.042  -0.004  -0.006   0.001  -0.002  -0.001   0.005  -0.003  -0.017  -5.806   0.007   0.048   0.002   0.022   3.829
 -0.000  -0.009  -0.000   0.000  -0.048  -0.001   0.000  -0.214  -0.039   0.001   0.007  -2.127  -0.025   0.022  -0.001  -0.005
  0.012  -0.021  -0.008  -0.045  -0.002  -0.008  -0.173  -0.009  -0.009   0.022   0.047  -0.026  -6.362   0.006  -0.002  -0.043
 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   0.006   0.000   0.000   0.000  -0.006  -0.000  -0.000   0.003   0.012  -0.014   0.000  -0.025  -0.003  -0.010   0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.003   0.000   0.001  -0.002
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   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  -0.006  -0.000  -0.000  -0.000   0.005   0.000   0.000  -0.004  -0.013   0.011  -0.001   0.019   0.003   0.009  -0.007
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.000   0.002   0.000   0.003   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.001   0.001   0.000   0.001   0.001   0.001  -0.000
 -0.000   0.003  -0.000   0.000   0.001  -0.004  -0.000   0.001   0.006   0.011  -0.009   0.001  -0.014  -0.019  -0.010   0.006
  0.000   0.012  -0.001   0.001   0.000  -0.013  -0.000  -0.001   0.011   0.031  -0.028   0.003  -0.047  -0.010  -0.029   0.019
 -0.000  -0.014   0.002   0.000   0.000   0.011   0.002   0.001  -0.009  -0.028   0.023  -0.002   0.042   0.006   0.019  -0.016
  0.000   0.000   0.000   0.000   0.000  -0.001   0.000   0.000   0.001   0.003  -0.002  -0.002  -0.004  -0.004  -0.002   0.002
 -0.000  -0.025   0.003   0.000   0.000   0.019   0.003   0.001  -0.014  -0.047   0.042  -0.004   0.077   0.011   0.034  -0.027
 -0.000  -0.003   0.000  -0.000  -0.001   0.003   0.000   0.001  -0.019  -0.010   0.006  -0.004   0.011   0.019   0.007  -0.004
 -0.000  -0.010   0.001  -0.001  -0.000   0.009   0.001   0.001  -0.010  -0.029   0.019  -0.002   0.034   0.007   0.022  -0.012
  0.000   0.009  -0.002  -0.000  -0.000  -0.007  -0.001  -0.000   0.006   0.019  -0.016   0.002  -0.027  -0.004  -0.012   0.010
 -0.000  -0.001  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004  -0.002   0.002  -0.001   0.003   0.004   0.002  -0.001
  0.000   0.018  -0.003  -0.001  -0.000  -0.012  -0.002  -0.001   0.010   0.033  -0.027   0.003  -0.052  -0.007  -0.022   0.017


------------------------ 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        2.228   6.314   1.641  10.184
    2        2.228   6.314   1.641  10.184
    3        2.230   6.320   1.639  10.189
    4        2.229   6.319   1.619  10.168
    5        2.230   6.319   1.620  10.168
    6        2.230   6.320   1.639  10.189
    7        2.230   6.319   1.620  10.168
    8        2.229   6.319   1.619  10.168
    9        2.230   6.319   1.630  10.179
   10        2.230   6.319   1.630  10.179
   11        2.231   6.319   1.617  10.167
   12        2.229   6.318   1.616  10.163
   13        2.229   6.318   1.616  10.164
   14        2.229   6.318   1.617  10.164
   15        2.229   6.318   1.616  10.164
   16        2.229   6.318   1.616  10.163
   17        2.229   6.318   1.617  10.164
   18        2.230   6.319   1.619  10.168
   19        2.230   6.318   1.619  10.168
   20        2.229   6.318   1.616  10.163
   21        2.229   6.318   1.617  10.164
   22        2.229   6.318   1.617  10.164
   23        2.229   6.318   1.616  10.164
   24        2.230   6.318   1.619  10.168
   25        2.230   6.319   1.619  10.168
   26        2.229   6.318   1.616  10.163
   27        2.232   6.322   1.628  10.181
   28        2.229   6.318   1.616  10.162
   29        2.229   6.318   1.616  10.162
   30        2.230   6.320   1.616  10.165
   31        2.229   6.318   1.617  10.165
   32        2.229   6.318   1.617  10.165
   33        2.232   6.321   1.628  10.181
   34        2.229   6.318   1.615  10.162
   35        2.229   6.318   1.616  10.162
   36        1.602   3.317   0.000   4.919
   37        1.577   3.553   0.000   5.130
   38        1.577   3.553   0.000   5.130
   39        1.576   3.551   0.000   5.127
   40        1.576   3.550   0.000   5.126
   41        1.576   3.550   0.000   5.126
   42        1.576   3.551   0.000   5.127
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.592   3.390   0.000   4.982
   46        1.592   3.391   0.000   4.982
   47        1.576   3.550   0.000   5.125
   48        1.577   3.544   0.000   5.120
   49        1.577   3.546   0.000   5.124
   50        1.576   3.550   0.000   5.126
   51        1.577   3.546   0.000   5.124
   52        1.577   3.544   0.000   5.120
   53        1.576   3.550   0.000   5.126
   54        1.604   3.307   0.000   4.911
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.578   3.550   0.000   5.128
   58        1.576   3.550   0.000   5.127
   59        1.576   3.550   0.000   5.126
   60        1.578   3.550   0.000   5.128
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.127
   63        1.609   3.308   0.000   4.917
   64        1.577   3.550   0.000   5.127
   65        1.576   3.548   0.000   5.124
   66        1.576   3.550   0.000   5.125
   67        1.576   3.550   0.000   5.126
   68        1.576   3.550   0.000   5.126
   69        1.609   3.308   0.000   4.918
   70        1.576   3.548   0.000   5.124
   71        1.577   3.550   0.000   5.127
   72        1.576   3.547   0.000   5.123
   73        1.576   3.548   0.000   5.124
   74        1.576   3.550   0.000   5.126
   75        1.576   3.550   0.000   5.127
   76        1.576   3.550   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.548   0.000   5.124
   79        1.576   3.547   0.000   5.123
   80        1.576   3.550   0.000   5.126
   81        1.576   3.542   0.000   5.118
   82        1.576   3.551   0.000   5.127
   83        1.576   3.551   0.000   5.127
   84        1.576   3.550   0.000   5.126
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.576   3.542   0.000   5.118
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.576   3.547   0.000   5.124
   91        1.576   3.548   0.000   5.125
   92        1.576   3.550   0.000   5.126
   93        1.576   3.551   0.000   5.127
   94        1.576   3.551   0.000   5.127
   95        1.576   3.551   0.000   5.127
   96        1.576   3.548   0.000   5.125
   97        1.576   3.547   0.000   5.124
   98        1.576   3.550   0.000   5.126
   99        1.576   3.544   0.000   5.120
  100        1.576   3.544   0.000   5.120
  101        1.576   3.551   0.000   5.127
  102        1.576   3.551   0.000   5.127
  103        1.576   3.551   0.000   5.127
  104        1.576   3.551   0.000   5.127
  105        1.576   3.551   0.000   5.127
  106        1.576   3.551   0.000   5.127
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.677 475.422  56.740 723.839



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.003  -0.012  -0.008
    2        0.001   0.003  -0.012  -0.008
    3       -0.001  -0.001  -0.039  -0.042
    4       -0.000  -0.000  -0.005  -0.006
    5       -0.000  -0.000  -0.005  -0.005
    6       -0.001  -0.001  -0.039  -0.042
    7       -0.000  -0.000  -0.005  -0.005
    8       -0.000  -0.000  -0.005  -0.006
    9       -0.001  -0.002  -0.046  -0.050
   10       -0.001  -0.002  -0.046  -0.050
   11       -0.000   0.001  -0.003  -0.003
   12       -0.000  -0.000  -0.003  -0.003
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000  -0.000  -0.001  -0.001
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.003  -0.003
   17       -0.000  -0.000  -0.001  -0.001
   18       -0.000   0.001  -0.004  -0.003
   19       -0.000   0.001  -0.004  -0.004
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.001  -0.001
   22       -0.000   0.000  -0.001  -0.001
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.004  -0.004
   25       -0.000   0.001  -0.004  -0.003
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.002  -0.004  -0.050  -0.056
   28        0.000  -0.000  -0.002  -0.002
   29        0.000  -0.000  -0.002  -0.002
   30       -0.000  -0.000  -0.003  -0.004
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.002  -0.004  -0.050  -0.056
   34        0.000  -0.000  -0.002  -0.002
   35        0.000  -0.000  -0.002  -0.002
   36        0.015   0.680   0.000   0.696
   37        0.000   0.013   0.000   0.013
   38        0.000   0.013   0.000   0.013
   39        0.000   0.000   0.000   0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.002   0.000   0.002
   42        0.000   0.000   0.000   0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.001   0.000   0.001
   45        0.009   0.251   0.000   0.260
   46        0.009   0.248   0.000   0.258
   47        0.000   0.007   0.000   0.008
   48        0.001   0.039   0.000   0.040
   49        0.001   0.036   0.000   0.038
   50       -0.000   0.000   0.000   0.000
   51        0.001   0.036   0.000   0.037
   52        0.001   0.039   0.000   0.040
   53       -0.000   0.000   0.000   0.000
   54        0.015   0.711   0.000   0.726
   55        0.000   0.002   0.000   0.002
   56        0.000   0.002   0.000   0.002
   57        0.001   0.025   0.000   0.026
   58        0.000   0.001   0.000   0.001
   59        0.000   0.002   0.000   0.002
   60        0.001   0.025   0.000   0.026
   61        0.000   0.002   0.000   0.002
   62        0.000   0.001   0.000   0.001
   63        0.012   0.613   0.000   0.624
   64        0.000   0.009   0.000   0.009
   65        0.000   0.010   0.000   0.010
   66        0.000   0.004   0.000   0.004
   67        0.000   0.005   0.000   0.006
   68        0.000   0.005   0.000   0.006
   69        0.012   0.611   0.000   0.622
   70        0.000   0.010   0.000   0.010
   71        0.000   0.009   0.000   0.009
   72        0.000   0.015   0.000   0.015
   73        0.000   0.014   0.000   0.015
   74        0.000   0.001   0.000   0.001
   75        0.000   0.003   0.000   0.003
   76        0.000   0.003   0.000   0.003
   77        0.000   0.000   0.000   0.000
   78        0.000   0.014   0.000   0.015
   79        0.000   0.015   0.000   0.015
   80        0.000   0.001   0.000   0.001
   81        0.000   0.021   0.000   0.022
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.021   0.000   0.022
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.007   0.000   0.007
   91        0.000   0.008   0.000   0.008
   92        0.000   0.002   0.000   0.002
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000   0.000   0.000   0.000
   96        0.000   0.008   0.000   0.008
   97        0.000   0.007   0.000   0.007
   98        0.000   0.002   0.000   0.002
   99        0.000   0.017   0.000   0.017
  100        0.000   0.017   0.000   0.017
  101        0.000   0.000   0.000   0.000
  102        0.000   0.002   0.000   0.002
  103        0.000   0.001   0.000   0.001
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.002   0.000   0.002
  107       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.074   3.603  -0.359   3.317
 
    CHARGE:  cpu time    0.1214: real time    0.1214
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  117.6189: real time  118.6930
    FORNL :  cpu time    0.8054: real time    0.8173
    STRESS:  cpu time    2.4733: real time    2.4745
    FORCOR:  cpu time    0.3447: real time    0.3448
    FORHAR:  cpu time    0.0439: real time    0.0439
    MIXING:  cpu time    0.0014: 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  -21701.29481-21688.84965-14633.13259    -6.82481     0.13926     0.13086
  Hartree  7113.34067  7109.86227 11724.94410    -2.51729     0.08451     0.09966
  E(xc)   -3308.09598 -3308.33462 -3306.94562     0.04160     0.00005     0.00036
  Local     270.25440   283.32073-11312.86899     4.23182    -0.20858    -0.25876
  n-local -1021.85767 -1017.76609 -1015.38146    -1.26700     0.00501    -0.00745
  augment  2315.73801  2312.87463  2307.90340     0.66382    -0.00088     0.00518
  Kinetic 15830.82075 15802.74461 15734.32871     6.81137    -0.02679     0.03058
  Fock    -2676.42917 -2675.98811 -2677.55550    -0.14622    -0.02439    -0.02540
  -------------------------------------------------------------------------------------
  Total      -8.28057   -12.89301    -9.46472     0.99328    -0.03180    -0.02495
  in kB     -10.80521   -16.82394   -12.35040     1.29612    -0.04150    -0.03256
  external pressure =      -13.33 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
 -----------------------------------------------------------------------------------------------
   0.256E+01 0.107E+03 -.699E+01   -.258E+01 -.108E+03 0.656E+01   0.572E-01 -.608E+00 -.203E+00   0.523E-02 0.225E-02 0.146E-01
   -.258E+01 -.107E+03 -.693E+01   0.260E+01 0.108E+03 0.651E+01   -.572E-01 0.606E+00 -.203E+00   -.592E-02 -.337E-02 0.148E-01
   0.112E+03 0.273E+01 0.205E+01   -.111E+03 -.264E+01 -.286E+01   -.462E+00 0.605E-01 0.105E+00   -.789E-02 0.106E-01 0.951E-02
   0.306E+02 0.330E+02 0.349E+00   -.309E+02 -.325E+02 -.266E+00   -.956E-01 -.258E-01 0.191E-01   0.100E-01 -.138E-01 0.288E-02
   0.322E+02 -.347E+02 0.356E+00   -.326E+02 0.343E+02 -.272E+00   -.636E-01 -.245E-01 0.178E-01   0.127E-01 0.104E-01 0.252E-02
   -.112E+03 -.271E+01 0.210E+01   0.111E+03 0.262E+01 -.291E+01   0.468E+00 -.597E-01 0.107E+00   0.912E-02 -.100E-01 0.973E-02
   -.322E+02 0.346E+02 0.355E+00   0.326E+02 -.343E+02 -.271E+00   0.639E-01 0.242E-01 0.178E-01   -.121E-01 -.109E-01 0.252E-02
   -.306E+02 -.330E+02 0.334E+00   0.309E+02 0.325E+02 -.253E+00   0.953E-01 0.260E-01 0.188E-01   -.100E-01 0.138E-01 0.286E-02
   -.159E+01 -.144E+03 -.126E+03   0.159E+01 0.143E+03 0.129E+03   -.231E-01 -.233E+00 0.374E+00   -.304E-02 0.620E-02 -.164E-01
   0.158E+01 0.144E+03 -.126E+03   -.158E+01 -.143E+03 0.129E+03   0.238E-01 0.234E+00 0.379E+00   0.230E-02 -.571E-02 -.156E-01
   -.366E-02 -.345E-01 -.153E+02   0.352E-02 0.313E-01 0.160E+02   -.597E-04 -.652E-03 0.758E-01   -.184E-03 -.516E-03 -.773E-02
   0.481E+02 -.308E+02 -.279E+02   -.485E+02 0.307E+02 0.276E+02   -.177E-02 0.723E-02 -.848E-02   0.115E-01 0.781E-02 0.578E-02
   0.472E+02 0.311E+02 -.264E+02   -.476E+02 -.310E+02 0.260E+02   -.543E-02 -.925E-02 0.697E-03   0.105E-01 -.623E-02 0.707E-02
   0.160E+02 -.459E+00 -.820E+01   -.161E+02 0.487E+00 0.817E+01   -.852E-02 -.219E-02 -.359E-02   0.984E-02 -.123E-02 0.372E-03
   -.472E+02 -.311E+02 -.264E+02   0.476E+02 0.310E+02 0.260E+02   0.532E-02 0.932E-02 0.939E-03   -.103E-01 0.662E-02 0.728E-02
   -.481E+02 0.308E+02 -.279E+02   0.485E+02 -.307E+02 0.276E+02   0.214E-02 -.726E-02 -.844E-02   -.109E-01 -.775E-02 0.611E-02
   -.160E+02 0.455E+00 -.820E+01   0.161E+02 -.484E+00 0.816E+01   0.852E-02 0.216E-02 -.353E-02   -.966E-02 0.789E-03 0.445E-03
   0.372E+02 -.373E+02 0.994E+00   -.376E+02 0.372E+02 -.538E+00   0.517E-01 -.752E-01 0.334E-01   0.794E-02 0.808E-02 -.116E-01
   0.373E+02 0.374E+02 0.923E+00   -.377E+02 -.373E+02 -.472E+00   0.482E-01 0.725E-01 0.351E-01   0.854E-02 -.721E-02 -.124E-01
   0.141E+02 -.288E+00 0.127E+01   -.143E+02 0.301E+00 -.117E+01   -.170E-01 -.560E-02 0.988E-02   0.779E-02 -.957E-03 -.535E-02
   0.290E+00 -.144E+02 -.578E+00   -.302E+00 0.143E+02 0.669E+00   0.134E-02 -.136E-02 -.357E-02   0.984E-03 0.575E-02 -.368E-02
   -.281E+00 0.144E+02 -.576E+00   0.295E+00 -.143E+02 0.669E+00   -.125E-02 0.135E-02 -.351E-02   -.469E-03 -.560E-02 -.365E-02
   0.208E-02 0.166E-02 0.206E+00   -.180E-02 -.199E-02 -.127E+00   0.287E-05 0.834E-05 0.499E-02   0.170E-03 -.151E-03 -.258E-02
   -.373E+02 -.374E+02 0.922E+00   0.377E+02 0.373E+02 -.476E+00   -.483E-01 -.724E-01 0.349E-01   -.892E-02 0.759E-02 -.126E-01
   -.373E+02 0.373E+02 0.996E+00   0.376E+02 -.372E+02 -.540E+00   -.510E-01 0.733E-01 0.361E-01   -.805E-02 -.796E-02 -.116E-01
   -.141E+02 0.286E+00 0.127E+01   0.143E+02 -.300E+00 -.117E+01   0.170E-01 0.556E-02 0.981E-02   -.796E-02 0.475E-03 -.539E-02
   0.144E+03 0.164E+01 0.136E+03   -.142E+03 -.157E+01 -.135E+03   0.286E+00 0.286E-02 -.147E+00   0.237E-02 0.686E-02 -.204E-01
   0.308E+02 0.491E+02 0.248E+02   -.311E+02 -.489E+02 -.249E+02   -.205E-01 0.296E-01 -.565E-01   0.936E-02 -.130E-01 0.242E-02
   0.305E+02 -.500E+02 0.262E+02   -.308E+02 0.498E+02 -.264E+02   -.178E-01 -.346E-01 -.426E-01   0.790E-02 0.104E-01 0.360E-02
   0.329E-01 0.633E-02 0.169E+02   -.313E-01 -.582E-02 -.168E+02   0.517E-03 0.371E-04 0.160E-01   0.496E-03 0.162E-03 -.656E-02
   -.453E+00 0.171E+02 0.816E+01   0.482E+00 -.169E+02 -.819E+01   -.206E-02 0.111E-02 -.744E-02   -.103E-02 -.777E-02 -.196E-02
   0.464E+00 -.171E+02 0.817E+01   -.492E+00 0.169E+02 -.819E+01   0.215E-02 -.114E-02 -.737E-02   0.153E-02 0.761E-02 -.191E-02
   -.144E+03 -.162E+01 0.136E+03   0.142E+03 0.156E+01 -.135E+03   -.286E+00 -.283E-02 -.148E+00   -.281E-02 -.622E-02 -.213E-01
   -.305E+02 0.500E+02 0.262E+02   0.308E+02 -.498E+02 -.264E+02   0.178E-01 0.343E-01 -.427E-01   -.799E-02 -.110E-01 0.329E-02
   -.308E+02 -.491E+02 0.248E+02   0.311E+02 0.489E+02 -.249E+02   0.204E-01 -.295E-01 -.562E-01   -.977E-02 0.129E-01 0.257E-02
   0.565E-03 0.876E-02 -.133E+03   0.447E-02 -.576E-02 0.136E+03   -.418E-02 -.372E-02 -.291E+01   -.206E-03 0.375E-03 -.673E-03
   0.127E+01 0.304E+02 0.821E+02   -.134E+01 -.298E+02 -.888E+02   0.534E-01 -.132E+00 0.561E+01   0.214E-02 0.454E-03 -.429E-02
   -.128E+01 -.304E+02 0.821E+02   0.135E+01 0.298E+02 -.887E+02   -.523E-01 0.142E+00 0.561E+01   -.241E-02 -.844E-03 -.449E-02
   0.375E+02 0.541E+00 0.807E+02   -.376E+02 -.578E+00 -.882E+02   0.142E+00 0.577E-01 0.661E+01   0.411E-02 0.643E-03 0.534E-02
   0.126E+02 0.139E+02 0.936E+02   -.127E+02 -.138E+02 -.101E+03   0.776E-01 -.120E+00 0.644E+01   0.525E-02 -.422E-02 0.173E-02
   0.131E+02 -.142E+02 0.934E+02   -.132E+02 0.142E+02 -.101E+03   0.114E+00 0.915E-01 0.641E+01   0.607E-02 0.340E-02 0.117E-02
   -.374E+02 -.537E+00 0.807E+02   0.376E+02 0.575E+00 -.881E+02   -.141E+00 -.594E-01 0.661E+01   -.386E-02 -.386E-03 0.557E-02
   -.131E+02 0.142E+02 0.934E+02   0.132E+02 -.142E+02 -.101E+03   -.114E+00 -.898E-01 0.641E+01   -.585E-02 -.360E-02 0.126E-02
   -.126E+02 -.139E+02 0.936E+02   0.127E+02 0.138E+02 -.101E+03   -.776E-01 0.120E+00 0.644E+01   -.523E-02 0.417E-02 0.176E-02
   0.218E+00 -.260E+03 -.161E+03   0.985E+00 0.275E+03 0.174E+03   -.115E+01 -.144E+02 -.115E+02   0.189E-01 0.110E-01 0.115E-01
   -.211E+00 0.260E+03 -.161E+03   -.969E+00 -.275E+03 0.174E+03   0.113E+01 0.144E+02 -.115E+02   -.193E-01 -.106E-01 0.114E-01
   -.486E-02 0.508E-01 -.107E+03   0.523E-02 -.583E-01 0.114E+03   -.232E-03 0.824E-02 -.685E+01   -.107E-03 -.278E-03 0.282E-02
   0.381E+02 -.240E+02 -.104E+03   -.378E+02 0.240E+02 0.111E+03   -.515E+00 0.389E+00 -.609E+01   0.288E-02 0.665E-02 0.323E-02
   0.369E+02 0.223E+02 -.104E+03   -.365E+02 -.221E+02 0.111E+03   -.515E+00 -.488E+00 -.604E+01   0.145E-03 -.724E-02 0.621E-02
   0.968E+01 0.290E+00 -.101E+03   -.976E+01 -.320E+00 0.108E+03   0.927E-01 -.231E-02 -.634E+01   0.569E-02 -.816E-03 0.126E-02
   -.369E+02 -.224E+02 -.104E+03   0.365E+02 0.221E+02 0.111E+03   0.511E+00 0.482E+00 -.605E+01   0.687E-04 0.759E-02 0.632E-02
   -.381E+02 0.241E+02 -.104E+03   0.377E+02 -.240E+02 0.111E+03   0.512E+00 -.386E+00 -.609E+01   -.237E-02 -.677E-02 0.335E-02
   -.968E+01 -.283E+00 -.101E+03   0.976E+01 0.311E+00 0.108E+03   -.930E-01 0.456E-02 -.634E+01   -.558E-02 0.558E-03 0.127E-02
   -.799E-02 0.654E-02 0.134E+03   0.527E-02 -.484E-02 -.137E+03   0.374E-02 -.181E-02 0.307E+01   -.368E-03 0.242E-03 0.108E-03
   0.515E+00 0.374E+02 -.802E+02   -.550E+00 -.374E+02 0.871E+02   0.590E-01 0.384E-01 -.587E+01   0.482E-03 -.515E-02 0.456E-02
   -.515E+00 -.374E+02 -.802E+02   0.550E+00 0.374E+02 0.871E+02   -.568E-01 -.389E-01 -.588E+01   -.772E-03 0.492E-02 0.473E-02
   0.311E+02 0.137E+01 -.799E+02   -.302E+02 -.140E+01 0.869E+02   -.854E+00 -.159E-01 -.611E+01   -.195E-02 0.457E-02 -.389E-02
   0.140E+02 0.135E+02 -.941E+02   -.141E+02 -.134E+02 0.101E+03   0.140E+00 -.125E+00 -.637E+01   0.305E-02 -.581E-02 -.197E-03
   0.143E+02 -.140E+02 -.939E+02   -.144E+02 0.139E+02 0.101E+03   0.169E+00 0.907E-01 -.634E+01   0.395E-02 0.446E-02 0.345E-03
   -.311E+02 -.136E+01 -.799E+02   0.302E+02 0.139E+01 0.869E+02   0.847E+00 0.171E-01 -.611E+01   0.231E-02 -.434E-02 -.416E-02
   -.143E+02 0.140E+02 -.939E+02   0.144E+02 -.139E+02 0.101E+03   -.170E+00 -.905E-01 -.634E+01   -.373E-02 -.467E-02 0.255E-03
   -.140E+02 -.135E+02 -.940E+02   0.141E+02 0.134E+02 0.101E+03   -.141E+00 0.125E+00 -.637E+01   -.298E-02 0.580E-02 -.190E-03
   0.253E+03 -.117E+01 0.155E+03   -.272E+03 -.108E+01 -.170E+03   0.166E+02 0.201E+01 0.124E+02   0.238E-01 -.314E-01 0.194E-01
   0.241E+02 0.361E+02 0.103E+03   -.245E+02 -.360E+02 -.110E+03   0.696E+00 -.449E-01 0.660E+01   0.863E-02 -.569E-02 0.422E-02
   0.256E+02 -.373E+02 0.104E+03   -.262E+02 0.373E+02 -.111E+03   0.793E+00 0.168E-01 0.667E+01   0.847E-02 0.333E-02 0.546E-02
   -.471E-01 0.433E-02 0.105E+03   0.537E-01 -.423E-02 -.112E+03   -.698E-02 -.274E-03 0.660E+01   0.339E-03 0.101E-03 0.108E-02
   0.272E+00 0.107E+02 0.102E+03   -.300E+00 -.105E+02 -.109E+03   -.435E-02 -.198E+00 0.639E+01   -.651E-03 -.536E-02 0.552E-03
   -.277E+00 -.107E+02 0.102E+03   0.306E+00 0.105E+02 -.109E+03   0.201E-02 0.198E+00 0.639E+01   0.944E-03 0.526E-02 0.555E-03
   -.253E+03 0.121E+01 0.155E+03   0.273E+03 0.107E+01 -.170E+03   -.166E+02 -.203E+01 0.124E+02   -.244E-01 0.319E-01 0.196E-01
   -.257E+02 0.373E+02 0.104E+03   0.263E+02 -.373E+02 -.111E+03   -.796E+00 -.135E-01 0.667E+01   -.843E-02 -.382E-02 0.536E-02
   -.241E+02 -.361E+02 0.103E+03   0.245E+02 0.360E+02 -.110E+03   -.691E+00 0.462E-01 0.660E+01   -.894E-02 0.555E-02 0.431E-02
   0.341E+02 -.319E+02 0.134E+03   -.344E+02 0.317E+02 -.141E+03   0.291E+00 0.390E+00 0.597E+01   0.212E-02 0.767E-02 -.339E-02
   0.343E+02 0.312E+02 0.133E+03   -.346E+02 -.310E+02 -.140E+03   0.292E+00 -.437E+00 0.596E+01   0.407E-02 -.762E-02 -.590E-02
   0.831E+01 -.264E-01 0.106E+03   -.837E+01 0.266E-01 -.113E+03   0.713E-01 -.149E-01 0.633E+01   0.396E-02 -.586E-03 0.818E-03
   0.155E+00 -.826E+01 0.106E+03   -.175E+00 0.814E+01 -.114E+03   0.263E-01 0.230E+00 0.624E+01   0.588E-03 0.410E-02 -.276E-02
   -.137E+00 0.826E+01 0.106E+03   0.157E+00 -.813E+01 -.114E+03   -.268E-01 -.231E+00 0.624E+01   -.231E-03 -.401E-02 -.277E-02
   0.179E-02 0.186E-02 0.103E+03   -.170E-02 -.226E-02 -.110E+03   -.237E-03 0.693E-03 0.631E+01   0.961E-04 -.870E-04 -.821E-03
   -.343E+02 -.313E+02 0.133E+03   0.346E+02 0.310E+02 -.140E+03   -.292E+00 0.433E+00 0.597E+01   -.432E-02 0.788E-02 -.598E-02
   -.341E+02 0.319E+02 0.134E+03   0.344E+02 -.317E+02 -.141E+03   -.291E+00 -.387E+00 0.597E+01   -.222E-02 -.764E-02 -.364E-02
   -.831E+01 0.424E-01 0.106E+03   0.837E+01 -.447E-01 -.113E+03   -.711E-01 0.178E-01 0.633E+01   -.406E-02 0.310E-03 0.799E-03
   0.265E+02 0.310E+00 -.860E+02   -.265E+02 -.335E+00 0.931E+02   -.816E-01 0.352E-01 -.647E+01   0.316E-02 0.621E-03 -.723E-02
   0.105E+02 0.133E+02 -.954E+02   -.106E+02 -.131E+02 0.103E+03   0.105E+00 -.149E+00 -.635E+01   0.406E-02 -.387E-02 -.333E-02
   0.103E+02 -.134E+02 -.954E+02   -.104E+02 0.132E+02 0.103E+03   0.994E-01 0.145E+00 -.634E+01   0.369E-02 0.323E-02 -.299E-02
   0.617E-02 0.118E-02 -.979E+02   -.619E-02 -.949E-03 0.105E+03   -.230E-03 -.614E-03 -.645E+01   0.155E-03 0.819E-04 -.275E-02
   -.149E+00 0.664E+01 -.986E+02   0.158E+00 -.658E+01 0.106E+03   -.867E-02 -.947E-01 -.636E+01   -.257E-03 -.297E-02 -.150E-02
   0.154E+00 -.665E+01 -.986E+02   -.162E+00 0.658E+01 0.106E+03   0.822E-02 0.953E-01 -.636E+01   0.459E-03 0.289E-02 -.149E-02
   -.265E+02 -.315E+00 -.860E+02   0.265E+02 0.341E+00 0.931E+02   0.820E-01 -.375E-01 -.647E+01   -.331E-02 -.354E-03 -.730E-02
   -.103E+02 0.134E+02 -.954E+02   0.104E+02 -.132E+02 0.103E+03   -.995E-01 -.143E+00 -.634E+01   -.373E-02 -.343E-02 -.301E-02
   -.105E+02 -.133E+02 -.954E+02   0.106E+02 0.132E+02 0.103E+03   -.105E+00 0.149E+00 -.635E+01   -.422E-02 0.381E-02 -.337E-02
   0.338E+02 -.343E+02 -.133E+03   -.343E+02 0.345E+02 0.140E+03   0.695E+00 -.152E+00 -.658E+01   0.848E-02 0.412E-02 -.300E-02
   0.332E+02 0.345E+02 -.132E+03   -.337E+02 -.347E+02 0.140E+03   0.648E+00 0.167E+00 -.655E+01   0.856E-02 -.265E-02 -.213E-02
   0.895E+01 -.158E+00 -.106E+03   -.914E+01 0.175E+00 0.113E+03   0.268E+00 -.215E-01 -.646E+01   0.628E-02 -.514E-03 -.253E-02
   0.439E-01 -.851E+01 -.107E+03   -.452E-01 0.844E+01 0.114E+03   0.164E-01 0.661E-01 -.632E+01   0.545E-03 0.301E-02 0.205E-02
   -.583E-01 0.851E+01 -.107E+03   0.616E-01 -.844E+01 0.114E+03   -.191E-01 -.662E-01 -.632E+01   -.246E-03 -.293E-02 0.206E-02
   -.583E-03 -.762E-03 -.103E+03   0.896E-03 0.715E-03 0.110E+03   -.620E-03 0.170E-03 -.639E+01   0.951E-04 -.860E-04 0.160E-03
   -.332E+02 -.345E+02 -.132E+03   0.336E+02 0.346E+02 0.140E+03   -.643E+00 -.167E+00 -.655E+01   -.886E-02 0.290E-02 -.219E-02
   -.338E+02 0.343E+02 -.133E+03   0.344E+02 -.345E+02 0.140E+03   -.699E+00 0.152E+00 -.658E+01   -.847E-02 -.404E-02 -.277E-02
   -.895E+01 0.141E+00 -.106E+03   0.914E+01 -.158E+00 0.113E+03   -.268E+00 0.222E-01 -.646E+01   -.638E-02 0.170E-03 -.252E-02
   -.297E+00 -.266E+02 0.844E+02   0.320E+00 0.264E+02 -.907E+02   -.341E-01 0.216E+00 0.538E+01   -.517E-03 0.346E-02 -.763E-02
   0.306E+00 0.266E+02 0.844E+02   -.330E+00 -.264E+02 -.907E+02   0.366E-01 -.216E+00 0.537E+01   0.207E-03 -.331E-02 -.752E-02
   0.567E-03 -.607E-02 0.977E+02   -.852E-03 0.603E-02 -.105E+03   0.605E-03 0.300E-03 0.608E+01   -.931E-04 -.153E-03 -.414E-02
   0.135E+02 -.106E+02 0.963E+02   -.134E+02 0.106E+02 -.104E+03   0.738E-01 0.469E-01 0.630E+01   0.364E-02 0.334E-02 -.237E-02
   0.134E+02 0.108E+02 0.963E+02   -.134E+02 -.107E+02 -.103E+03   0.691E-01 -.412E-01 0.631E+01   0.318E-02 -.285E-02 -.236E-02
   0.686E+01 -.153E+00 0.989E+02   -.691E+01 0.161E+00 -.106E+03   0.786E-01 -.846E-02 0.633E+01   0.362E-02 -.421E-03 -.147E-02
   -.134E+02 -.108E+02 0.963E+02   0.134E+02 0.107E+02 -.103E+03   -.694E-01 0.408E-01 0.631E+01   -.308E-02 0.299E-02 -.239E-02
   -.135E+02 0.106E+02 0.963E+02   0.134E+02 -.106E+02 -.103E+03   -.760E-01 -.468E-01 0.630E+01   -.342E-02 -.330E-02 -.235E-02
   -.686E+01 0.150E+00 0.989E+02   0.691E+01 -.159E+00 -.106E+03   -.791E-01 0.881E-02 0.633E+01   -.353E-02 0.237E-03 -.147E-02
 -----------------------------------------------------------------------------------------------
   0.417E-01 -.796E-02 0.268E+01   -.870E-13 -.398E-12 -.142E-13   -.242E-01 -.509E-03 -.374E+00   0.121E-02 -.115E-02 -.447E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00470      5.64891      2.39493        -0.043485     -1.202384     -0.357157
     -0.00473      9.44616      2.39498         0.041286      1.191503     -0.354677
      3.76845      1.89190      2.39186         0.959822      0.034195     -0.560644
      3.77154      5.66034      2.39502        -0.182427      0.327596      0.066996
      3.77290      9.43353      2.39502        -0.253732     -0.275029      0.066929
      7.55315      1.88194      2.39191        -0.945885     -0.034838     -0.558367
      7.54857      5.66169      2.39502         0.254824      0.274248      0.067000
      7.54989      9.43493      2.39501         0.182116     -0.326924      0.066030
     -0.00193     -0.01762      0.02612         0.015262     -0.564163      1.674838
      0.00191      3.79146      0.02628        -0.016194      0.566643      1.686126
     -0.00000      7.54759      0.00240        -0.000333     -0.001521      0.343139
      3.77350      0.00156      0.00067        -0.268621     -0.096502     -0.234413
      3.77322      3.77259      0.00085        -0.222008      0.075862     -0.306116
      3.77339      7.54738      0.00038        -0.079719      0.025108     -0.026602
      7.54822      0.00123      0.00087         0.221590     -0.075255     -0.304822
      7.54796      3.77224      0.00069         0.269715      0.096478     -0.233910
      7.54805      7.54787      0.00039         0.079799     -0.025938     -0.026119
      1.88997     -0.00416      7.18551        -0.268876     -0.041779      0.266390
      1.88983      3.77787      7.18548        -0.286656      0.027971      0.266589
      1.88656      7.54749      7.18480        -0.100163      0.008104      0.057708
      5.66085     -0.00028      7.18464        -0.011743     -0.059654      0.065573
      5.66060      3.77410      7.18464         0.012681      0.059967      0.065947
      5.66072      7.54763      7.18467         0.000249     -0.000397      0.043292
      9.43159     -0.00404      7.18547         0.284830     -0.026320      0.264142
      9.43147      3.77797      7.18552         0.270091      0.039715      0.268861
      9.43488      7.54775      7.18480         0.099766     -0.009311      0.057188
      1.90581      1.88895      4.77182         0.689109     -0.003045      1.009574
      1.88481      5.66168      4.78755        -0.154247      0.141563     -0.064947
      1.88448      9.43325      4.78772        -0.130237     -0.102053     -0.133890
      5.66075      1.88691      4.78879         0.000599      0.000362      0.208529
      5.66048      5.66111      4.78919         0.026006      0.101353     -0.002738
      5.66097      9.43414      4.78919        -0.025298     -0.101763     -0.002320
      9.41560      1.88488      4.77166        -0.689310      0.003369      1.001644
      9.43696      5.66198      4.78770         0.130333      0.101173     -0.134735
      9.43661      9.43357      4.78757         0.153162     -0.141073     -0.063405
      0.00002      1.88690      0.39592         0.000029     -0.001034     -0.779515
     -0.00172      5.66113      0.40766        -0.011560      0.416867     -0.262098
      0.00173      9.43418      0.40769         0.012506     -0.411258     -0.259837
      3.77453      1.88667      0.40920         0.041709      0.031083      0.128497
      3.77390      5.66060      0.41126         0.029497     -0.092612      0.055351
      3.77385      9.43494      0.41149         0.037725      0.071352      0.041606
      7.54690      1.88714      0.40919        -0.041956     -0.032066      0.128139
      7.54758      5.66032      0.41149        -0.037902     -0.070582      0.041274
      7.54754      9.43464      0.41126        -0.029510      0.092724      0.055127
     -0.00379     -0.00872      1.97329        -0.124442     -0.909045     -0.737625
      0.00382      3.78259      1.97321         0.125169      0.916611     -0.744458
      0.00000      7.54766      1.97817        -0.000050      0.001705     -0.294914
      3.77199     -0.00032      1.98478        -0.205146      0.409148      0.224416
      3.77318      3.77472      1.98381        -0.184587     -0.348464      0.212739
      3.77390      7.54804      1.98309         0.031751     -0.034390     -0.007550
      7.54825     -0.00095      1.98379         0.182842      0.346430      0.211579
      7.54942      3.77416      1.98476         0.203472     -0.408261      0.223740
      7.54754      7.54723      1.98308        -0.031979      0.035138     -0.007667
      0.00001      1.88690      4.39310         0.001260     -0.000160      0.600740
     -0.00022      5.66135      4.38167         0.034013      0.020544      0.212083
      0.00023      9.43391      4.38165        -0.032814     -0.020593      0.211300
      3.77279      1.88508      4.38126        -0.056856     -0.040405     -0.058717
      3.77432      5.66055      4.37854         0.057623     -0.038090     -0.009313
      3.77402      9.43475      4.37831         0.079015      0.030710      0.005141
      7.54859      1.88873      4.38128         0.053883      0.040777     -0.057437
      7.54741      5.66050      4.37832        -0.079928     -0.030651      0.005502
      7.54712      9.43470      4.37854        -0.057875      0.038020     -0.009448
      1.89156      1.89019      2.81237        -0.405862      0.017859     -0.581813
      1.89045      5.66069      2.80694         0.377219      0.022327      0.113230
      1.88985      9.43570      2.80602         0.321049     -0.010947      0.117650
      5.66069      1.88691      2.81135        -0.001216     -0.000147      0.180898
      5.66112      5.66048      2.80659        -0.034631     -0.062286     -0.001300
      5.66031      9.43477      2.80658         0.033453      0.062317     -0.001355
      9.42981      1.88360      2.81246         0.401865     -0.020108     -0.576383
      9.43156      5.65957      2.80604        -0.322340      0.012503      0.118694
      9.43102      9.43457      2.80693        -0.375642     -0.021513      0.112364
      1.88638      0.00284      5.20149         0.024748      0.319071     -0.251446
      1.88637      3.77121      5.20182         0.029369     -0.287097     -0.247311
      1.88721      7.54782      5.20153         0.028266     -0.018328      0.002070
      5.66090      0.00026      5.20139         0.011122      0.146710     -0.042109
      5.66053      3.77355      5.20139        -0.011596     -0.147029     -0.042150
      5.66072      7.54763      5.20134        -0.000135      0.000295      0.000089
      9.43508      0.00257      5.20183        -0.029321      0.285494     -0.246172
      9.43505      3.77099      5.20150        -0.024806     -0.318908     -0.250999
      9.43423      7.54744      5.20153        -0.028234      0.019153      0.002128
      1.88298      1.88682      6.77276        -0.101597      0.017058     -0.320791
      1.88673      5.65934      6.77363         0.025378      0.002667     -0.055605
      1.88672      9.43608      6.77354         0.022779     -0.014076     -0.044434
      5.66072      1.88691      6.77307        -0.000173     -0.000431     -0.081524
      5.66074      5.66033      6.77300        -0.001426     -0.046212     -0.025586
      5.66069      9.43492      6.77300         0.001186      0.046574     -0.025702
      9.43846      1.88698      6.77278         0.101627     -0.018243     -0.319832
      9.43471      5.65918      6.77354        -0.022909      0.015015     -0.044165
      9.43471      9.43591      6.77363        -0.025264     -0.002450     -0.055566
      1.88650      0.00059      9.16620         0.290291      0.004932     -0.088131
      1.88674      3.77319      9.16594         0.314973      0.000352     -0.083338
      1.88772      7.54745      9.16724         0.129872     -0.008547     -0.055190
      5.66053     -0.00015      9.16743         0.018848      0.013097      0.010987
      5.66090      3.77396      9.16743        -0.019810     -0.013168      0.010848
      5.66072      7.54763      9.16748        -0.000357      0.000040     -0.027697
      9.43472      0.00061      9.16595        -0.313640     -0.000750     -0.082272
      9.43491      3.77323      9.16618        -0.291325     -0.004789     -0.088806
      9.43372      7.54781      9.16724        -0.129528      0.008975     -0.055000
      0.00008      0.00400      7.59433        -0.017200      0.135527     -0.153678
     -0.00007      3.76980      7.59431         0.018204     -0.135670     -0.154935
      0.00000      7.54763      7.59525         0.000285      0.000129     -0.094290
      3.77278      0.00036      7.59532         0.130819      0.024731      0.020606
      3.77295      3.77344      7.59523         0.117843     -0.022752      0.031752
      3.77386      7.54765      7.59587         0.045545     -0.001379      0.006973
      7.54848      0.00036      7.59523        -0.118161      0.022536      0.031776
      7.54864      3.77345      7.59532        -0.131822     -0.024737      0.020344
      7.54758      7.54761      7.59587        -0.045943      0.001448      0.006883
 -----------------------------------------------------------------------------------
    total drift:                                0.004521      0.002486      0.022128


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1171.86036322 eV

  energy  without entropy=    -1171.86036322  energy(sigma->0) =    -1171.86036322
 
 d Force = 0.2281550E+00[ 0.180E+00, 0.277E+00]  d Energy = 0.2390978E+00-0.109E-01
 d Force =-0.1173133E+02[-0.133E+02,-0.102E+02]  d Ewald  =-0.1172208E+02-0.925E-02


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


    POTLOK:  cpu time    2.7639: real time    2.7647


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


 Steepest descent step on ions:
 trial-energy change:   -0.239098  1 .order   -0.228155   -0.276557   -0.179753
  (g-gl).g = 0.277E+00      g.g   = 0.277E+00  gl.gl    = 0.000E+00
 g(Force)  = 0.277E+00   g(Stress)= 0.000E+00 ortho     = 0.000E+00
 gamma     =   0.00000
 trial     =   1.00000
 opt step  =   1.82882  (harmonic =   2.85687) maximal distance =0.04805340
 next E    = -1171.941084   (d E  =  -0.31982)


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


    WAVPRE:  cpu time    0.0377: real time    0.0493
    FEWALD:  cpu time    0.0031: real time    0.0031

 real space projection operators:
  total allocation   :      26216.97 KBytes
  max/ min on nodes  :       2194.42       2172.11

    ORTHCH:  cpu time    0.3669: real time    0.3672
     LOOP+:  cpu time 2587.4469: real time 2628.9679


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


    POTLOK:  cpu time    0.3154: real time    0.3233
    SETDIJ:  cpu time    2.5022: real time    2.5121
     EDDAV:  cpu time   60.1645: real time   60.6762
       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   63.1031: real time   63.6326

 eigenvalue-minimisations  :  2664
 total energy-change (2. order) : 0.3008752E+00  (-0.1102617E+01)
 number of electron     851.9999664 magnetization       3.9999998
 augmentation part      164.0227548 magnetization       0.8752538

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25958.60210462
  -exchange      EXHF   =      2655.70596735
  -V(xc)+E(xc)   XCENC  =      3211.45075137
  PAW double counting   =    102926.01233411  -101977.46523895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.82436422
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.55945518 eV

  energy without entropy =    -1171.55945518  energy(sigma->0) =    -1171.55945518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3181: real time    0.3185
    SETDIJ:  cpu time    2.4577: real time    2.4586
     EDDAV:  cpu time   59.7791: real time   61.4775
       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   62.6793: real time   64.3790

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.3598106E+00  (-0.2445601E+00)
 number of electron     851.9999665 magnetization       3.9999995
 augmentation part      164.0077147 magnetization       0.8742611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25959.07919292
  -exchange      EXHF   =      2655.83274013
  -V(xc)+E(xc)   XCENC  =      3211.46895416
  PAW double counting   =    102951.94283391  -102003.27960784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.96819302
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.91926578 eV

  energy without entropy =    -1171.91926578  energy(sigma->0) =    -1171.91926578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3191: real time    0.3199
    SETDIJ:  cpu time    2.4686: real time    2.4803
     EDDAV:  cpu time   60.1460: real time   60.9365
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1254: real time    0.1283
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.0615: real time   63.8673

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.4171685E-01  (-0.2746196E-01)
 number of electron     851.9999665 magnetization       3.9999997
 augmentation part      163.9942005 magnetization       0.8739959

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25960.58638304
  -exchange      EXHF   =      2655.95075618
  -V(xc)+E(xc)   XCENC  =      3211.50697813
  PAW double counting   =    102975.01966010  -102026.17120982
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.84398397
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96098263 eV

  energy without entropy =    -1171.96098263  energy(sigma->0) =    -1171.96098263
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3422: real time    0.3428
    SETDIJ:  cpu time    2.4445: real time    2.4451
     EDDAV:  cpu time   60.7859: real time   61.3633
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1240: real time    0.1240
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.6988: real time   64.2773

 eigenvalue-minimisations  :  3056
 total energy-change (2. order) : 0.2942626E-03  (-0.1488855E-02)
 number of electron     851.9999665 magnetization       3.9999996
 augmentation part      163.9924282 magnetization       0.8745217

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25961.32129573
  -exchange      EXHF   =      2655.99688433
  -V(xc)+E(xc)   XCENC  =      3211.52767748
  PAW double counting   =    102990.36057564  -102041.38895401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.29877588
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96068837 eV

  energy without entropy =    -1171.96068837  energy(sigma->0) =    -1171.96068837
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3191: real time    0.3198
    SETDIJ:  cpu time    2.4491: real time    2.4504
     EDDAV:  cpu time   60.2083: real time   61.6882
       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    0.0016
    --------------------------------------------
      LOOP:  cpu time   63.1022: real time   64.5850

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.1901240E-03  (-0.3046570E-03)
 number of electron     851.9999665 magnetization       3.9999996
 augmentation part      163.9917383 magnetization       0.8749635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25961.65366430
  -exchange      EXHF   =      2655.98991472
  -V(xc)+E(xc)   XCENC  =      3211.53774173
  PAW double counting   =    102998.61970400  -102049.57647305
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.04092113
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96049825 eV

  energy without entropy =    -1171.96049825  energy(sigma->0) =    -1171.96049825
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3224: real time    0.3238
    SETDIJ:  cpu time    2.4336: real time    2.4677
     EDDAV:  cpu time   60.0308: real time   60.4928
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1210: real time    0.1210
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.9100: real time   63.4076

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.7641460E-04  (-0.1213415E-03)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9916416 magnetization       0.8752840

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25961.84746788
  -exchange      EXHF   =      2655.98833395
  -V(xc)+E(xc)   XCENC  =      3211.54334742
  PAW double counting   =    103003.32475230  -102054.23144932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.90129092
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96057466 eV

  energy without entropy =    -1171.96057466  energy(sigma->0) =    -1171.96057466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3192: real time    0.3197
    SETDIJ:  cpu time    2.4487: real time    2.4496
     EDDAV:  cpu time   59.8364: real time   61.3694
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1231
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7274: real time   64.2640

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.8166260E-04  (-0.5343791E-04)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9921614 magnetization       0.8754279

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25961.95833930
  -exchange      EXHF   =      2655.99067464
  -V(xc)+E(xc)   XCENC  =      3211.54629820
  PAW double counting   =    103006.24531689  -102057.12374629
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.82406024
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96065632 eV

  energy without entropy =    -1171.96065632  energy(sigma->0) =    -1171.96065632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3212: real time    0.3257
    SETDIJ:  cpu time    2.4251: real time    2.4489
     EDDAV:  cpu time   59.4485: real time   60.7333
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1215: real time    0.1227
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3187: real time   63.6330

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.7649230E-04  (-0.1698022E-04)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9926836 magnetization       0.8756299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.03257794
  -exchange      EXHF   =      2655.99072813
  -V(xc)+E(xc)   XCENC  =      3211.54804370
  PAW double counting   =    103007.88325414  -102058.74880638
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.76457426
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96073282 eV

  energy without entropy =    -1171.96073282  energy(sigma->0) =    -1171.96073282
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3170: real time    0.3201
    SETDIJ:  cpu time    2.4328: real time    2.4447
     EDDAV:  cpu time   58.6258: real time   60.2400
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1253
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5015: real time   63.1323

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) :-0.7260637E-04  (-0.9585473E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9929143 magnetization       0.8757262

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.07443559
  -exchange      EXHF   =      2655.99078842
  -V(xc)+E(xc)   XCENC  =      3211.54917531
  PAW double counting   =    103008.78324579  -102059.64642622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.72635292
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96080542 eV

  energy without entropy =    -1171.96080542  energy(sigma->0) =    -1171.96080542
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3201: real time    0.3230
    SETDIJ:  cpu time    2.4396: real time    2.4519
     EDDAV:  cpu time   59.0588: real time   60.6560
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1205
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9407: real time   63.5536

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) :-0.6557516E-04  (-0.7333872E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9930777 magnetization       0.8757736

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.09796835
  -exchange      EXHF   =      2655.99096415
  -V(xc)+E(xc)   XCENC  =      3211.54984239
  PAW double counting   =    103009.28338569  -102060.14810317
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.70219150
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96087100 eV

  energy without entropy =    -1171.96087100  energy(sigma->0) =    -1171.96087100
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3228: real time    0.3242
    SETDIJ:  cpu time    2.4410: real time    2.4470
     EDDAV:  cpu time   59.7166: real time   60.5547
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.6028: real time   63.4483

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.5863784E-04  (-0.6261885E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9931435 magnetization       0.8758079

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.11544576
  -exchange      EXHF   =      2655.99095577
  -V(xc)+E(xc)   XCENC  =      3211.55026795
  PAW double counting   =    103009.57973041  -102060.44650424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.68313355
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96092964 eV

  energy without entropy =    -1171.96092964  energy(sigma->0) =    -1171.96092964
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3245: real time    0.3250
    SETDIJ:  cpu time    2.4419: real time    2.4568
     EDDAV:  cpu time   59.3397: real time   61.2706
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1237
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.2313: real time   64.1786

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) :-0.5138716E-04  (-0.5121625E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9932207 magnetization       0.8758338

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.12761924
  -exchange      EXHF   =      2655.99093725
  -V(xc)+E(xc)   XCENC  =      3211.55053615
  PAW double counting   =    103009.76409229  -102060.63286990
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.66925736
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96098102 eV

  energy without entropy =    -1171.96098102  energy(sigma->0) =    -1171.96098102
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3164: real time    0.3229
    SETDIJ:  cpu time    2.4855: real time    2.5009
     EDDAV:  cpu time   60.2466: real time   61.1581
       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   63.1749: real time   64.1082

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.4470871E-04  (-0.4406821E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9932466 magnetization       0.8758452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.13759272
  -exchange      EXHF   =      2655.99135042
  -V(xc)+E(xc)   XCENC  =      3211.55081653
  PAW double counting   =    103009.87504868  -102060.74555874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.65828968
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96102573 eV

  energy without entropy =    -1171.96102573  energy(sigma->0) =    -1171.96102573
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  14)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3219
    SETDIJ:  cpu time    2.4486: real time    2.4489
     EDDAV:  cpu time   59.2419: real time   59.7025
       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   62.1369: real time   62.5992

 eigenvalue-minimisations  :  1952
 total energy-change (2. order) :-0.3883081E-04  (-0.3863350E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9932868 magnetization       0.8758440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.14584717
  -exchange      EXHF   =      2655.99191445
  -V(xc)+E(xc)   XCENC  =      3211.55107313
  PAW double counting   =    103009.95656701  -102060.82839304
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.64957873
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96106456 eV

  energy without entropy =    -1171.96106456  energy(sigma->0) =    -1171.96106456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  15)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3262
    SETDIJ:  cpu time    2.4341: real time    2.4543
     EDDAV:  cpu time   59.2272: real time   59.7234
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1228: real time    0.1229
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1031: real time   62.6289

 eigenvalue-minimisations  :  1936
 total energy-change (2. order) :-0.3383303E-04  (-0.3421676E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9932902 magnetization       0.8758488

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.15435477
  -exchange      EXHF   =      2655.99250241
  -V(xc)+E(xc)   XCENC  =      3211.55133606
  PAW double counting   =    103010.01758719  -102060.89023193
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.64113714
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96109840 eV

  energy without entropy =    -1171.96109840  energy(sigma->0) =    -1171.96109840
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  16)  ---------------------------------------


    POTLOK:  cpu time    0.3227: real time    0.3233
    SETDIJ:  cpu time    2.4430: real time    2.4548
     EDDAV:  cpu time   60.2106: real time   61.0389
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1184: real time    0.1190
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.0969: real time   63.9383

 eigenvalue-minimisations  :  1832
 total energy-change (2. order) :-0.2950929E-04  (-0.2950432E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933210 magnetization       0.8758489

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.16209952
  -exchange      EXHF   =      2655.99310332
  -V(xc)+E(xc)   XCENC  =      3211.55158214
  PAW double counting   =    103010.07252248  -102060.94565039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.63378572
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96112790 eV

  energy without entropy =    -1171.96112790  energy(sigma->0) =    -1171.96112790
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  17)  ---------------------------------------


    POTLOK:  cpu time    0.3248: real time    0.3253
    SETDIJ:  cpu time    2.4501: real time    2.4593
     EDDAV:  cpu time   59.8527: real time   60.5682
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1253: real time    0.1276
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7552: real time   63.4826

 eigenvalue-minimisations  :  1872
 total energy-change (2. order) :-0.2575289E-04  (-0.2615536E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933237 magnetization       0.8758509

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.16985062
  -exchange      EXHF   =      2655.99375701
  -V(xc)+E(xc)   XCENC  =      3211.55184239
  PAW double counting   =    103010.11700363  -102060.99045459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.62665126
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96115366 eV

  energy without entropy =    -1171.96115366  energy(sigma->0) =    -1171.96115366
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  18)  ---------------------------------------


    POTLOK:  cpu time    0.3183: real time    0.3222
    SETDIJ:  cpu time    2.4863: real time    2.4938
     EDDAV:  cpu time   58.8962: real time   59.6566
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1213
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8242: real time   62.5962

 eigenvalue-minimisations  :  1840
 total energy-change (2. order) :-0.2250039E-04  (-0.2286017E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933516 magnetization       0.8758503

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.17689204
  -exchange      EXHF   =      2655.99435706
  -V(xc)+E(xc)   XCENC  =      3211.55207901
  PAW double counting   =    103010.16029119  -102061.03390495
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.62030621
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96117616 eV

  energy without entropy =    -1171.96117616  energy(sigma->0) =    -1171.96117616
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  19)  ---------------------------------------


    POTLOK:  cpu time    0.3184: real time    0.3190
    SETDIJ:  cpu time    2.4563: real time    2.4569
     EDDAV:  cpu time   59.2173: real time   59.9002
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1227: real time    0.1231
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1171: real time   62.8016

 eigenvalue-minimisations  :  1808
 total energy-change (2. order) :-0.1967356E-04  (-0.2023032E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933543 magnetization       0.8758531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.18382480
  -exchange      EXHF   =      2655.99493140
  -V(xc)+E(xc)   XCENC  =      3211.55231108
  PAW double counting   =    103010.19692879  -102061.07066159
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.61408051
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96119583 eV

  energy without entropy =    -1171.96119583  energy(sigma->0) =    -1171.96119583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  20)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3223
    SETDIJ:  cpu time    2.4522: real time    2.4762
     EDDAV:  cpu time   58.0510: real time   58.8747
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1251
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   60.9438: real time   61.8015

 eigenvalue-minimisations  :  1768
 total energy-change (2. order) :-0.1720629E-04  (-0.1765161E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933755 magnetization       0.8758543

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.19000324
  -exchange      EXHF   =      2655.99544280
  -V(xc)+E(xc)   XCENC  =      3211.55251727
  PAW double counting   =    103010.23346950  -102061.10725753
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.60858162
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96121304 eV

  energy without entropy =    -1171.96121304  energy(sigma->0) =    -1171.96121304
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  21)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3214
    SETDIJ:  cpu time    2.4445: real time    2.4454
     EDDAV:  cpu time   58.6959: real time   59.4542
       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   61.5829: real time   62.3435

 eigenvalue-minimisations  :  1696
 total energy-change (2. order) :-0.1504236E-04  (-0.1541917E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933792 magnetization       0.8758574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.19597992
  -exchange      EXHF   =      2655.99593422
  -V(xc)+E(xc)   XCENC  =      3211.55271810
  PAW double counting   =    103010.26516471  -102061.13899542
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.60326954
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96122808 eV

  energy without entropy =    -1171.96122808  energy(sigma->0) =    -1171.96122808
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  22)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3214
    SETDIJ:  cpu time    2.4452: real time    2.4458
     EDDAV:  cpu time   58.0029: real time   59.5970
       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   60.8927: real time   62.4878

 eigenvalue-minimisations  :  1624
 total energy-change (2. order) :-0.1314745E-04  (-0.1356366E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9933973 magnetization       0.8758575

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.20129991
  -exchange      EXHF   =      2655.99636890
  -V(xc)+E(xc)   XCENC  =      3211.55289546
  PAW double counting   =    103010.29680642  -102061.17066372
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.59854817
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96124123 eV

  energy without entropy =    -1171.96124123  energy(sigma->0) =    -1171.96124123
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  23)  ---------------------------------------


    POTLOK:  cpu time    0.3227: real time    0.3235
    SETDIJ:  cpu time    2.4485: real time    2.4492
     EDDAV:  cpu time   58.8623: real time   59.5174
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1257
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7597: real time   62.4180

 eigenvalue-minimisations  :  1648
 total energy-change (2. order) :-0.1149437E-04  (-0.1209436E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9934005 magnetization       0.8758614

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.20646358
  -exchange      EXHF   =      2655.99677982
  -V(xc)+E(xc)   XCENC  =      3211.55306712
  PAW double counting   =    103010.32323429  -102061.19710260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.59396757
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96125272 eV

  energy without entropy =    -1171.96125272  energy(sigma->0) =    -1171.96125272
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  24)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3223
    SETDIJ:  cpu time    2.4390: real time    2.4479
     EDDAV:  cpu time   58.5949: real time   59.1764
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1259: real time    0.1265
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.4819: real time   62.0757

 eigenvalue-minimisations  :  1576
 total energy-change (2. order) :-0.1005227E-04  (-0.1068965E-05)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9934180 magnetization       0.8758613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.21103111
  -exchange      EXHF   =      2655.99715240
  -V(xc)+E(xc)   XCENC  =      3211.55321922
  PAW double counting   =    103010.34989118  -102061.22377410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.58992016
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96126277 eV

  energy without entropy =    -1171.96126277  energy(sigma->0) =    -1171.96126277
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      3(  25)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3200
    SETDIJ:  cpu time    2.4465: real time    2.4566
     EDDAV:  cpu time   58.6565: real time   59.3863
       DOS:  cpu time    0.0010: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.4216: real time   62.1638

 eigenvalue-minimisations  :  1552
 total energy-change (2. order) :-0.8810064E-05  (-0.9570432E-06)
 number of electron     851.9999666 magnetization       3.9999996
 augmentation part      163.9934180 magnetization       0.8758613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58010.65392309
  -Hartree energ DENC   =    -25962.21541043
  -exchange      EXHF   =      2655.99750571
  -V(xc)+E(xc)   XCENC  =      3211.55336644
  PAW double counting   =    103010.37237751  -102061.24629577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.58601483
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.96127158 eV

  energy without entropy =    -1171.96127158  energy(sigma->0) =    -1171.96127158
  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 -72.0892       2 -72.0910       3 -72.6687       4 -72.5611       5 -72.5158
       6 -72.6681       7 -72.5151       8 -72.5612       9 -72.1028      10 -72.1007
      11 -72.3723      12 -72.5526      13 -72.5817      14 -72.5145      15 -72.5820
      16 -72.5519      17 -72.5143      18 -72.3997      19 -72.4172      20 -72.4927
      21 -72.5627      22 -72.5623      23 -72.5269      24 -72.4173      25 -72.3987
      26 -72.4924      27 -72.6740      28 -72.5307      29 -72.5005      30 -72.6935
      31 -72.5480      32 -72.5484      33 -72.6729      34 -72.4998      35 -72.5307
      36 -64.9876      37 -64.0675      38 -64.0681      39 -64.2970      40 -64.2197
      41 -64.1908      42 -64.2967      43 -64.1904      44 -64.2195      45 -63.5312
      46 -63.5241      47 -63.7837      48 -64.4263      49 -64.5150      50 -64.2027
      51 -64.5145      52 -64.4258      53 -64.2021      54 -65.5424      55 -64.1183
      56 -64.1190      57 -64.5824      58 -64.2099      59 -64.1813      60 -64.5827
      61 -64.1807      62 -64.2102      63 -65.4818      64 -64.1978      65 -64.1059
      66 -64.2867      67 -64.2213      68 -64.2219      69 -65.4753      70 -64.1049
      71 -64.1988      72 -64.2140      73 -64.2570      74 -64.1859      75 -64.2839
      76 -64.2835      77 -64.2116      78 -64.2564      79 -64.2131      80 -64.1854
      81 -64.0817      82 -64.1659      83 -64.1514      84 -64.2472      85 -64.2090
      86 -64.2092      87 -64.0803      88 -64.1507      89 -64.1658      90 -64.0411
      91 -64.0824      92 -64.1399      93 -64.2320      94 -64.2314      95 -64.1770
      96 -64.0833      97 -64.0400      98 -64.1399      99 -63.8899     100 -63.8883
     101 -64.1017     102 -64.1983     103 -64.2115     104 -64.1699     105 -64.2117
     106 -64.1975     107 -64.1697
 
 
 
 E-fermi :   2.7985     XC(G=0):  -8.7501     alpha+bet :-12.3988

 Fermi energy:         2.7985081534

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6560      1.00000
      2     -58.6283      1.00000
      3     -58.6266      1.00000
      4     -58.6092      1.00000
      5     -58.6083      1.00000
      6     -58.5459      1.00000
      7     -58.5456      1.00000
      8     -58.5263      1.00000
      9     -58.5251      1.00000
     10     -58.5241      1.00000
     11     -58.5232      1.00000
     12     -58.5094      1.00000
     13     -58.5082      1.00000
     14     -58.5052      1.00000
     15     -58.5029      1.00000
     16     -58.4894      1.00000
     17     -58.4884      1.00000
     18     -58.4882      1.00000
     19     -58.4807      1.00000
     20     -58.4788      1.00000
     21     -58.4674      1.00000
     22     -58.4636      1.00000
     23     -58.4595      1.00000
     24     -58.4589      1.00000
     25     -58.4436      1.00000
     26     -58.4421      1.00000
     27     -58.3757      1.00000
     28     -58.3756      1.00000
     29     -58.3580      1.00000
     30     -58.3570      1.00000
     31     -58.3310      1.00000
     32     -58.0657      1.00000
     33     -58.0639      1.00000
     34     -58.0438      1.00000
     35     -58.0418      1.00000
     36     -33.4535      1.00000
     37     -33.4497      1.00000
     38     -33.4149      1.00000
     39     -33.3756      1.00000
     40     -33.3550      1.00000
     41     -33.3414      1.00000
     42     -33.3392      1.00000
     43     -33.3241      1.00000
     44     -33.3111      1.00000
     45     -33.3018      1.00000
     46     -33.3012      1.00000
     47     -33.2936      1.00000
     48     -33.2883      1.00000
     49     -33.2770      1.00000
     50     -33.2692      1.00000
     51     -33.2664      1.00000
     52     -33.2552      1.00000
     53     -33.2530      1.00000
     54     -33.2485      1.00000
     55     -33.2435      1.00000
     56     -33.2415      1.00000
     57     -33.2301      1.00000
     58     -33.2169      1.00000
     59     -33.2153      1.00000
     60     -33.2083      1.00000
     61     -33.2037      1.00000
     62     -33.1985      1.00000
     63     -33.1961      1.00000
     64     -33.1894      1.00000
     65     -33.1884      1.00000
     66     -33.1786      1.00000
     67     -33.1781      1.00000
     68     -33.1708      1.00000
     69     -33.1658      1.00000
     70     -33.1618      1.00000
     71     -33.1522      1.00000
     72     -33.1411      1.00000
     73     -33.1409      1.00000
     74     -33.1369      1.00000
     75     -33.1324      1.00000
     76     -33.1299      1.00000
     77     -33.1295      1.00000
     78     -33.1233      1.00000
     79     -33.1230      1.00000
     80     -33.1155      1.00000
     81     -33.1114      1.00000
     82     -33.1092      1.00000
     83     -33.1084      1.00000
     84     -33.0987      1.00000
     85     -33.0961      1.00000
     86     -33.0953      1.00000
     87     -33.0893      1.00000
     88     -33.0820      1.00000
     89     -33.0790      1.00000
     90     -33.0750      1.00000
     91     -33.0611      1.00000
     92     -33.0493      1.00000
     93     -33.0491      1.00000
     94     -33.0426      1.00000
     95     -33.0423      1.00000
     96     -33.0359      1.00000
     97     -33.0313      1.00000
     98     -33.0275      1.00000
     99     -33.0226      1.00000
    100     -33.0214      1.00000
    101     -33.0168      1.00000
    102     -33.0089      1.00000
    103     -33.0055      1.00000
    104     -33.0051      1.00000
    105     -32.9990      1.00000
    106     -32.9878      1.00000
    107     -32.9827      1.00000
    108     -32.9809      1.00000
    109     -32.9689      1.00000
    110     -32.9681      1.00000
    111     -32.9613      1.00000
    112     -32.9595      1.00000
    113     -32.9538      1.00000
    114     -32.9528      1.00000
    115     -32.9466      1.00000
    116     -32.9448      1.00000
    117     -32.9400      1.00000
    118     -32.9396      1.00000
    119     -32.9268      1.00000
    120     -32.9218      1.00000
    121     -32.9182      1.00000
    122     -32.9175      1.00000
    123     -32.9135      1.00000
    124     -32.9121      1.00000
    125     -32.9064      1.00000
    126     -32.8901      1.00000
    127     -32.8883      1.00000
    128     -32.8778      1.00000
    129     -32.8248      1.00000
    130     -32.7842      1.00000
    131     -32.6915      1.00000
    132     -32.6893      1.00000
    133     -32.6685      1.00000
    134     -32.6442      1.00000
    135     -32.6409      1.00000
    136     -32.6379      1.00000
    137     -32.6291      1.00000
    138     -32.6261      1.00000
    139     -32.5230      1.00000
    140     -32.5106      1.00000
    141     -17.7109      1.00000
    142     -17.3432      1.00000
    143     -17.2067      1.00000
    144     -17.0826      1.00000
    145     -16.9470      1.00000
    146     -16.8442      1.00000
    147     -16.8096      1.00000
    148     -16.7950      1.00000
    149     -16.6859      1.00000
    150     -16.6571      1.00000
    151     -16.6234      1.00000
    152     -16.5706      1.00000
    153     -16.5413      1.00000
    154     -16.5006      1.00000
    155     -16.3609      1.00000
    156     -16.2874      1.00000
    157     -16.2701      1.00000
    158     -16.2642      1.00000
    159     -16.1579      1.00000
    160     -16.1271      1.00000
    161     -16.0983      1.00000
    162     -16.0741      1.00000
    163     -16.0609      1.00000
    164     -16.0312      1.00000
    165     -16.0240      1.00000
    166     -15.9976      1.00000
    167     -15.9712      1.00000
    168     -15.9563      1.00000
    169     -15.9471      1.00000
    170     -15.9314      1.00000
    171     -15.9243      1.00000
    172     -15.9173      1.00000
    173     -15.9146      1.00000
    174     -15.9018      1.00000
    175     -15.8735      1.00000
    176     -15.8650      1.00000
    177     -15.8579      1.00000
    178     -15.8563      1.00000
    179     -15.8438      1.00000
    180     -15.8177      1.00000
    181     -15.7802      1.00000
    182     -15.7761      1.00000
    183     -15.7575      1.00000
    184     -15.7177      1.00000
    185     -15.7128      1.00000
    186     -15.6646      1.00000
    187     -15.6522      1.00000
    188     -15.6495      1.00000
    189     -15.6474      1.00000
    190     -15.6417      1.00000
    191     -15.6171      1.00000
    192     -15.6125      1.00000
    193     -15.5989      1.00000
    194     -15.5859      1.00000
    195     -15.5539      1.00000
    196     -15.5470      1.00000
    197     -15.5281      1.00000
    198     -15.5203      1.00000
    199     -15.5190      1.00000
    200     -15.5138      1.00000
    201     -15.4910      1.00000
    202     -15.4802      1.00000
    203     -15.4709      1.00000
    204     -15.4489      1.00000
    205     -15.4343      1.00000
    206     -15.3818      1.00000
    207     -15.3802      1.00000
    208     -15.3658      1.00000
    209     -15.3564      1.00000
    210     -15.3164      1.00000
    211     -14.8852      1.00000
    212     -14.8183      1.00000
    213      -3.3214      1.00000
    214      -3.2200      1.00000
    215      -3.0971      1.00000
    216      -3.0860      1.00000
    217      -3.0747      1.00000
    218      -3.0678      1.00000
    219      -3.0416      1.00000
    220      -3.0294      1.00000
    221      -2.9942      1.00000
    222      -2.9789      1.00000
    223      -2.9590      1.00000
    224      -2.9533      1.00000
    225      -2.9421      1.00000
    226      -2.9372      1.00000
    227      -2.9175      1.00000
    228      -2.9087      1.00000
    229      -2.8572      1.00000
    230      -2.8505      1.00000
    231      -2.8279      1.00000
    232      -2.7833      1.00000
    233      -2.7554      1.00000
    234      -2.7130      1.00000
    235      -2.6043      1.00000
    236      -2.5987      1.00000
    237      -2.5696      1.00000
    238      -2.5171      1.00000
    239      -2.4731      1.00000
    240      -2.4649      1.00000
    241      -2.4348      1.00000
    242      -2.4132      1.00000
    243      -2.3002      1.00000
    244      -2.2964      1.00000
    245      -2.1965      1.00000
    246      -2.1372      1.00000
    247      -2.0923      1.00000
    248      -2.0849      1.00000
    249      -2.0793      1.00000
    250      -2.0162      1.00000
    251      -2.0100      1.00000
    252      -2.0003      1.00000
    253      -1.9805      1.00000
    254      -1.9779      1.00000
    255      -1.9719      1.00000
    256      -1.9553      1.00000
    257      -1.9320      1.00000
    258      -1.9188      1.00000
    259      -1.9059      1.00000
    260      -1.8954      1.00000
    261      -1.8789      1.00000
    262      -1.8785      1.00000
    263      -1.8543      1.00000
    264      -1.8500      1.00000
    265      -1.8379      1.00000
    266      -1.8208      1.00000
    267      -1.8202      1.00000
    268      -1.8042      1.00000
    269      -1.7874      1.00000
    270      -1.7843      1.00000
    271      -1.7353      1.00000
    272      -1.7154      1.00000
    273      -1.6936      1.00000
    274      -1.6818      1.00000
    275      -1.6198      1.00000
    276      -1.5974      1.00000
    277      -1.5129      1.00000
    278      -1.4904      1.00000
    279      -1.4611      1.00000
    280      -1.4596      1.00000
    281      -1.4574      1.00000
    282      -1.4562      1.00000
    283      -1.3980      1.00000
    284      -1.3711      1.00000
    285      -1.3702      1.00000
    286      -1.3359      1.00000
    287      -1.3291      1.00000
    288      -1.2921      1.00000
    289      -1.2711      1.00000
    290      -1.2564      1.00000
    291      -1.2412      1.00000
    292      -1.2274      1.00000
    293      -1.2018      1.00000
    294      -1.1953      1.00000
    295      -1.1894      1.00000
    296      -1.1783      1.00000
    297      -1.1625      1.00000
    298      -1.1605      1.00000
    299      -1.1473      1.00000
    300      -1.1457      1.00000
    301      -1.1442      1.00000
    302      -1.1415      1.00000
    303      -1.1319      1.00000
    304      -1.1139      1.00000
    305      -1.0995      1.00000
    306      -1.0976      1.00000
    307      -1.0909      1.00000
    308      -1.0903      1.00000
    309      -1.0705      1.00000
    310      -1.0616      1.00000
    311      -1.0550      1.00000
    312      -1.0444      1.00000
    313      -1.0373      1.00000
    314      -1.0197      1.00000
    315      -1.0122      1.00000
    316      -1.0023      1.00000
    317      -0.9943      1.00000
    318      -0.9562      1.00000
    319      -0.9316      1.00000
    320      -0.8699      1.00000
    321      -0.8465      1.00000
    322      -0.8111      1.00000
    323      -0.7582      1.00000
    324      -0.7473      1.00000
    325      -0.7009      1.00000
    326      -0.6892      1.00000
    327      -0.6780      1.00000
    328      -0.5647      1.00000
    329      -0.5077      1.00000
    330      -0.5027      1.00000
    331      -0.2804      1.00000
    332      -0.2680      1.00000
    333      -0.2385      1.00000
    334      -0.2289      1.00000
    335      -0.1785      1.00000
    336      -0.1777      1.00000
    337      -0.1587      1.00000
    338      -0.1501      1.00000
    339      -0.1422      1.00000
    340      -0.1394      1.00000
    341      -0.1088      1.00000
    342      -0.1025      1.00000
    343      -0.0924      1.00000
    344      -0.0893      1.00000
    345      -0.0611      1.00000
    346      -0.0286      1.00000
    347      -0.0132      1.00000
    348       0.0345      1.00000
    349       0.0749      1.00000
    350       0.1395      1.00000
    351       0.1448      1.00000
    352       0.3481      1.00000
    353       0.3684      1.00000
    354       0.3921      1.00000
    355       0.4161      1.00000
    356       0.4195      1.00000
    357       0.4254      1.00000
    358       0.4347      1.00000
    359       0.4384      1.00000
    360       0.4505      1.00000
    361       0.4635      1.00000
    362       0.5057      1.00000
    363       0.5093      1.00000
    364       0.5154      1.00000
    365       0.5324      1.00000
    366       0.5365      1.00000
    367       0.5763      1.00000
    368       0.6074      1.00000
    369       0.6223      1.00000
    370       0.6266      1.00000
    371       0.6418      1.00000
    372       0.7087      1.00000
    373       0.7109      1.00000
    374       0.7229      1.00000
    375       0.7387      1.00000
    376       0.8144      1.00000
    377       0.8809      1.00000
    378       0.9226      1.00000
    379       1.0039      1.00000
    380       1.0514      1.00000
    381       1.0552      1.00000
    382       1.0694      1.00000
    383       1.1378      1.00000
    384       1.1485      1.00000
    385       1.1537      1.00000
    386       1.1659      1.00000
    387       1.1974      1.00000
    388       1.2138      1.00000
    389       1.2364      1.00000
    390       1.2718      1.00000
    391       1.2739      1.00000
    392       1.2860      1.00000
    393       1.2947      1.00000
    394       1.2968      1.00000
    395       1.3048      1.00000
    396       1.3167      1.00000
    397       1.3342      1.00000
    398       1.3493      1.00000
    399       1.3567      1.00000
    400       1.3856      1.00000
    401       1.3958      1.00000
    402       1.4183      1.00000
    403       1.4221      1.00000
    404       1.4430      1.00000
    405       1.4555      1.00000
    406       1.4729      1.00000
    407       1.4806      1.00000
    408       1.4883      1.00000
    409       1.5129      1.00000
    410       1.5592      1.00000
    411       1.6510      1.00000
    412       1.7382      1.00000
    413       1.7515      1.00000
    414       1.7680      1.00000
    415       1.8256      1.00000
    416       1.8352      1.00000
    417       1.8994      1.00000
    418       1.9000      1.00000
    419       1.9158      1.00000
    420       1.9393      1.00000
    421       1.9563      1.00000
    422       1.9694      1.00000
    423       2.0286      1.00000
    424       2.0505      1.00000
    425       2.0712      1.00000
    426       2.0866      1.00000
    427       2.1102      1.00000
    428       2.1294      1.00000
    429       5.8922      0.00000
    430       6.2423      0.00000
    431       6.3361      0.00000
    432       6.6925      0.00000
    433       6.8062      0.00000
    434       6.8228      0.00000
    435       6.8318      0.00000
    436       6.8567      0.00000
    437       6.8627      0.00000
    438       6.8676      0.00000
    439       6.8790      0.00000
    440       6.9025      0.00000
    441       7.0021      0.00000
    442       7.0060      0.00000
    443       7.0137      0.00000
    444       7.0159      0.00000
    445       7.0270      0.00000
    446       7.0346      0.00000
    447       7.0507      0.00000
    448       7.0518      0.00000
    449       7.0724      0.00000
    450       7.0835      0.00000
    451       7.0901      0.00000
    452       7.0966      0.00000
    453       7.1018      0.00000
    454       7.1164      0.00000
    455       7.1644      0.00000
    456       7.2079      0.00000
    457       7.2192      0.00000
    458       7.2215      0.00000
    459       7.2294      0.00000
    460       7.2435      0.00000
    461       7.2464      0.00000
    462       7.2559      0.00000
    463       7.2616      0.00000
    464       7.2887      0.00000
    465       7.2968      0.00000
    466       7.2999      0.00000
    467       7.3134      0.00000
    468       7.3564      0.00000
    469       7.3666      0.00000
    470       7.3905      0.00000
    471       7.4048      0.00000
    472       7.4084      0.00000
    473       7.4174      0.00000
    474       7.4258      0.00000
    475       7.4361      0.00000
    476       7.4543      0.00000
    477       7.4557      0.00000
    478       7.4662      0.00000
    479       7.4762      0.00000
    480       7.4796      0.00000
    481       7.4834      0.00000
    482       7.5073      0.00000
    483       7.5213      0.00000
    484       7.5306      0.00000
    485       7.5622      0.00000
    486       7.5742      0.00000
    487       7.5759      0.00000
    488       7.6115      0.00000
    489       7.6617      0.00000
    490       7.6738      0.00000
    491       7.6803      0.00000
    492       7.7315      0.00000
    493       7.7427      0.00000
    494       7.7462      0.00000
    495       7.7566      0.00000
    496       7.7890      0.00000
    497       7.8509      0.00000
    498       7.8562      0.00000
    499       7.8657      0.00000
    500       7.8815      0.00000
    501       7.8884      0.00000
    502       7.9355      0.00000
    503       7.9739      0.00000
    504       7.9933      0.00000
    505       7.9952      0.00000
    506       8.0428      0.00000
    507       8.0680      0.00000
    508       8.0839      0.00000
    509       8.1619      0.00000
    510       8.2224      0.00000
    511       8.2360      0.00000
    512       8.2586      0.00000
    513       8.2613      0.00000
    514       8.2736      0.00000
    515       8.3231      0.00000
    516       8.3777      0.00000
    517       8.3789      0.00000
    518       8.3939      0.00000
    519       8.4049      0.00000
    520       8.4088      0.00000
    521       8.4104      0.00000
    522       8.4505      0.00000
    523       8.4595      0.00000
    524       8.4642      0.00000
    525       8.4799      0.00000
    526       8.5011      0.00000
    527       8.5144      0.00000
    528       8.5476      0.00000
    529       8.5934      0.00000
    530       8.6474      0.00000
    531       8.6598      0.00000
    532       8.6920      0.00000
    533       8.7009      0.00000
    534       8.7694      0.00000
    535       8.8148      0.00000
    536       8.8863      0.00000
    537       9.0315      0.00000
    538       9.0574      0.00000
    539       9.0783      0.00000
    540       9.1170      0.00000
    541       9.1330      0.00000
    542       9.1757      0.00000
    543       9.1797      0.00000
    544       9.2179      0.00000
    545       9.2447      0.00000
    546       9.5390      0.00000
    547       9.6260      0.00000
    548       9.6661      0.00000
    549       9.7229      0.00000
    550       9.7265      0.00000
    551       9.7421      0.00000
    552       9.7676      0.00000
    553       9.7928      0.00000
    554       9.8117      0.00000
    555       9.8184      0.00000
    556       9.8235      0.00000
    557       9.8353      0.00000
    558       9.8981      0.00000
    559       9.9024      0.00000
    560       9.9362      0.00000
    561       9.9842      0.00000
    562       9.9958      0.00000
    563      10.0226      0.00000
    564      10.0345      0.00000
    565      10.0581      0.00000
    566      10.0604      0.00000
    567      10.0826      0.00000
    568      10.1093      0.00000
 Fermi energy:         2.7985081534

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6854      1.00000
      2     -58.6828      1.00000
      3     -58.6678      1.00000
      4     -58.6616      1.00000
      5     -58.6503      1.00000
      6     -58.5491      1.00000
      7     -58.5488      1.00000
      8     -58.5293      1.00000
      9     -58.5282      1.00000
     10     -58.5273      1.00000
     11     -58.5268      1.00000
     12     -58.5123      1.00000
     13     -58.5111      1.00000
     14     -58.5074      1.00000
     15     -58.5049      1.00000
     16     -58.4913      1.00000
     17     -58.4907      1.00000
     18     -58.4893      1.00000
     19     -58.4840      1.00000
     20     -58.4828      1.00000
     21     -58.4700      1.00000
     22     -58.4652      1.00000
     23     -58.4619      1.00000
     24     -58.4613      1.00000
     25     -58.4449      1.00000
     26     -58.4432      1.00000
     27     -58.3801      1.00000
     28     -58.3800      1.00000
     29     -58.3622      1.00000
     30     -58.3611      1.00000
     31     -58.3344      1.00000
     32     -58.1027      1.00000
     33     -58.1005      1.00000
     34     -58.0653      1.00000
     35     -58.0632      1.00000
     36     -33.4934      1.00000
     37     -33.4895      1.00000
     38     -33.4395      1.00000
     39     -33.3915      1.00000
     40     -33.3777      1.00000
     41     -33.3771      1.00000
     42     -33.3440      1.00000
     43     -33.3311      1.00000
     44     -33.3272      1.00000
     45     -33.3258      1.00000
     46     -33.3054      1.00000
     47     -33.3042      1.00000
     48     -33.3026      1.00000
     49     -33.3003      1.00000
     50     -33.2939      1.00000
     51     -33.2906      1.00000
     52     -33.2810      1.00000
     53     -33.2747      1.00000
     54     -33.2725      1.00000
     55     -33.2655      1.00000
     56     -33.2561      1.00000
     57     -33.2554      1.00000
     58     -33.2363      1.00000
     59     -33.2337      1.00000
     60     -33.2223      1.00000
     61     -33.2159      1.00000
     62     -33.2092      1.00000
     63     -33.2048      1.00000
     64     -33.2045      1.00000
     65     -33.2011      1.00000
     66     -33.1930      1.00000
     67     -33.1906      1.00000
     68     -33.1851      1.00000
     69     -33.1787      1.00000
     70     -33.1775      1.00000
     71     -33.1588      1.00000
     72     -33.1476      1.00000
     73     -33.1456      1.00000
     74     -33.1416      1.00000
     75     -33.1364      1.00000
     76     -33.1356      1.00000
     77     -33.1340      1.00000
     78     -33.1272      1.00000
     79     -33.1270      1.00000
     80     -33.1205      1.00000
     81     -33.1165      1.00000
     82     -33.1150      1.00000
     83     -33.1142      1.00000
     84     -33.1039      1.00000
     85     -33.1007      1.00000
     86     -33.1003      1.00000
     87     -33.0936      1.00000
     88     -33.0867      1.00000
     89     -33.0838      1.00000
     90     -33.0804      1.00000
     91     -33.0643      1.00000
     92     -33.0543      1.00000
     93     -33.0539      1.00000
     94     -33.0481      1.00000
     95     -33.0470      1.00000
     96     -33.0379      1.00000
     97     -33.0357      1.00000
     98     -33.0314      1.00000
     99     -33.0288      1.00000
    100     -33.0247      1.00000
    101     -33.0207      1.00000
    102     -33.0142      1.00000
    103     -33.0130      1.00000
    104     -33.0111      1.00000
    105     -33.0038      1.00000
    106     -32.9925      1.00000
    107     -32.9866      1.00000
    108     -32.9859      1.00000
    109     -32.9723      1.00000
    110     -32.9719      1.00000
    111     -32.9663      1.00000
    112     -32.9655      1.00000
    113     -32.9626      1.00000
    114     -32.9578      1.00000
    115     -32.9512      1.00000
    116     -32.9505      1.00000
    117     -32.9441      1.00000
    118     -32.9437      1.00000
    119     -32.9324      1.00000
    120     -32.9257      1.00000
    121     -32.9239      1.00000
    122     -32.9213      1.00000
    123     -32.9171      1.00000
    124     -32.9167      1.00000
    125     -32.9090      1.00000
    126     -32.8943      1.00000
    127     -32.8923      1.00000
    128     -32.8815      1.00000
    129     -32.8557      1.00000
    130     -32.8176      1.00000
    131     -32.7089      1.00000
    132     -32.7074      1.00000
    133     -32.7042      1.00000
    134     -32.6857      1.00000
    135     -32.6785      1.00000
    136     -32.6751      1.00000
    137     -32.6380      1.00000
    138     -32.6363      1.00000
    139     -32.5573      1.00000
    140     -32.5419      1.00000
    141     -17.2219      1.00000
    142     -16.8710      1.00000
    143     -16.8493      1.00000
    144     -16.7945      1.00000
    145     -16.7335      1.00000
    146     -16.6661      1.00000
    147     -16.5958      1.00000
    148     -16.5919      1.00000
    149     -16.5625      1.00000
    150     -16.5297      1.00000
    151     -16.3456      1.00000
    152     -16.3299      1.00000
    153     -16.3206      1.00000
    154     -16.2370      1.00000
    155     -16.1660      1.00000
    156     -16.1079      1.00000
    157     -16.0837      1.00000
    158     -16.0518      1.00000
    159     -16.0302      1.00000
    160     -16.0056      1.00000
    161     -15.9978      1.00000
    162     -15.9885      1.00000
    163     -15.9695      1.00000
    164     -15.9501      1.00000
    165     -15.9353      1.00000
    166     -15.9301      1.00000
    167     -15.9219      1.00000
    168     -15.9092      1.00000
    169     -15.9010      1.00000
    170     -15.8910      1.00000
    171     -15.8865      1.00000
    172     -15.8506      1.00000
    173     -15.8502      1.00000
    174     -15.8426      1.00000
    175     -15.8383      1.00000
    176     -15.7958      1.00000
    177     -15.7883      1.00000
    178     -15.7513      1.00000
    179     -15.7420      1.00000
    180     -15.7317      1.00000
    181     -15.6800      1.00000
    182     -15.6651      1.00000
    183     -15.6448      1.00000
    184     -15.6379      1.00000
    185     -15.6263      1.00000
    186     -15.6215      1.00000
    187     -15.6193      1.00000
    188     -15.5996      1.00000
    189     -15.5968      1.00000
    190     -15.5892      1.00000
    191     -15.5430      1.00000
    192     -15.5330      1.00000
    193     -15.5269      1.00000
    194     -15.5216      1.00000
    195     -15.5088      1.00000
    196     -15.5054      1.00000
    197     -15.4991      1.00000
    198     -15.4640      1.00000
    199     -15.4607      1.00000
    200     -15.4355      1.00000
    201     -15.4164      1.00000
    202     -15.4062      1.00000
    203     -15.3849      1.00000
    204     -15.3599      1.00000
    205     -15.3254      1.00000
    206     -15.3132      1.00000
    207     -15.3044      1.00000
    208     -15.2820      1.00000
    209     -15.0018      1.00000
    210     -14.7373      1.00000
    211     -14.3854      1.00000
    212     -14.2357      1.00000
    213      -3.1000      1.00000
    214      -3.0829      1.00000
    215      -3.0665      1.00000
    216      -3.0626      1.00000
    217      -3.0331      1.00000
    218      -3.0328      1.00000
    219      -2.9880      1.00000
    220      -2.9696      1.00000
    221      -2.9619      1.00000
    222      -2.9474      1.00000
    223      -2.9430      1.00000
    224      -2.9291      1.00000
    225      -2.9125      1.00000
    226      -2.8883      1.00000
    227      -2.8856      1.00000
    228      -2.8638      1.00000
    229      -2.8440      1.00000
    230      -2.8302      1.00000
    231      -2.7640      1.00000
    232      -2.7413      1.00000
    233      -2.7405      1.00000
    234      -2.6975      1.00000
    235      -2.4580      1.00000
    236      -2.4281      1.00000
    237      -2.4065      1.00000
    238      -2.3965      1.00000
    239      -2.3716      1.00000
    240      -2.2981      1.00000
    241      -2.2772      1.00000
    242      -2.2159      1.00000
    243      -2.1834      1.00000
    244      -2.1468      1.00000
    245      -2.0819      1.00000
    246      -2.0650      1.00000
    247      -1.9981      1.00000
    248      -1.9884      1.00000
    249      -1.9787      1.00000
    250      -1.9735      1.00000
    251      -1.9665      1.00000
    252      -1.9486      1.00000
    253      -1.9262      1.00000
    254      -1.9150      1.00000
    255      -1.9032      1.00000
    256      -1.8928      1.00000
    257      -1.8809      1.00000
    258      -1.8740      1.00000
    259      -1.8686      1.00000
    260      -1.8257      1.00000
    261      -1.8125      1.00000
    262      -1.7805      1.00000
    263      -1.7729      1.00000
    264      -1.7619      1.00000
    265      -1.7374      1.00000
    266      -1.7365      1.00000
    267      -1.7083      1.00000
    268      -1.6933      1.00000
    269      -1.6839      1.00000
    270      -1.6477      1.00000
    271      -1.6316      1.00000
    272      -1.6236      1.00000
    273      -1.6182      1.00000
    274      -1.5912      1.00000
    275      -1.4444      1.00000
    276      -1.4427      1.00000
    277      -1.4122      1.00000
    278      -1.4012      1.00000
    279      -1.3622      1.00000
    280      -1.3263      1.00000
    281      -1.3241      1.00000
    282      -1.2978      1.00000
    283      -1.2860      1.00000
    284      -1.2587      1.00000
    285      -1.2513      1.00000
    286      -1.2472      1.00000
    287      -1.2389      1.00000
    288      -1.2158      1.00000
    289      -1.2043      1.00000
    290      -1.1830      1.00000
    291      -1.1787      1.00000
    292      -1.1581      1.00000
    293      -1.1453      1.00000
    294      -1.1362      1.00000
    295      -1.1350      1.00000
    296      -1.1345      1.00000
    297      -1.1289      1.00000
    298      -1.1248      1.00000
    299      -1.1020      1.00000
    300      -1.0984      1.00000
    301      -1.0875      1.00000
    302      -1.0867      1.00000
    303      -1.0813      1.00000
    304      -1.0793      1.00000
    305      -1.0612      1.00000
    306      -1.0495      1.00000
    307      -1.0476      1.00000
    308      -1.0094      1.00000
    309      -0.9990      1.00000
    310      -0.9969      1.00000
    311      -0.9955      1.00000
    312      -0.9822      1.00000
    313      -0.9686      1.00000
    314      -0.9261      1.00000
    315      -0.9142      1.00000
    316      -0.8890      1.00000
    317      -0.8531      1.00000
    318      -0.8148      1.00000
    319      -0.7943      1.00000
    320      -0.7336      1.00000
    321      -0.7321      1.00000
    322      -0.6917      1.00000
    323      -0.6016      1.00000
    324      -0.5989      1.00000
    325      -0.4816      1.00000
    326      -0.4565      1.00000
    327      -0.2371      1.00000
    328      -0.2302      1.00000
    329      -0.1900      1.00000
    330      -0.1719      1.00000
    331      -0.1701      1.00000
    332      -0.1526      1.00000
    333      -0.1478      1.00000
    334      -0.1475      1.00000
    335      -0.1406      1.00000
    336      -0.0990      1.00000
    337      -0.0924      1.00000
    338      -0.0799      1.00000
    339      -0.0712      1.00000
    340      -0.0658      1.00000
    341      -0.0366      1.00000
    342      -0.0039      1.00000
    343       0.0404      1.00000
    344       0.0617      1.00000
    345       0.1106      1.00000
    346       0.1455      1.00000
    347       0.2147      1.00000
    348       0.3938      1.00000
    349       0.4094      1.00000
    350       0.4184      1.00000
    351       0.4459      1.00000
    352       0.4570      1.00000
    353       0.4698      1.00000
    354       0.4819      1.00000
    355       0.4838      1.00000
    356       0.5022      1.00000
    357       0.5202      1.00000
    358       0.5240      1.00000
    359       0.5312      1.00000
    360       0.5589      1.00000
    361       0.5764      1.00000
    362       0.5925      1.00000
    363       0.6327      1.00000
    364       0.6401      1.00000
    365       0.6655      1.00000
    366       0.6720      1.00000
    367       0.6968      1.00000
    368       0.7353      1.00000
    369       0.7484      1.00000
    370       0.8152      1.00000
    371       0.8387      1.00000
    372       0.8571      1.00000
    373       0.8703      1.00000
    374       0.9951      1.00000
    375       1.0166      1.00000
    376       1.1231      1.00000
    377       1.1395      1.00000
    378       1.1568      1.00000
    379       1.1640      1.00000
    380       1.1728      1.00000
    381       1.1903      1.00000
    382       1.2252      1.00000
    383       1.2262      1.00000
    384       1.2710      1.00000
    385       1.2744      1.00000
    386       1.2892      1.00000
    387       1.2941      1.00000
    388       1.3155      1.00000
    389       1.3388      1.00000
    390       1.3427      1.00000
    391       1.3446      1.00000
    392       1.3531      1.00000
    393       1.3605      1.00000
    394       1.3612      1.00000
    395       1.3644      1.00000
    396       1.4078      1.00000
    397       1.4497      1.00000
    398       1.4562      1.00000
    399       1.4602      1.00000
    400       1.4761      1.00000
    401       1.5047      1.00000
    402       1.5527      1.00000
    403       1.5648      1.00000
    404       1.5657      1.00000
    405       1.6073      1.00000
    406       1.6147      1.00000
    407       1.7063      1.00000
    408       1.8350      1.00000
    409       1.8725      1.00000
    410       1.8807      1.00000
    411       1.8969      1.00000
    412       1.9141      1.00000
    413       1.9319      1.00000
    414       1.9536      1.00000
    415       1.9816      1.00000
    416       2.0509      1.00000
    417       2.0642      1.00000
    418       2.0720      1.00000
    419       2.0897      1.00000
    420       2.1027      1.00000
    421       2.1424      1.00000
    422       2.2034      1.00000
    423       2.3892      1.00000
    424       2.5620      1.00000
    425       3.5728      0.00000
    426       3.5900      0.00000
    427       4.3613      0.00000
    428       4.8244      0.00000
    429       5.8841      0.00000
    430       6.2246      0.00000
    431       6.3352      0.00000
    432       6.6715      0.00000
    433       6.7871      0.00000
    434       6.8121      0.00000
    435       6.8211      0.00000
    436       6.8599      0.00000
    437       6.8656      0.00000
    438       6.8707      0.00000
    439       6.8815      0.00000
    440       6.9009      0.00000
    441       6.9868      0.00000
    442       6.9879      0.00000
    443       7.0071      0.00000
    444       7.0161      0.00000
    445       7.0317      0.00000
    446       7.0359      0.00000
    447       7.0411      0.00000
    448       7.0695      0.00000
    449       7.0767      0.00000
    450       7.1000      0.00000
    451       7.1009      0.00000
    452       7.1155      0.00000
    453       7.1158      0.00000
    454       7.1418      0.00000
    455       7.2097      0.00000
    456       7.2121      0.00000
    457       7.2174      0.00000
    458       7.2278      0.00000
    459       7.2376      0.00000
    460       7.2526      0.00000
    461       7.2544      0.00000
    462       7.2563      0.00000
    463       7.2899      0.00000
    464       7.2950      0.00000
    465       7.2979      0.00000
    466       7.3127      0.00000
    467       7.3150      0.00000
    468       7.3594      0.00000
    469       7.3619      0.00000
    470       7.3860      0.00000
    471       7.4036      0.00000
    472       7.4152      0.00000
    473       7.4230      0.00000
    474       7.4529      0.00000
    475       7.4592      0.00000
    476       7.4604      0.00000
    477       7.4715      0.00000
    478       7.4775      0.00000
    479       7.5010      0.00000
    480       7.5028      0.00000
    481       7.5129      0.00000
    482       7.5178      0.00000
    483       7.5278      0.00000
    484       7.5375      0.00000
    485       7.5488      0.00000
    486       7.5785      0.00000
    487       7.5798      0.00000
    488       7.6528      0.00000
    489       7.6608      0.00000
    490       7.6796      0.00000
    491       7.7371      0.00000
    492       7.7419      0.00000
    493       7.7495      0.00000
    494       7.7931      0.00000
    495       7.8069      0.00000
    496       7.8395      0.00000
    497       7.8517      0.00000
    498       7.8653      0.00000
    499       7.8821      0.00000
    500       7.9001      0.00000
    501       7.9125      0.00000
    502       7.9910      0.00000
    503       8.0064      0.00000
    504       8.0189      0.00000
    505       8.0494      0.00000
    506       8.0937      0.00000
    507       8.1064      0.00000
    508       8.1250      0.00000
    509       8.1703      0.00000
    510       8.2329      0.00000
    511       8.2624      0.00000
    512       8.2634      0.00000
    513       8.2740      0.00000
    514       8.3244      0.00000
    515       8.3404      0.00000
    516       8.3828      0.00000
    517       8.3962      0.00000
    518       8.4058      0.00000
    519       8.4081      0.00000
    520       8.4102      0.00000
    521       8.4135      0.00000
    522       8.4567      0.00000
    523       8.4609      0.00000
    524       8.4745      0.00000
    525       8.4832      0.00000
    526       8.5100      0.00000
    527       8.5528      0.00000
    528       8.6111      0.00000
    529       8.6119      0.00000
    530       8.6548      0.00000
    531       8.6660      0.00000
    532       8.7096      0.00000
    533       8.7263      0.00000
    534       8.7734      0.00000
    535       8.8369      0.00000
    536       8.9020      0.00000
    537       9.0298      0.00000
    538       9.0543      0.00000
    539       9.1000      0.00000
    540       9.1173      0.00000
    541       9.1437      0.00000
    542       9.1754      0.00000
    543       9.1895      0.00000
    544       9.2441      0.00000
    545       9.2447      0.00000
    546       9.5724      0.00000
    547       9.6280      0.00000
    548       9.7004      0.00000
    549       9.7234      0.00000
    550       9.7366      0.00000
    551       9.7469      0.00000
    552       9.7732      0.00000
    553       9.7985      0.00000
    554       9.8152      0.00000
    555       9.8185      0.00000
    556       9.8276      0.00000
    557       9.8449      0.00000
    558       9.8982      0.00000
    559       9.9046      0.00000
    560       9.9425      0.00000
    561      10.0021      0.00000
    562      10.0125      0.00000
    563      10.0391      0.00000
    564      10.0456      0.00000
    565      10.0569      0.00000
    566      10.0716      0.00000
    567      10.0898      0.00000
    568      10.1092      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
 -4.776 -19.182   0.003   0.005  -0.002  -0.003  -0.004   0.002
-19.182   7.154   0.000  -0.000  -0.001   0.000   0.001  -0.000
  0.003   0.000 -23.083   0.016  -0.001   7.501  -0.011   0.001
  0.005  -0.000   0.016 -23.147   0.000  -0.011   7.544  -0.000
 -0.002  -0.001  -0.001   0.000 -23.154   0.001  -0.000   7.550
 -0.003   0.000   7.501  -0.011   0.001   6.404   0.005  -0.000
 -0.004   0.001  -0.011   7.544  -0.000   0.005   6.389   0.000
  0.002  -0.000   0.001  -0.000   7.550  -0.000   0.000   6.384
 -0.001  -0.000  -0.001   0.000   0.002   0.001  -0.000  -0.002
  0.008   0.007   0.015   0.003   0.000  -0.004  -0.002  -0.000
 -0.008  -0.008  -0.003   0.003   0.001   0.001  -0.003  -0.001
 -0.000   0.000   0.000  -0.001  -0.005  -0.000   0.001  -0.000
 -0.022  -0.011  -0.006  -0.010  -0.003   0.002   0.002   0.002
 -0.001  -0.000  -0.002   0.000   0.003   0.001  -0.000  -0.003
  0.010   0.008   0.018   0.003   0.000  -0.005  -0.003  -0.000
 -0.010  -0.009  -0.004   0.004   0.002   0.002  -0.003  -0.001
  0.000   0.000   0.000  -0.002  -0.006  -0.000   0.001  -0.001
 -0.027  -0.013  -0.007  -0.012  -0.003   0.003   0.002   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.778 -19.184   0.005   0.006  -0.001  -0.004  -0.005   0.002
-19.184   7.155  -0.001  -0.000  -0.001   0.001   0.001  -0.000
  0.005  -0.001 -23.089   0.014  -0.001   7.505  -0.011   0.001
  0.006  -0.000   0.014 -23.150  -0.000  -0.011   7.547  -0.000
 -0.001  -0.001  -0.001  -0.000 -23.159   0.001  -0.000   7.553
 -0.004   0.001   7.505  -0.011   0.001   6.402   0.004  -0.000
 -0.005   0.001  -0.011   7.547  -0.000   0.004   6.388   0.000
  0.002  -0.000   0.001  -0.000   7.553  -0.000   0.000   6.383
 -0.001  -0.000  -0.001   0.000   0.001   0.001  -0.000  -0.001
  0.007   0.006   0.016   0.001   0.000  -0.005  -0.001  -0.000
 -0.008  -0.007  -0.005   0.003   0.001   0.003  -0.002  -0.001
 -0.000   0.000   0.000  -0.001  -0.005  -0.000   0.001  -0.001
 -0.022  -0.010  -0.009  -0.011  -0.003   0.005   0.002   0.002
 -0.001  -0.000  -0.001   0.000   0.002   0.001  -0.000  -0.002
  0.009   0.008   0.020   0.002   0.000  -0.007  -0.002  -0.000
 -0.009  -0.009  -0.006   0.003   0.002   0.003  -0.003  -0.001
 -0.000   0.000   0.000  -0.002  -0.006  -0.000   0.001  -0.001
 -0.028  -0.012  -0.011  -0.013  -0.003   0.006   0.003   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.011  -0.004   0.001  -0.015   0.000  -0.010   0.004
 -0.139   1.535   0.000   0.001   0.001  -0.027  -0.005   0.005  -0.003   0.105  -0.095   0.022  -0.037   0.002  -0.052   0.049
  0.000   0.000   1.962   0.000   0.000  -0.082   0.001   0.000   0.000  -0.055   0.009   0.000   0.018   0.000   0.050  -0.007
  0.000   0.001   0.000   1.962   0.000   0.001  -0.083   0.000   0.000   0.003   0.008   0.000   0.051  -0.000  -0.002  -0.007
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.083   0.006   0.000  -0.003   0.052   0.005  -0.005  -0.000   0.002
  0.000  -0.027  -0.082   0.001   0.000   0.219   0.004  -0.000   0.001  -0.358   0.038   0.001   0.074  -0.000   0.221  -0.016
  0.000  -0.005   0.001  -0.083   0.000   0.004   0.200   0.001   0.001  -0.012   0.005  -0.002   0.249  -0.001   0.006  -0.001
  0.000   0.005   0.000   0.000  -0.083  -0.000   0.001   0.209  -0.002   0.001  -0.014   0.316   0.023  -0.001  -0.001   0.010
 -0.000  -0.003   0.000   0.000   0.006   0.001   0.001  -0.002   2.735   0.014   0.005   0.110   0.021  -1.612  -0.010  -0.003
  0.011   0.105  -0.055   0.003   0.000  -0.358  -0.012   0.001   0.014   3.547  -0.056  -0.003  -0.204  -0.010  -2.189   0.010
 -0.004  -0.095   0.009   0.008  -0.003   0.038   0.005  -0.014   0.005  -0.056   8.865  -0.020   0.011  -0.003   0.008  -5.770
  0.001   0.022   0.000   0.000   0.052   0.001  -0.002   0.316   0.110  -0.003  -0.020   3.327   0.065  -0.065   0.002   0.014
 -0.015  -0.037   0.018   0.051   0.005   0.074   0.249   0.023   0.021  -0.204   0.011   0.065   9.684  -0.014   0.103   0.022
  0.000   0.002   0.000  -0.000  -0.005  -0.000  -0.001  -0.001  -1.612  -0.010  -0.003  -0.065  -0.014   0.953   0.008   0.002
 -0.010  -0.052   0.050  -0.002  -0.000   0.221   0.006  -0.001  -0.010  -2.189   0.008   0.002   0.103   0.008   1.371   0.004
  0.004   0.049  -0.007  -0.007   0.002  -0.016  -0.001   0.010  -0.003   0.010  -5.770   0.014   0.022   0.002   0.004   3.804
 -0.001  -0.016  -0.000  -0.000  -0.047  -0.001   0.001  -0.211  -0.065   0.002   0.014  -2.113  -0.046   0.039  -0.001  -0.009
  0.014  -0.006  -0.015  -0.045  -0.004  -0.036  -0.175  -0.016  -0.014   0.102   0.021  -0.046  -6.359   0.009  -0.058  -0.026
 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   0.006   0.000   0.000   0.000  -0.006  -0.000  -0.000   0.002   0.011  -0.012   0.000  -0.022  -0.001  -0.009   0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.003   0.000   0.001  -0.002
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   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   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000  -0.006  -0.000  -0.000  -0.000   0.004   0.000   0.000  -0.002  -0.011   0.009  -0.000   0.016   0.001   0.008  -0.005
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000  -0.000  -0.001   0.002   0.000   0.003   0.000   0.001  -0.001
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.001  -0.000   0.000   0.000   0.000   0.001   0.000  -0.000
 -0.000   0.002  -0.000   0.000   0.001  -0.002  -0.000   0.001   0.005   0.006  -0.005   0.001  -0.007  -0.016  -0.005   0.003
  0.000   0.011  -0.001   0.001   0.000  -0.011  -0.001  -0.000   0.006   0.027  -0.024   0.001  -0.041  -0.005  -0.025   0.016
 -0.000  -0.012   0.002   0.000   0.000   0.009   0.002   0.000  -0.005  -0.024   0.018  -0.001   0.035   0.003   0.016  -0.012
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.001   0.001  -0.001  -0.002  -0.002  -0.004  -0.001   0.001
 -0.001  -0.022   0.003   0.001   0.000   0.016   0.003   0.000  -0.007  -0.041   0.035  -0.002   0.064   0.005   0.029  -0.022
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.016  -0.005   0.003  -0.004   0.005   0.016   0.004  -0.002
 -0.000  -0.009   0.001  -0.001  -0.000   0.008   0.001   0.000  -0.005  -0.025   0.016  -0.001   0.029   0.004   0.019  -0.010
  0.000   0.008  -0.002  -0.000  -0.000  -0.005  -0.001  -0.000   0.003   0.016  -0.012   0.001  -0.022  -0.002  -0.010   0.008
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004  -0.001   0.001  -0.000   0.002   0.004   0.001  -0.001
  0.000   0.015  -0.003  -0.001  -0.000  -0.010  -0.002  -0.000   0.005   0.028  -0.022   0.002  -0.042  -0.004  -0.019   0.013


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.644  10.184
    2        2.227   6.314   1.644  10.185
    3        2.230   6.320   1.641  10.191
    4        2.230   6.319   1.620  10.170
    5        2.230   6.320   1.621  10.171
    6        2.230   6.320   1.641  10.191
    7        2.230   6.320   1.621  10.171
    8        2.230   6.319   1.620  10.170
    9        2.231   6.321   1.638  10.191
   10        2.231   6.321   1.638  10.191
   11        2.231   6.320   1.617  10.168
   12        2.229   6.318   1.617  10.164
   13        2.229   6.318   1.617  10.164
   14        2.229   6.318   1.617  10.164
   15        2.229   6.318   1.617  10.164
   16        2.229   6.318   1.617  10.164
   17        2.229   6.318   1.617  10.164
   18        2.231   6.319   1.620  10.169
   19        2.231   6.319   1.620  10.169
   20        2.229   6.318   1.615  10.162
   21        2.229   6.318   1.616  10.164
   22        2.229   6.318   1.616  10.164
   23        2.229   6.318   1.616  10.164
   24        2.231   6.319   1.620  10.169
   25        2.231   6.319   1.620  10.169
   26        2.229   6.318   1.615  10.162
   27        2.233   6.325   1.635  10.193
   28        2.229   6.317   1.615  10.161
   29        2.229   6.317   1.615  10.161
   30        2.231   6.320   1.616  10.167
   31        2.230   6.319   1.617  10.165
   32        2.230   6.319   1.617  10.165
   33        2.233   6.325   1.635  10.193
   34        2.229   6.317   1.615  10.161
   35        2.229   6.317   1.615  10.161
   36        1.603   3.313   0.000   4.916
   37        1.578   3.558   0.000   5.136
   38        1.578   3.558   0.000   5.136
   39        1.577   3.552   0.000   5.128
   40        1.576   3.550   0.000   5.126
   41        1.576   3.549   0.000   5.126
   42        1.577   3.552   0.000   5.128
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.592   3.408   0.000   5.000
   46        1.592   3.409   0.000   5.001
   47        1.575   3.547   0.000   5.122
   48        1.577   3.542   0.000   5.118
   49        1.578   3.547   0.000   5.125
   50        1.576   3.551   0.000   5.127
   51        1.578   3.547   0.000   5.125
   52        1.577   3.542   0.000   5.118
   53        1.576   3.551   0.000   5.127
   54        1.604   3.303   0.000   4.907
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.578   3.554   0.000   5.133
   58        1.576   3.550   0.000   5.126
   59        1.576   3.550   0.000   5.126
   60        1.578   3.554   0.000   5.133
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.611   3.311   0.000   4.922
   64        1.577   3.552   0.000   5.129
   65        1.576   3.547   0.000   5.124
   66        1.575   3.548   0.000   5.123
   67        1.576   3.549   0.000   5.126
   68        1.576   3.549   0.000   5.126
   69        1.611   3.312   0.000   4.923
   70        1.576   3.547   0.000   5.124
   71        1.577   3.552   0.000   5.129
   72        1.576   3.545   0.000   5.121
   73        1.576   3.547   0.000   5.123
   74        1.576   3.550   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.551   0.000   5.127
   78        1.576   3.547   0.000   5.123
   79        1.576   3.545   0.000   5.121
   80        1.576   3.550   0.000   5.127
   81        1.576   3.537   0.000   5.113
   82        1.576   3.551   0.000   5.128
   83        1.576   3.551   0.000   5.128
   84        1.576   3.550   0.000   5.126
   85        1.576   3.550   0.000   5.127
   86        1.576   3.550   0.000   5.127
   87        1.576   3.537   0.000   5.113
   88        1.576   3.551   0.000   5.128
   89        1.576   3.551   0.000   5.128
   90        1.576   3.547   0.000   5.122
   91        1.576   3.548   0.000   5.124
   92        1.576   3.550   0.000   5.126
   93        1.576   3.551   0.000   5.127
   94        1.576   3.551   0.000   5.127
   95        1.576   3.551   0.000   5.127
   96        1.576   3.548   0.000   5.124
   97        1.576   3.547   0.000   5.122
   98        1.576   3.550   0.000   5.126
   99        1.575   3.539   0.000   5.114
  100        1.575   3.539   0.000   5.114
  101        1.576   3.551   0.000   5.127
  102        1.576   3.552   0.000   5.128
  103        1.576   3.551   0.000   5.128
  104        1.576   3.550   0.000   5.127
  105        1.576   3.551   0.000   5.128
  106        1.576   3.552   0.000   5.128
  107        1.576   3.550   0.000   5.127
--------------------------------------------------
tot        191.690 475.460  56.785 723.934



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002  -0.009  -0.006
    2        0.001   0.002  -0.010  -0.006
    3       -0.001  -0.002  -0.042  -0.045
    4       -0.000  -0.000  -0.005  -0.006
    5       -0.000  -0.000  -0.005  -0.006
    6       -0.001  -0.002  -0.042  -0.045
    7       -0.000  -0.000  -0.005  -0.006
    8       -0.000  -0.000  -0.005  -0.006
    9       -0.001  -0.002  -0.042  -0.046
   10       -0.001  -0.002  -0.042  -0.045
   11       -0.000   0.001  -0.003  -0.003
   12       -0.000  -0.000  -0.003  -0.003
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000  -0.000  -0.001  -0.001
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.003  -0.003
   17       -0.000  -0.000  -0.001  -0.001
   18       -0.000   0.001  -0.004  -0.003
   19       -0.000   0.001  -0.004  -0.004
   20       -0.000  -0.000  -0.000  -0.001
   21       -0.000   0.000  -0.001  -0.001
   22       -0.000   0.000  -0.001  -0.001
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.004  -0.004
   25       -0.000   0.001  -0.004  -0.003
   26       -0.000  -0.000  -0.000  -0.001
   27       -0.003  -0.004  -0.049  -0.056
   28        0.000  -0.000  -0.002  -0.002
   29        0.000   0.000  -0.002  -0.002
   30       -0.000  -0.000  -0.004  -0.004
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.003  -0.004  -0.049  -0.056
   34        0.000   0.000  -0.002  -0.002
   35        0.000  -0.000  -0.002  -0.002
   36        0.015   0.694   0.000   0.709
   37        0.000   0.011   0.000   0.011
   38        0.000   0.011   0.000   0.011
   39       -0.000   0.000   0.000   0.000
   40        0.000   0.002   0.000   0.002
   41        0.000   0.002   0.000   0.002
   42       -0.000   0.000   0.000   0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.002   0.000   0.002
   45        0.008   0.205   0.000   0.213
   46        0.008   0.202   0.000   0.210
   47        0.000   0.005   0.000   0.006
   48        0.001   0.045   0.000   0.047
   49        0.001   0.041   0.000   0.042
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.041   0.000   0.042
   52        0.001   0.045   0.000   0.047
   53       -0.000  -0.000   0.000  -0.000
   54        0.015   0.723   0.000   0.737
   55        0.000   0.002   0.000   0.002
   56        0.000   0.002   0.000   0.002
   57        0.001   0.026   0.000   0.026
   58        0.000   0.001   0.000   0.002
   59        0.000   0.002   0.000   0.002
   60        0.001   0.026   0.000   0.026
   61        0.000   0.002   0.000   0.002
   62        0.000   0.001   0.000   0.002
   63        0.012   0.621   0.000   0.632
   64        0.000   0.008   0.000   0.009
   65        0.000   0.010   0.000   0.010
   66       -0.000   0.002   0.000   0.002
   67        0.000   0.007   0.000   0.007
   68        0.000   0.007   0.000   0.007
   69        0.012   0.619   0.000   0.630
   70        0.000   0.009   0.000   0.010
   71        0.000   0.009   0.000   0.009
   72        0.000   0.017   0.000   0.018
   73        0.000   0.016   0.000   0.017
   74        0.000   0.002   0.000   0.002
   75        0.000   0.003   0.000   0.003
   76        0.000   0.003   0.000   0.003
   77        0.000   0.000   0.000   0.000
   78        0.000   0.016   0.000   0.017
   79        0.000   0.017   0.000   0.018
   80        0.000   0.002   0.000   0.002
   81        0.001   0.023   0.000   0.024
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.002
   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        0.001   0.023   0.000   0.024
   88        0.000   0.001   0.000   0.002
   89        0.000   0.001   0.000   0.001
   90        0.000   0.008   0.000   0.008
   91        0.000   0.008   0.000   0.008
   92        0.000   0.003   0.000   0.003
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.008   0.000   0.008
   97        0.000   0.008   0.000   0.008
   98        0.000   0.003   0.000   0.003
   99        0.001   0.019   0.000   0.019
  100        0.001   0.019   0.000   0.019
  101        0.000   0.000   0.000   0.000
  102        0.000   0.002   0.000   0.002
  103        0.000   0.001   0.000   0.001
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.002   0.000   0.002
  107       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.070   3.587  -0.354   3.303
 
    CHARGE:  cpu time    0.1374: real time    0.1374
    FORLOC:  cpu time    0.0456: real time    0.0456
    FORHF :  cpu time  120.5867: real time  123.0612
    FORNL :  cpu time    0.8596: real time    0.8717
    STRESS:  cpu time    2.5508: real time    2.6234
    FORCOR:  cpu time    0.3488: real time    0.3491
    FORHAR:  cpu time    0.0438: real time    0.0438
    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  -21716.59310-21693.88439-14600.69543   -12.74165     0.25338     0.23715
  Hartree  7107.57790  7107.73486 11746.91581    -7.58209     0.14708     0.16028
  E(xc)   -3308.29183 -3308.54210 -3307.14014     0.02214     0.00009     0.00045
  Local     290.38257   291.46471-11365.12329    17.13509    -0.37779    -0.42598
  n-local -1022.63308 -1018.41526 -1016.31628    -0.75352     0.00087    -0.00681
  augment  2315.40935  2312.38584  2307.31825     0.39783    -0.00109     0.00590
  Kinetic 15833.87164 15804.15186 15736.03699     4.24275    -0.03272     0.03493
  Fock    -2676.66955 -2676.30487 -2677.88859    -0.07720    -0.02392    -0.02657
  -------------------------------------------------------------------------------------
  Total      -7.70287   -12.16611    -7.64945     0.64335    -0.03408    -0.02064
  in kB     -10.05138   -15.87541    -9.98168     0.83949    -0.04447    -0.02693
  external pressure =      -11.97 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
 -----------------------------------------------------------------------------------------------
   0.457E+01 0.995E+02 -.126E+02   -.473E+01 -.101E+03 0.123E+02   0.112E+00 -.857E+00 -.258E+00   0.211E-02 0.186E-03 0.365E-02
   -.461E+01 -.997E+02 -.125E+02   0.476E+01 0.101E+03 0.122E+02   -.112E+00 0.853E+00 -.256E+00   -.246E-02 -.626E-03 0.376E-02
   0.108E+03 0.478E+01 0.437E+01   -.106E+03 -.486E+01 -.534E+01   -.569E+00 0.105E+00 0.103E+00   -.185E-02 0.586E-02 0.186E-02
   0.279E+02 0.317E+02 0.594E+00   -.281E+02 -.311E+02 -.492E+00   -.128E+00 -.356E-01 0.313E-01   0.228E-02 -.380E-02 0.803E-03
   0.309E+02 -.347E+02 0.607E+00   -.313E+02 0.343E+02 -.502E+00   -.928E-01 -.360E-01 0.233E-01   0.340E-02 0.207E-02 0.520E-03
   -.108E+03 -.475E+01 0.447E+01   0.106E+03 0.482E+01 -.544E+01   0.576E+00 -.101E+00 0.102E+00   0.244E-02 -.560E-02 0.196E-02
   -.308E+02 0.347E+02 0.603E+00   0.312E+02 -.343E+02 -.498E+00   0.953E-01 0.332E-01 0.228E-01   -.314E-02 -.233E-02 0.511E-03
   -.279E+02 -.317E+02 0.570E+00   0.281E+02 0.311E+02 -.470E+00   0.128E+00 0.360E-01 0.308E-01   -.222E-02 0.383E-02 0.787E-03
   -.285E+01 -.155E+03 -.110E+03   0.290E+01 0.154E+03 0.112E+03   -.325E-01 -.474E+00 0.782E+00   -.114E-02 0.161E-02 -.372E-02
   0.284E+01 0.155E+03 -.110E+03   -.289E+01 -.154E+03 0.112E+03   0.328E-01 0.472E+00 0.788E+00   0.766E-03 -.141E-02 -.341E-02
   -.650E-02 -.645E-01 -.138E+02   0.647E-02 0.623E-01 0.146E+02   -.933E-04 -.107E-02 0.107E+00   -.965E-04 -.218E-03 -.187E-02
   0.480E+02 -.308E+02 -.278E+02   -.485E+02 0.306E+02 0.273E+02   -.870E-02 0.228E-01 -.101E-02   0.285E-02 0.181E-02 0.156E-02
   0.464E+02 0.313E+02 -.250E+02   -.468E+02 -.311E+02 0.243E+02   -.219E-01 -.197E-01 0.319E-01   0.258E-02 -.103E-02 0.215E-02
   0.152E+02 -.838E+00 -.775E+01   -.153E+02 0.897E+00 0.768E+01   -.148E-01 -.428E-02 -.294E-02   0.252E-02 -.552E-03 0.240E-03
   -.464E+02 -.312E+02 -.249E+02   0.468E+02 0.311E+02 0.243E+02   0.218E-01 0.199E-01 0.323E-01   -.249E-02 0.119E-02 0.226E-02
   -.479E+02 0.308E+02 -.277E+02   0.484E+02 -.306E+02 0.273E+02   0.942E-02 -.228E-01 -.898E-03   -.258E-02 -.178E-02 0.172E-02
   -.151E+02 0.822E+00 -.775E+01   0.153E+02 -.882E+00 0.768E+01   0.149E-01 0.413E-02 -.283E-02   -.242E-02 0.365E-03 0.277E-03
   0.410E+02 -.408E+02 0.146E+01   -.418E+02 0.410E+02 -.987E+00   0.883E-01 -.117E+00 0.369E-01   0.178E-02 0.182E-02 -.258E-02
   0.412E+02 0.410E+02 0.134E+01   -.420E+02 -.413E+02 -.868E+00   0.839E-01 0.115E+00 0.355E-01   0.214E-02 -.141E-02 -.329E-02
   0.141E+02 -.526E+00 0.223E+01   -.142E+02 0.554E+00 -.213E+01   -.347E-01 -.134E-01 0.133E-01   0.196E-02 -.460E-03 -.138E-02
   0.525E+00 -.145E+02 -.111E+01   -.553E+00 0.144E+02 0.123E+01   0.175E-01 -.352E-01 -.396E-02   0.507E-03 0.113E-02 -.795E-03
   -.510E+00 0.145E+02 -.111E+01   0.539E+00 -.144E+02 0.122E+01   -.174E-01 0.352E-01 -.384E-02   -.239E-03 -.107E-02 -.778E-03
   0.357E-02 -.178E-02 0.322E+00   -.327E-02 0.136E-02 -.234E+00   0.194E-04 -.190E-04 0.736E-02   0.879E-04 -.647E-04 -.648E-03
   -.412E+02 -.410E+02 0.134E+01   0.420E+02 0.413E+02 -.872E+00   -.856E-01 -.114E+00 0.309E-01   -.232E-02 0.158E-02 -.340E-02
   -.410E+02 0.408E+02 0.146E+01   0.418E+02 -.411E+02 -.992E+00   -.883E-01 0.117E+00 0.370E-01   -.186E-02 -.178E-02 -.257E-02
   -.141E+02 0.513E+00 0.223E+01   0.142E+02 -.543E+00 -.212E+01   0.366E-01 0.110E-01 0.136E-01   -.205E-02 0.259E-03 -.140E-02
   0.153E+03 0.285E+01 0.125E+03   -.152E+03 -.287E+01 -.124E+03   0.565E+00 0.464E-01 -.404E+00   0.244E-03 0.412E-02 -.506E-02
   0.310E+02 0.494E+02 0.223E+02   -.312E+02 -.491E+02 -.223E+02   -.303E-01 0.354E-01 -.859E-01   0.253E-02 -.357E-02 0.293E-03
   0.305E+02 -.510E+02 0.250E+02   -.307E+02 0.509E+02 -.251E+02   -.302E-01 -.507E-01 -.631E-01   0.171E-02 0.209E-02 0.772E-03
   0.572E-01 0.649E-02 0.161E+02   -.572E-01 -.568E-02 -.160E+02   0.857E-03 0.352E-04 0.610E-04   0.240E-03 0.668E-04 -.160E-02
   -.821E+00 0.169E+02 0.770E+01   0.882E+00 -.167E+02 -.771E+01   -.541E-02 0.509E-02 -.133E-01   -.553E-03 -.169E-02 -.697E-03
   0.841E+00 -.169E+02 0.771E+01   -.901E+00 0.167E+02 -.772E+01   0.557E-02 -.510E-02 -.133E-01   0.804E-03 0.162E-02 -.671E-03
   -.153E+03 -.283E+01 0.125E+03   0.152E+03 0.285E+01 -.123E+03   -.570E+00 -.461E-01 -.406E+00   -.460E-03 -.385E-02 -.547E-02
   -.305E+02 0.510E+02 0.249E+02   0.307E+02 -.509E+02 -.251E+02   0.303E-01 0.502E-01 -.633E-01   -.177E-02 -.232E-02 0.630E-03
   -.310E+02 -.493E+02 0.224E+02   0.312E+02 0.491E+02 -.223E+02   0.285E-01 -.367E-01 -.841E-01   -.272E-02 0.355E-02 0.350E-03
   -.324E-02 0.820E-02 -.126E+03   0.807E-02 -.438E-02 0.128E+03   -.424E-02 -.451E-02 -.257E+01   -.958E-04 0.146E-03 -.261E-03
   0.228E+01 0.238E+02 0.834E+02   -.248E+01 -.227E+02 -.902E+02   0.190E+00 -.452E+00 0.575E+01   0.878E-03 0.149E-04 -.960E-03
   -.230E+01 -.238E+02 0.833E+02   0.250E+01 0.227E+02 -.901E+02   -.190E+00 0.461E+00 0.575E+01   -.102E-02 -.167E-03 -.105E-02
   0.369E+02 0.984E+00 0.813E+02   -.370E+02 -.105E+01 -.889E+02   0.105E+00 0.114E+00 0.683E+01   0.103E-02 0.261E-03 0.142E-02
   0.118E+02 0.139E+02 0.940E+02   -.118E+02 -.139E+02 -.101E+03   0.473E-01 -.132E+00 0.651E+01   0.126E-02 -.109E-02 0.590E-03
   0.126E+02 -.145E+02 0.938E+02   -.127E+02 0.145E+02 -.101E+03   0.121E+00 0.742E-01 0.645E+01   0.160E-02 0.700E-03 0.319E-03
   -.369E+02 -.985E+00 0.813E+02   0.370E+02 0.106E+01 -.889E+02   -.103E+00 -.116E+00 0.683E+01   -.900E-03 -.149E-03 0.150E-02
   -.126E+02 0.145E+02 0.938E+02   0.127E+02 -.145E+02 -.101E+03   -.121E+00 -.728E-01 0.645E+01   -.150E-02 -.801E-03 0.364E-03
   -.118E+02 -.139E+02 0.941E+02   0.118E+02 0.139E+02 -.101E+03   -.475E-01 0.133E+00 0.651E+01   -.124E-02 0.107E-02 0.604E-03
   -.112E+01 -.267E+03 -.169E+03   0.179E+01 0.283E+03 0.182E+03   -.644E+00 -.148E+02 -.117E+02   0.882E-02 0.229E-02 0.272E-02
   0.112E+01 0.267E+03 -.169E+03   -.175E+01 -.283E+03 0.182E+03   0.624E+00 0.149E+02 -.117E+02   -.903E-02 -.211E-02 0.271E-02
   -.907E-02 0.891E-01 -.110E+03   0.977E-02 -.101E+00 0.118E+03   -.622E-03 0.109E-01 -.707E+01   -.587E-04 -.124E-03 0.720E-03
   0.376E+02 -.247E+02 -.104E+03   -.371E+02 0.247E+02 0.111E+03   -.611E+00 0.480E+00 -.609E+01   0.860E-03 0.136E-02 0.311E-03
   0.354E+02 0.217E+02 -.103E+03   -.348E+02 -.213E+02 0.110E+03   -.680E+00 -.683E+00 -.596E+01   -.335E-03 -.174E-02 0.203E-02
   0.918E+01 0.531E+00 -.101E+03   -.922E+01 -.580E+00 0.108E+03   0.555E-01 -.177E-01 -.632E+01   0.145E-02 -.385E-03 0.353E-03
   -.354E+02 -.217E+02 -.103E+03   0.348E+02 0.214E+02 0.110E+03   0.678E+00 0.677E+00 -.596E+01   0.462E-03 0.187E-02 0.207E-02
   -.375E+02 0.248E+02 -.104E+03   0.371E+02 -.248E+02 0.111E+03   0.610E+00 -.477E+00 -.609E+01   -.613E-03 -.139E-02 0.360E-03
   -.917E+01 -.525E+00 -.101E+03   0.921E+01 0.572E+00 0.108E+03   -.554E-01 0.198E-01 -.632E+01   -.139E-02 0.273E-03 0.356E-03
   -.103E-01 0.845E-02 0.128E+03   0.766E-02 -.737E-02 -.131E+03   0.359E-02 -.118E-02 0.275E+01   -.213E-03 0.130E-03 -.132E-04
   0.933E+00 0.368E+02 -.800E+02   -.999E+00 -.367E+02 0.870E+02   0.113E+00 -.273E-01 -.600E+01   0.231E-03 -.130E-02 0.101E-02
   -.934E+00 -.368E+02 -.800E+02   0.998E+00 0.368E+02 0.870E+02   -.112E+00 0.251E-01 -.601E+01   -.382E-03 0.120E-02 0.109E-02
   0.248E+02 0.240E+01 -.797E+02   -.233E+02 -.258E+01 0.867E+02   -.120E+01 0.145E+00 -.622E+01   -.458E-03 0.264E-02 -.918E-03
   0.143E+02 0.132E+02 -.949E+02   -.144E+02 -.131E+02 0.102E+03   0.159E+00 -.131E+00 -.644E+01   0.622E-03 -.155E-02 -.197E-03
   0.148E+02 -.141E+02 -.946E+02   -.150E+02 0.141E+02 0.102E+03   0.220E+00 0.578E-01 -.639E+01   0.108E-02 0.811E-03 0.554E-04
   -.248E+02 -.239E+01 -.797E+02   0.233E+02 0.256E+01 0.867E+02   0.120E+01 -.142E+00 -.622E+01   0.668E-03 -.252E-02 -.101E-02
   -.148E+02 0.141E+02 -.947E+02   0.150E+02 -.140E+02 0.102E+03   -.221E+00 -.584E-01 -.639E+01   -.972E-03 -.906E-03 0.101E-04
   -.143E+02 -.132E+02 -.949E+02   0.144E+02 0.131E+02 0.102E+03   -.159E+00 0.132E+00 -.644E+01   -.577E-03 0.155E-02 -.195E-03
   0.258E+03 0.542E+00 0.160E+03   -.278E+03 -.198E+01 -.175E+03   0.169E+02 0.127E+01 0.126E+02   0.679E-02 -.181E-01 0.542E-02
   0.253E+02 0.342E+02 0.102E+03   -.258E+02 -.339E+02 -.110E+03   0.681E+00 -.192E+00 0.656E+01   0.221E-02 -.168E-02 0.977E-03
   0.281E+02 -.364E+02 0.103E+03   -.289E+02 0.363E+02 -.111E+03   0.868E+00 0.871E-01 0.670E+01   0.199E-02 0.744E-03 0.139E-02
   -.864E-01 0.659E-02 0.107E+03   0.967E-01 -.661E-02 -.114E+03   -.884E-02 -.941E-04 0.662E+01   0.138E-03 0.429E-04 0.190E-04
   0.499E+00 0.108E+02 0.102E+03   -.545E+00 -.106E+02 -.109E+03   -.198E-01 -.233E+00 0.639E+01   -.340E-03 -.129E-02 0.803E-04
   -.508E+00 -.108E+02 0.102E+03   0.556E+00 0.106E+02 -.109E+03   0.177E-01 0.233E+00 0.639E+01   0.491E-03 0.125E-02 0.848E-04
   -.258E+03 -.471E+00 0.160E+03   0.278E+03 0.195E+01 -.175E+03   -.169E+02 -.131E+01 0.126E+02   -.710E-02 0.182E-01 0.557E-02
   -.281E+02 0.364E+02 0.103E+03   0.289E+02 -.363E+02 -.111E+03   -.871E+00 -.868E-01 0.671E+01   -.198E-02 -.961E-03 0.135E-02
   -.252E+02 -.342E+02 0.102E+03   0.257E+02 0.340E+02 -.110E+03   -.675E+00 0.192E+00 0.655E+01   -.236E-02 0.164E-02 0.101E-02
   0.365E+02 -.322E+02 0.132E+03   -.370E+02 0.322E+02 -.139E+03   0.531E+00 0.267E+00 0.563E+01   0.134E-03 0.166E-02 -.633E-03
   0.368E+02 0.311E+02 0.130E+03   -.374E+02 -.309E+02 -.137E+03   0.564E+00 -.356E+00 0.556E+01   0.127E-02 -.165E-02 -.194E-02
   0.806E+01 -.527E-01 0.106E+03   -.807E+01 0.524E-01 -.113E+03   0.296E-01 -.322E-01 0.625E+01   0.997E-03 -.289E-03 0.133E-03
   0.286E+00 -.781E+01 0.106E+03   -.320E+00 0.765E+01 -.113E+03   0.419E-01 0.292E+00 0.618E+01   0.296E-03 0.738E-03 -.711E-03
   -.255E+00 0.780E+01 0.106E+03   0.288E+00 -.764E+01 -.113E+03   -.409E-01 -.293E+00 0.618E+01   -.116E-03 -.701E-03 -.718E-03
   0.309E-02 -.920E-04 0.102E+03   -.310E-02 -.314E-03 -.110E+03   -.939E-04 0.713E-03 0.628E+01   0.506E-04 -.361E-04 -.291E-03
   -.368E+02 -.311E+02 0.130E+03   0.374E+02 0.309E+02 -.137E+03   -.564E+00 0.350E+00 0.556E+01   -.138E-02 0.180E-02 -.199E-02
   -.365E+02 0.323E+02 0.132E+03   0.370E+02 -.322E+02 -.139E+03   -.532E+00 -.265E+00 0.563E+01   -.204E-03 -.169E-02 -.775E-03
   -.806E+01 0.755E-01 0.106E+03   0.807E+01 -.781E-01 -.113E+03   -.296E-01 0.352E-01 0.625E+01   -.105E-02 0.171E-03 0.121E-03
   0.301E+02 0.551E+00 -.839E+02   -.305E+02 -.597E+00 0.907E+02   0.357E+00 0.685E-01 -.628E+01   0.722E-03 0.343E-03 -.170E-02
   0.110E+02 0.125E+02 -.945E+02   -.111E+02 -.123E+02 0.102E+03   0.167E+00 -.115E+00 -.635E+01   0.106E-02 -.969E-03 -.949E-03
   0.107E+02 -.126E+02 -.945E+02   -.109E+02 0.123E+02 0.102E+03   0.152E+00 0.102E+00 -.633E+01   0.859E-03 0.620E-03 -.723E-03
   0.108E-01 -.155E-02 -.983E+02   -.112E-01 0.208E-02 0.106E+03   0.269E-03 -.801E-03 -.646E+01   0.790E-04 0.348E-04 -.527E-03
   -.272E+00 0.640E+01 -.987E+02   0.290E+00 -.632E+01 0.106E+03   -.179E-01 -.102E+00 -.636E+01   -.137E-03 -.650E-03 -.377E-03
   0.280E+00 -.640E+01 -.987E+02   -.297E+00 0.632E+01 0.106E+03   0.177E-01 0.103E+00 -.636E+01   0.243E-03 0.615E-03 -.377E-03
   -.301E+02 -.568E+00 -.838E+02   0.305E+02 0.616E+00 0.906E+02   -.357E+00 -.710E-01 -.628E+01   -.799E-03 -.243E-03 -.177E-02
   -.107E+02 0.126E+02 -.945E+02   0.109E+02 -.124E+02 0.102E+03   -.152E+00 -.996E-01 -.632E+01   -.889E-03 -.701E-03 -.735E-03
   -.110E+02 -.125E+02 -.945E+02   0.111E+02 0.123E+02 0.102E+03   -.166E+00 0.115E+00 -.635E+01   -.114E-02 0.945E-03 -.970E-03
   0.362E+02 -.367E+02 -.131E+03   -.370E+02 0.371E+02 0.138E+03   0.967E+00 -.369E+00 -.626E+01   0.198E-02 0.109E-02 -.533E-03
   0.352E+02 0.370E+02 -.130E+03   -.358E+02 -.374E+02 0.137E+03   0.885E+00 0.412E+00 -.618E+01   0.208E-02 -.408E-03 -.461E-03
   0.925E+01 -.292E+00 -.106E+03   -.948E+01 0.323E+00 0.113E+03   0.286E+00 -.370E-01 -.641E+01   0.157E-02 -.224E-03 -.588E-03
   0.824E-01 -.832E+01 -.107E+03   -.838E-01 0.821E+01 0.114E+03   0.335E-01 0.108E+00 -.628E+01   0.268E-03 0.603E-03 0.616E-03
   -.110E+00 0.832E+01 -.107E+03   0.114E+00 -.821E+01 0.114E+03   -.362E-01 -.108E+00 -.628E+01   -.107E-03 -.566E-03 0.624E-03
   -.123E-02 -.267E-02 -.103E+03   0.164E-02 0.272E-02 0.110E+03   -.577E-03 0.271E-04 -.638E+01   0.511E-04 -.371E-04 0.118E-03
   -.351E+02 -.370E+02 -.130E+03   0.358E+02 0.374E+02 0.137E+03   -.880E+00 -.412E+00 -.618E+01   -.221E-02 0.519E-03 -.473E-03
   -.363E+02 0.367E+02 -.131E+03   0.371E+02 -.371E+02 0.138E+03   -.972E+00 0.369E+00 -.626E+01   -.200E-02 -.105E-02 -.425E-03
   -.925E+01 0.259E+00 -.106E+03   0.948E+01 -.289E+00 0.113E+03   -.285E+00 0.363E-01 -.641E+01   -.162E-02 0.786E-04 -.578E-03
   -.526E+00 -.301E+02 0.806E+02   0.569E+00 0.304E+02 -.864E+02   -.664E-01 -.189E+00 0.502E+01   -.256E-03 0.794E-03 -.182E-02
   0.543E+00 0.302E+02 0.805E+02   -.589E+00 -.304E+02 -.863E+02   0.688E-01 0.189E+00 0.501E+01   0.108E-03 -.731E-03 -.177E-02
   0.117E-02 -.120E-01 0.977E+02   -.157E-02 0.124E-01 -.105E+03   0.615E-03 -.153E-03 0.602E+01   -.474E-04 -.641E-04 -.103E-02
   0.129E+02 -.112E+02 0.960E+02   -.128E+02 0.112E+02 -.103E+03   0.145E+00 -.744E-02 0.633E+01   0.975E-03 0.737E-03 -.506E-03
   0.128E+02 0.114E+02 0.960E+02   -.127E+02 -.115E+02 -.103E+03   0.131E+00 0.222E-01 0.636E+01   0.748E-03 -.494E-03 -.552E-03
   0.688E+01 -.279E+00 0.992E+02   -.694E+01 0.297E+00 -.106E+03   0.918E-01 -.179E-01 0.634E+01   0.909E-03 -.203E-03 -.358E-03
   -.128E+02 -.114E+02 0.960E+02   0.127E+02 0.115E+02 -.103E+03   -.131E+00 -.224E-01 0.635E+01   -.695E-03 0.557E-03 -.568E-03
   -.129E+02 0.112E+02 0.960E+02   0.128E+02 -.112E+02 -.103E+03   -.147E+00 0.747E-02 0.633E+01   -.882E-03 -.721E-03 -.488E-03
   -.688E+01 0.272E+00 0.992E+02   0.694E+01 -.290E+00 -.106E+03   -.924E-01 0.180E-01 0.634E+01   -.861E-03 0.125E-03 -.355E-03
 -----------------------------------------------------------------------------------------------
   0.449E-01 -.220E-02 0.338E+01   -.275E-13 -.350E-12 -.782E-12   -.303E-01 -.141E-01 -.550E+00   0.572E-03 -.466E-03 -.943E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00860      5.63912      2.39502        -0.165593     -1.013873     -0.337548
     -0.00865      9.45581      2.39511         0.164791      1.006790     -0.336727
      3.76402      1.89603      2.38941         1.279766     -0.121874     -0.641068
      3.76966      5.66003      2.39518        -0.069168      0.446815      0.080696
      3.77215      9.43271      2.39518        -0.247251     -0.299662      0.077279
      7.55773      1.87782      2.38949        -1.271061      0.122288     -0.643262
      7.54934      5.66249      2.39517         0.248512      0.298862      0.077227
      7.55176      9.43526      2.39516         0.069532     -0.447090      0.079921
     -0.00353     -0.03223      0.04777         0.075621     -0.277239      1.114024
      0.00349      3.80610      0.04805        -0.075633      0.275166      1.120697
     -0.00000      7.54756      0.00439        -0.000116      0.000339      0.326024
      3.77325      0.00286      0.00123        -0.357958     -0.169296     -0.339794
      3.77272      3.77158      0.00155        -0.274749      0.125704     -0.461836
      3.77305      7.54717      0.00070        -0.060726      0.052277     -0.057477
      7.54871      0.00225      0.00159         0.274376     -0.125776     -0.461562
      7.54824      3.77095      0.00127         0.357916      0.169453     -0.340682
      7.54839      7.54807      0.00071         0.060746     -0.052573     -0.057045
      1.89251     -0.00761      7.18637        -0.546914      0.211638      0.257744
      1.89225      3.78123      7.18631        -0.572702     -0.232780      0.261392
      1.88627      7.54738      7.18507        -0.118962      0.016880      0.046293
      5.66096     -0.00052      7.18477        -0.013416     -0.077781      0.083778
      5.66049      3.77434      7.18478         0.014013      0.078069      0.084080
      5.66072      7.54762      7.18483         0.000239     -0.000319      0.046011
      9.42916     -0.00739      7.18629         0.569863      0.235163      0.255917
      9.42894      3.78142      7.18638         0.548080     -0.212529      0.257955
      9.43517      7.54785      7.18506         0.120373     -0.019530      0.046093
      1.92148      1.89064      4.75705         0.323763     -0.055470      1.765702
      1.88308      5.66247      4.78582        -0.102911      0.081182      0.086010
      1.88247      9.43218      4.78611        -0.053236      0.000061     -0.042375
      5.66078      1.88691      4.78807        -0.001428      0.000528      0.291229
      5.66028      5.66144      4.78880         0.052508      0.113213      0.015149
      5.66118      9.43381      4.78881        -0.052177     -0.113679      0.015659
      9.39991      1.88320      4.75676        -0.325488      0.054654      1.761926
      9.43897      5.66302      4.78608         0.053398      0.000271     -0.042193
      9.43834      9.43278      4.78584         0.100992     -0.082088      0.088575
      0.00003      1.88690      0.38328        -0.000104     -0.001299     -0.718991
     -0.00315      5.66147      0.40475         0.014224      0.586454     -0.209322
      0.00317      9.43389      0.40480        -0.013504     -0.582798     -0.207536
      3.77513      1.88647      0.40757         0.040968      0.063309      0.223137
      3.77398      5.66050      0.41133         0.028966     -0.112103      0.082637
      3.77389      9.43529      0.41175         0.044780      0.068286      0.051379
      7.54630      1.88732      0.40754        -0.040769     -0.063796      0.223665
      7.54754      5.65998      0.41175        -0.044683     -0.067989      0.051142
      7.54746      9.43474      0.41133        -0.028875      0.112397      0.082402
     -0.00693     -0.01594      1.96470        -0.083193     -0.857148     -0.531344
      0.00698      3.78988      1.96455         0.083363      0.865574     -0.536933
      0.00000      7.54768      1.97362        -0.000065      0.000773     -0.261925
      3.77048     -0.00058      1.98571        -0.229747      0.529435      0.257675
      3.77265      3.77548      1.98393        -0.223836     -0.436835      0.270155
      3.77398      7.54837      1.98262         0.027536     -0.073160      0.010275
      7.54876     -0.00174      1.98390         0.222251      0.436354      0.269498
      7.55091      3.77444      1.98568         0.228354     -0.529647      0.257693
      7.54746      7.54690      1.98261        -0.027613      0.073658      0.010214
      0.00001      1.88689      4.40521         0.001318     -0.000146      0.537938
     -0.00040      5.66187      4.38431         0.066197      0.013931      0.128208
      0.00042      9.43339      4.38428        -0.065725     -0.014012      0.128144
      3.77194      1.88356      4.38356         0.105565     -0.005568     -0.159161
      3.77474      5.66041      4.37860         0.042901     -0.040608     -0.028255
      3.77419      9.43493      4.37818         0.089291      0.025762      0.003886
      7.54939      1.89024      4.38361        -0.107063      0.006542     -0.158504
      7.54723      5.66032      4.37818        -0.089656     -0.025793      0.004074
      7.54670      9.43484      4.37860        -0.043080      0.040653     -0.028518
      1.89542      1.89292      2.81766        -0.528890     -0.001556     -0.906223
      1.89339      5.66066      2.80772         0.311354      0.005111      0.080802
      1.89229      9.43668      2.80604         0.224683     -0.008212      0.105263
      5.66066      1.88691      2.81578         0.000279     -0.000104      0.119002
      5.66145      5.66028      2.80707        -0.071971     -0.074608     -0.023745
      5.65997      9.43497      2.80707         0.071536      0.074645     -0.023722
      9.42590      1.88086      2.81782         0.526349     -0.000153     -0.902832
      9.42909      5.65861      2.80608        -0.225300      0.009511      0.105923
      9.42812      9.43461      2.80769        -0.311297     -0.004361      0.080261
      1.88595      0.00520      5.20204         0.065080      0.253308     -0.371615
      1.88591      3.76906      5.20264         0.075378     -0.207557     -0.380864
      1.88746      7.54798      5.20212         0.026475     -0.039103     -0.028623
      5.66105      0.00047      5.20186         0.014445      0.181972     -0.075994
      5.66038      3.77334      5.20186        -0.014560     -0.182270     -0.075958
      5.66072      7.54763      5.20176        -0.000057      0.000390     -0.012455
      9.43554      0.00471      5.20267        -0.075103      0.206916     -0.380145
      9.43548      3.76866      5.20207        -0.065167     -0.254242     -0.372033
      9.43398      7.54729      5.20212        -0.026344      0.039556     -0.028698
      1.87971      1.88675      6.77230        -0.020732      0.033525     -0.392375
      1.88657      5.65819      6.77390         0.039866      0.107833     -0.107672
      1.88657      9.43737      6.77373         0.035455     -0.131935     -0.084681
      5.66072      1.88690      6.77287        -0.000042     -0.000367     -0.094594
      5.66076      5.66001      6.77275        -0.003112     -0.038770     -0.028084
      5.66067      9.43524      6.77275         0.003023      0.039138     -0.028271
      9.44173      1.88704      6.77234         0.020803     -0.034250     -0.391938
      9.43487      5.65790      6.77373        -0.035497      0.132595     -0.084518
      9.43487      9.43706      6.77390        -0.039649     -0.107590     -0.107605
      1.88617      0.00107      9.16460         0.350340     -0.026297      0.028725
      1.88659      3.77268      9.16412         0.390287      0.036048      0.038874
      1.88840      7.54730      9.16650         0.106387     -0.012056     -0.030053
      5.66037     -0.00028      9.16685         0.038949      0.019742      0.042450
      5.66104      3.77409      9.16684        -0.038968     -0.019723      0.042349
      5.66072      7.54763      9.16695        -0.000197      0.000044     -0.014119
      9.43489      0.00111      9.16415        -0.390026     -0.036168      0.039605
      9.43522      3.77275      9.16456        -0.350618      0.026520      0.028856
      9.43304      7.54797      9.16650        -0.106005      0.012394     -0.029782
      0.00016      0.00732      7.59324        -0.033864      0.066764     -0.083648
     -0.00013      3.76648      7.59320         0.034544     -0.066788     -0.084527
      0.00000      7.54763      7.59492         0.000292      0.000103     -0.095845
      3.77194      0.00066      7.59505         0.249616      0.017068      0.058703
      3.77224      3.77314      7.59488         0.222221     -0.013038      0.080944
      3.77390      7.54767      7.59605         0.050130     -0.003127      0.009824
      7.54919      0.00067      7.59487        -0.222362      0.012876      0.081133
      7.54948      3.77315      7.59504        -0.250178     -0.017021      0.058687
      7.54753      7.54759      7.59604        -0.050359      0.003219      0.009773
 -----------------------------------------------------------------------------------
    total drift:                               -0.001572      0.000115      0.028913


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1171.96127158 eV

  energy  without entropy=    -1171.96127158  energy(sigma->0) =    -1171.96127158
 
 d Force = 0.9752290E-01[ 0.461E-01, 0.149E+00]  d Energy = 0.1009084E+00-0.339E-02
 d Force =-0.1211290E+02[-0.132E+02,-0.110E+02]  d Ewald  =-0.1210746E+02-0.544E-02


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


    POTLOK:  cpu time    2.7604: real time    2.7610


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




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


    WAVPRE:  cpu time    0.0389: real time    0.0604
    FEWALD:  cpu time    0.0049: real time    0.0049

 real space projection operators:
  total allocation   :      26216.33 KBytes
  max/ min on nodes  :       2195.81       2169.42

    ORTHCH:  cpu time    0.3393: real time    0.3394
     LOOP+:  cpu time 1687.3440: real time 1714.5745


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


    POTLOK:  cpu time    0.3249: real time    0.3259
    SETDIJ:  cpu time    2.4432: real time    2.4442
     EDDAV:  cpu time   59.5820: real time   61.4438
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1307: real time    0.1309
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4831: real time   64.3471

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.1464393E-01  (-0.3718256E+00)
 number of electron     851.9999672 magnetization       3.9999998
 augmentation part      164.0051767 magnetization       0.8758953

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25968.96138587
  -exchange      EXHF   =      2656.00229092
  -V(xc)+E(xc)   XCENC  =      3211.59958277
  PAW double counting   =    103010.39509397  -102061.26902086
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.42735450
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.94661884 eV

  energy without entropy =    -1171.94661884  energy(sigma->0) =    -1171.94661884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3191: real time    0.3194
    SETDIJ:  cpu time    2.4397: real time    2.4431
     EDDAV:  cpu time   58.2179: real time   59.7526
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1233
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.1008: real time   62.6408

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.1182420E+00  (-0.7789531E-01)
 number of electron     851.9999676 magnetization       3.9999997
 augmentation part      163.9974398 magnetization       0.8746930

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25969.51014520
  -exchange      EXHF   =      2656.12837795
  -V(xc)+E(xc)   XCENC  =      3211.62597337
  PAW double counting   =    103024.19192450  -102074.98535669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.22980946
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.06486081 eV

  energy without entropy =    -1172.06486081  energy(sigma->0) =    -1172.06486081
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3873: real time    0.3947
    SETDIJ:  cpu time    2.5394: real time    2.5626
     EDDAV:  cpu time   58.5529: real time   60.1236
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1149: real time    0.1162
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5968: real time   63.1995

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1426384E-01  (-0.9142811E-02)
 number of electron     851.9999679 magnetization       3.9999997
 augmentation part      163.9909558 magnetization       0.8739175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25970.37515051
  -exchange      EXHF   =      2656.22639994
  -V(xc)+E(xc)   XCENC  =      3211.65111090
  PAW double counting   =    103038.02859595  -102088.73790028
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.58635537
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07912465 eV

  energy without entropy =    -1172.07912465  energy(sigma->0) =    -1172.07912465
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3160: real time    0.3197
    SETDIJ:  cpu time    2.4307: real time    2.4426
     EDDAV:  cpu time   60.0563: real time   60.7212
       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   62.9272: real time   63.6076

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) :-0.2765241E-03  (-0.5412810E-03)
 number of electron     851.9999680 magnetization       3.9999997
 augmentation part      163.9904433 magnetization       0.8749259

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25970.87031259
  -exchange      EXHF   =      2656.25566302
  -V(xc)+E(xc)   XCENC  =      3211.66618538
  PAW double counting   =    103046.84525550  -102097.47977940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.21058780
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07940118 eV

  energy without entropy =    -1172.07940118  energy(sigma->0) =    -1172.07940118
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3220: real time    0.3226
    SETDIJ:  cpu time    2.4928: real time    2.4942
     EDDAV:  cpu time   58.3193: real time   59.1831
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1170: real time    0.1183
    MIXING:  cpu time    0.0015: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2534: real time   62.1204

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.4451140E-06  (-0.1251011E-03)
 number of electron     851.9999681 magnetization       3.9999997
 augmentation part      163.9902384 magnetization       0.8751039

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.12181211
  -exchange      EXHF   =      2656.26108561
  -V(xc)+E(xc)   XCENC  =      3211.67467008
  PAW double counting   =    103051.57610715  -102102.17065314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.01297303
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07940073 eV

  energy without entropy =    -1172.07940073  energy(sigma->0) =    -1172.07940073
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3189: real time    0.3206
    SETDIJ:  cpu time    2.4466: real time    2.4541
     EDDAV:  cpu time   60.8340: real time   61.7893
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1251
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   63.7266: real time   64.6923

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.3694618E-04  (-0.5768306E-04)
 number of electron     851.9999681 magnetization       3.9999997
 augmentation part      163.9904757 magnetization       0.8752248

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.27059077
  -exchange      EXHF   =      2656.26821806
  -V(xc)+E(xc)   XCENC  =      3211.67978617
  PAW double counting   =    103054.37313982  -102104.94369369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.90047199
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07943768 eV

  energy without entropy =    -1172.07943768  energy(sigma->0) =    -1172.07943768
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3214: real time    0.3238
    SETDIJ:  cpu time    2.4497: real time    2.4531
     EDDAV:  cpu time   59.9520: real time   60.5742
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1227
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8474: real time   63.4761

 eigenvalue-minimisations  :  2576
 total energy-change (2. order) :-0.4502687E-04  (-0.2932160E-04)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9909842 magnetization       0.8754284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.36012084
  -exchange      EXHF   =      2656.26729138
  -V(xc)+E(xc)   XCENC  =      3211.68198849
  PAW double counting   =    103056.04925478  -102106.60764715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.82442407
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07948271 eV

  energy without entropy =    -1172.07948271  energy(sigma->0) =    -1172.07948271
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3203: real time    0.3267
    SETDIJ:  cpu time    2.4308: real time    2.4551
     EDDAV:  cpu time   60.1909: real time   61.0148
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1197
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   63.0637: real time   63.9191

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.5164661E-04  (-0.9775901E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9913142 magnetization       0.8756567

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.41109631
  -exchange      EXHF   =      2656.26360089
  -V(xc)+E(xc)   XCENC  =      3211.68285948
  PAW double counting   =    103056.97572069  -102107.53087709
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.77391674
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07953435 eV

  energy without entropy =    -1172.07953435  energy(sigma->0) =    -1172.07953435
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3179: real time    0.3185
    SETDIJ:  cpu time    2.4406: real time    2.4486
     EDDAV:  cpu time   59.5796: real time   60.4434
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1238: real time    0.1256
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   62.4651: real time   63.3391

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) :-0.4715884E-04  (-0.6391497E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9914804 magnetization       0.8757421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.43148155
  -exchange      EXHF   =      2656.26238632
  -V(xc)+E(xc)   XCENC  =      3211.68327922
  PAW double counting   =    103057.45450081  -102108.01309911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.74934192
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07958151 eV

  energy without entropy =    -1172.07958151  energy(sigma->0) =    -1172.07958151
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3194: real time    0.3220
    SETDIJ:  cpu time    2.4545: real time    2.4781
     EDDAV:  cpu time   58.6994: real time   59.2848
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1209
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.5964: real time   62.2081

 eigenvalue-minimisations  :  1968
 total energy-change (2. order) :-0.4077212E-04  (-0.4486178E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9916184 magnetization       0.8757532

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.44012742
  -exchange      EXHF   =      2656.26177597
  -V(xc)+E(xc)   XCENC  =      3211.68345558
  PAW double counting   =    103057.68888690  -102108.25213932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.73564871
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07962228 eV

  energy without entropy =    -1172.07962228  energy(sigma->0) =    -1172.07962228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3206: real time    0.3211
    SETDIJ:  cpu time    2.4512: real time    2.4943
     EDDAV:  cpu time   59.7310: real time   60.5605
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1263
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6292: real time   63.5044

 eigenvalue-minimisations  :  1904
 total energy-change (2. order) :-0.3363792E-04  (-0.3526998E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9916237 magnetization       0.8757912

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.44614201
  -exchange      EXHF   =      2656.26068988
  -V(xc)+E(xc)   XCENC  =      3211.68344090
  PAW double counting   =    103057.81938068  -102108.38624784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.72495225
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07965592 eV

  energy without entropy =    -1172.07965592  energy(sigma->0) =    -1172.07965592
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3225: real time    0.3245
    SETDIJ:  cpu time    2.4604: real time    2.4906
     EDDAV:  cpu time   58.0970: real time   58.7177
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1212
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0034: real time   61.6563

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) :-0.2718708E-04  (-0.2886147E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9916852 magnetization       0.8758064

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.44867603
  -exchange      EXHF   =      2656.25993151
  -V(xc)+E(xc)   XCENC  =      3211.68336403
  PAW double counting   =    103057.89700874  -102108.46645888
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.71902720
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07968311 eV

  energy without entropy =    -1172.07968311  energy(sigma->0) =    -1172.07968311
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3183: real time    0.3186
    SETDIJ:  cpu time    2.4459: real time    2.4467
     EDDAV:  cpu time   58.3939: real time   59.8793
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1239: real time    0.1239
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2842: real time   62.7709

 eigenvalue-minimisations  :  1800
 total energy-change (2. order) :-0.2195823E-04  (-0.2333555E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9916797 magnetization       0.8758102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.45083198
  -exchange      EXHF   =      2656.25981058
  -V(xc)+E(xc)   XCENC  =      3211.68337290
  PAW double counting   =    103057.93534345  -102108.50680958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.71476515
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07970507 eV

  energy without entropy =    -1172.07970507  energy(sigma->0) =    -1172.07970507
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3198: real time    0.3204
    SETDIJ:  cpu time    2.4639: real time    2.4644
     EDDAV:  cpu time   58.6547: real time   60.5341
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1303: real time    0.1332
    MIXING:  cpu time    0.0013: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   61.5709: real time   63.4551

 eigenvalue-minimisations  :  1760
 total energy-change (2. order) :-0.1772215E-04  (-0.1937010E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9917052 magnetization       0.8758098

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.45244644
  -exchange      EXHF   =      2656.25993993
  -V(xc)+E(xc)   XCENC  =      3211.68340479
  PAW double counting   =    103057.96292280  -102108.53573264
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.71198594
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07972279 eV

  energy without entropy =    -1172.07972279  energy(sigma->0) =    -1172.07972279
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3573: real time    0.3619
    SETDIJ:  cpu time    2.4298: real time    2.4762
     EDDAV:  cpu time   57.9382: real time   58.9904
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1190
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8464: real time   61.9497

 eigenvalue-minimisations  :  1672
 total energy-change (2. order) :-0.1436120E-04  (-0.1601493E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9916976 magnetization       0.8758101

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.45515375
  -exchange      EXHF   =      2656.26004187
  -V(xc)+E(xc)   XCENC  =      3211.68346595
  PAW double counting   =    103057.98143937  -102108.55507699
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.70862832
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07973715 eV

  energy without entropy =    -1172.07973715  energy(sigma->0) =    -1172.07973715
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3172: real time    0.3185
    SETDIJ:  cpu time    2.4387: real time    2.4414
     EDDAV:  cpu time   59.0207: real time   60.7273
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1154: real time    0.1173
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8942: real time   63.6067

 eigenvalue-minimisations  :  1632
 total energy-change (2. order) :-0.1161796E-04  (-0.1322638E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9917101 magnetization       0.8758121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.45761153
  -exchange      EXHF   =      2656.26018174
  -V(xc)+E(xc)   XCENC  =      3211.68352911
  PAW double counting   =    103058.00046806  -102108.57453925
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.70595161
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07974877 eV

  energy without entropy =    -1172.07974877  energy(sigma->0) =    -1172.07974877
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3157: real time    0.3195
    SETDIJ:  cpu time    2.4212: real time    2.4427
     EDDAV:  cpu time   58.1485: real time   59.3169
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8863: real time   62.0800

 eigenvalue-minimisations  :  1544
 total energy-change (2. order) :-0.9420794E-05  (-0.1093594E-05)
 number of electron     851.9999682 magnetization       3.9999997
 augmentation part      163.9917101 magnetization       0.8758121

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -58003.10294816
  -Hartree energ DENC   =    -25971.46027886
  -exchange      EXHF   =      2656.26033809
  -V(xc)+E(xc)   XCENC  =      3211.68360545
  PAW double counting   =    103058.01354566  -102108.58792679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.70321645
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.07975819 eV

  energy without entropy =    -1172.07975819  energy(sigma->0) =    -1172.07975819
  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 -72.0854       3 -72.6917       4 -72.5622       5 -72.5162
       6 -72.6926       7 -72.5162       8 -72.5623       9 -72.0747      10 -72.0740
      11 -72.3547      12 -72.5494      13 -72.5787      14 -72.5140      15 -72.5791
      16 -72.5495      17 -72.5139      18 -72.3830      19 -72.4014      20 -72.4858
      21 -72.5533      22 -72.5531      23 -72.5221      24 -72.4015      25 -72.3827
      26 -72.4857      27 -72.6666      28 -72.5301      29 -72.4996      30 -72.6978
      31 -72.5426      32 -72.5428      33 -72.6668      34 -72.4996      35 -72.5301
      36 -64.9549      37 -64.0776      38 -64.0769      39 -64.3124      40 -64.2190
      41 -64.1905      42 -64.3128      43 -64.1907      44 -64.2190      45 -63.5280
      46 -63.5254      47 -63.7350      48 -64.4335      49 -64.5325      50 -64.2140
      51 -64.5329      52 -64.4346      53 -64.2137      54 -65.5079      55 -64.1230
      56 -64.1232      57 -64.6077      58 -64.2037      59 -64.1753      60 -64.6092
      61 -64.1752      62 -64.2040      63 -65.5979      64 -64.2067      65 -64.1080
      66 -64.3158      67 -64.2133      68 -64.2138      69 -65.5958      70 -64.1083
      71 -64.2071      72 -64.1987      73 -64.2469      74 -64.1853      75 -64.2786
      76 -64.2783      77 -64.2108      78 -64.2469      79 -64.1989      80 -64.1851
      81 -64.0608      82 -64.1588      83 -64.1429      84 -64.2418      85 -64.2042
      86 -64.2044      87 -64.0597      88 -64.1426      89 -64.1587      90 -64.0320
      91 -64.0757      92 -64.1353      93 -64.2208      94 -64.2204      95 -64.1724
      96 -64.0762      97 -64.0320      98 -64.1353      99 -63.8405     100 -63.8394
     101 -64.0880     102 -64.1913     103 -64.2059     104 -64.1637     105 -64.2062
     106 -64.1910     107 -64.1636
 
 
 
 E-fermi :   2.6796     XC(G=0):  -8.7494     alpha+bet :-12.3988

 Fermi energy:         2.6795941481

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6639      1.00000
      2     -58.6462      1.00000
      3     -58.6408      1.00000
      4     -58.6112      1.00000
      5     -58.6104      1.00000
      6     -58.5435      1.00000
      7     -58.5431      1.00000
      8     -58.5245      1.00000
      9     -58.5234      1.00000
     10     -58.5196      1.00000
     11     -58.5191      1.00000
     12     -58.5061      1.00000
     13     -58.5045      1.00000
     14     -58.5005      1.00000
     15     -58.4981      1.00000
     16     -58.4880      1.00000
     17     -58.4876      1.00000
     18     -58.4855      1.00000
     19     -58.4800      1.00000
     20     -58.4780      1.00000
     21     -58.4672      1.00000
     22     -58.4620      1.00000
     23     -58.4574      1.00000
     24     -58.4573      1.00000
     25     -58.4387      1.00000
     26     -58.4370      1.00000
     27     -58.3598      1.00000
     28     -58.3597      1.00000
     29     -58.3410      1.00000
     30     -58.3406      1.00000
     31     -58.3149      1.00000
     32     -58.0598      1.00000
     33     -58.0593      1.00000
     34     -58.0241      1.00000
     35     -58.0230      1.00000
     36     -33.4656      1.00000
     37     -33.4603      1.00000
     38     -33.4258      1.00000
     39     -33.3779      1.00000
     40     -33.3607      1.00000
     41     -33.3521      1.00000
     42     -33.3380      1.00000
     43     -33.3228      1.00000
     44     -33.3167      1.00000
     45     -33.3001      1.00000
     46     -33.2987      1.00000
     47     -33.2957      1.00000
     48     -33.2876      1.00000
     49     -33.2760      1.00000
     50     -33.2670      1.00000
     51     -33.2666      1.00000
     52     -33.2559      1.00000
     53     -33.2485      1.00000
     54     -33.2465      1.00000
     55     -33.2446      1.00000
     56     -33.2406      1.00000
     57     -33.2285      1.00000
     58     -33.2162      1.00000
     59     -33.2132      1.00000
     60     -33.2104      1.00000
     61     -33.2008      1.00000
     62     -33.1959      1.00000
     63     -33.1950      1.00000
     64     -33.1923      1.00000
     65     -33.1870      1.00000
     66     -33.1793      1.00000
     67     -33.1780      1.00000
     68     -33.1763      1.00000
     69     -33.1698      1.00000
     70     -33.1660      1.00000
     71     -33.1517      1.00000
     72     -33.1397      1.00000
     73     -33.1381      1.00000
     74     -33.1349      1.00000
     75     -33.1295      1.00000
     76     -33.1284      1.00000
     77     -33.1273      1.00000
     78     -33.1198      1.00000
     79     -33.1189      1.00000
     80     -33.1146      1.00000
     81     -33.1094      1.00000
     82     -33.1084      1.00000
     83     -33.1074      1.00000
     84     -33.0978      1.00000
     85     -33.0944      1.00000
     86     -33.0930      1.00000
     87     -33.0874      1.00000
     88     -33.0813      1.00000
     89     -33.0747      1.00000
     90     -33.0715      1.00000
     91     -33.0579      1.00000
     92     -33.0477      1.00000
     93     -33.0471      1.00000
     94     -33.0406      1.00000
     95     -33.0392      1.00000
     96     -33.0301      1.00000
     97     -33.0276      1.00000
     98     -33.0258      1.00000
     99     -33.0221      1.00000
    100     -33.0190      1.00000
    101     -33.0142      1.00000
    102     -33.0071      1.00000
    103     -32.9985      1.00000
    104     -32.9917      1.00000
    105     -32.9908      1.00000
    106     -32.9804      1.00000
    107     -32.9794      1.00000
    108     -32.9720      1.00000
    109     -32.9656      1.00000
    110     -32.9622      1.00000
    111     -32.9572      1.00000
    112     -32.9509      1.00000
    113     -32.9472      1.00000
    114     -32.9405      1.00000
    115     -32.9383      1.00000
    116     -32.9310      1.00000
    117     -32.9297      1.00000
    118     -32.9295      1.00000
    119     -32.9154      1.00000
    120     -32.9134      1.00000
    121     -32.9098      1.00000
    122     -32.9043      1.00000
    123     -32.9035      1.00000
    124     -32.9004      1.00000
    125     -32.9000      1.00000
    126     -32.8804      1.00000
    127     -32.8791      1.00000
    128     -32.8669      1.00000
    129     -32.8212      1.00000
    130     -32.7831      1.00000
    131     -32.6892      1.00000
    132     -32.6876      1.00000
    133     -32.6593      1.00000
    134     -32.6321      1.00000
    135     -32.6208      1.00000
    136     -32.6189      1.00000
    137     -32.6163      1.00000
    138     -32.6153      1.00000
    139     -32.5089      1.00000
    140     -32.4982      1.00000
    141     -17.7610      1.00000
    142     -17.4647      1.00000
    143     -17.2029      1.00000
    144     -17.1318      1.00000
    145     -16.9356      1.00000
    146     -16.8582      1.00000
    147     -16.8070      1.00000
    148     -16.7989      1.00000
    149     -16.6897      1.00000
    150     -16.6476      1.00000
    151     -16.6197      1.00000
    152     -16.5666      1.00000
    153     -16.5351      1.00000
    154     -16.5184      1.00000
    155     -16.3624      1.00000
    156     -16.3013      1.00000
    157     -16.2619      1.00000
    158     -16.2563      1.00000
    159     -16.1633      1.00000
    160     -16.1410      1.00000
    161     -16.1030      1.00000
    162     -16.0706      1.00000
    163     -16.0592      1.00000
    164     -16.0338      1.00000
    165     -16.0277      1.00000
    166     -15.9966      1.00000
    167     -15.9732      1.00000
    168     -15.9553      1.00000
    169     -15.9449      1.00000
    170     -15.9332      1.00000
    171     -15.9238      1.00000
    172     -15.9105      1.00000
    173     -15.9103      1.00000
    174     -15.8973      1.00000
    175     -15.8671      1.00000
    176     -15.8667      1.00000
    177     -15.8552      1.00000
    178     -15.8507      1.00000
    179     -15.8392      1.00000
    180     -15.8086      1.00000
    181     -15.7786      1.00000
    182     -15.7743      1.00000
    183     -15.7538      1.00000
    184     -15.7138      1.00000
    185     -15.7083      1.00000
    186     -15.6616      1.00000
    187     -15.6564      1.00000
    188     -15.6491      1.00000
    189     -15.6430      1.00000
    190     -15.6379      1.00000
    191     -15.6158      1.00000
    192     -15.6059      1.00000
    193     -15.5977      1.00000
    194     -15.5813      1.00000
    195     -15.5492      1.00000
    196     -15.5450      1.00000
    197     -15.5237      1.00000
    198     -15.5151      1.00000
    199     -15.5145      1.00000
    200     -15.5082      1.00000
    201     -15.4811      1.00000
    202     -15.4731      1.00000
    203     -15.4630      1.00000
    204     -15.4456      1.00000
    205     -15.4298      1.00000
    206     -15.3768      1.00000
    207     -15.3744      1.00000
    208     -15.3387      1.00000
    209     -15.3240      1.00000
    210     -15.2858      1.00000
    211     -14.8696      1.00000
    212     -14.7979      1.00000
    213      -3.3326      1.00000
    214      -3.2340      1.00000
    215      -3.1025      1.00000
    216      -3.0969      1.00000
    217      -3.0804      1.00000
    218      -3.0734      1.00000
    219      -3.0409      1.00000
    220      -3.0252      1.00000
    221      -3.0039      1.00000
    222      -2.9722      1.00000
    223      -2.9569      1.00000
    224      -2.9516      1.00000
    225      -2.9473      1.00000
    226      -2.9287      1.00000
    227      -2.9145      1.00000
    228      -2.9035      1.00000
    229      -2.8504      1.00000
    230      -2.8390      1.00000
    231      -2.8235      1.00000
    232      -2.7780      1.00000
    233      -2.7474      1.00000
    234      -2.7123      1.00000
    235      -2.6217      1.00000
    236      -2.6148      1.00000
    237      -2.5981      1.00000
    238      -2.5409      1.00000
    239      -2.4894      1.00000
    240      -2.4874      1.00000
    241      -2.4509      1.00000
    242      -2.4216      1.00000
    243      -2.2991      1.00000
    244      -2.2982      1.00000
    245      -2.1922      1.00000
    246      -2.1515      1.00000
    247      -2.1288      1.00000
    248      -2.0895      1.00000
    249      -2.0788      1.00000
    250      -2.0276      1.00000
    251      -2.0180      1.00000
    252      -2.0125      1.00000
    253      -1.9905      1.00000
    254      -1.9780      1.00000
    255      -1.9779      1.00000
    256      -1.9542      1.00000
    257      -1.9264      1.00000
    258      -1.9163      1.00000
    259      -1.9058      1.00000
    260      -1.8920      1.00000
    261      -1.8742      1.00000
    262      -1.8731      1.00000
    263      -1.8666      1.00000
    264      -1.8435      1.00000
    265      -1.8377      1.00000
    266      -1.8291      1.00000
    267      -1.8192      1.00000
    268      -1.7959      1.00000
    269      -1.7823      1.00000
    270      -1.7802      1.00000
    271      -1.7345      1.00000
    272      -1.7187      1.00000
    273      -1.6932      1.00000
    274      -1.6781      1.00000
    275      -1.6268      1.00000
    276      -1.5996      1.00000
    277      -1.5140      1.00000
    278      -1.4935      1.00000
    279      -1.4790      1.00000
    280      -1.4743      1.00000
    281      -1.4565      1.00000
    282      -1.4387      1.00000
    283      -1.3866      1.00000
    284      -1.3724      1.00000
    285      -1.3693      1.00000
    286      -1.3437      1.00000
    287      -1.3273      1.00000
    288      -1.2989      1.00000
    289      -1.2729      1.00000
    290      -1.2596      1.00000
    291      -1.2430      1.00000
    292      -1.2240      1.00000
    293      -1.2006      1.00000
    294      -1.1935      1.00000
    295      -1.1900      1.00000
    296      -1.1709      1.00000
    297      -1.1595      1.00000
    298      -1.1556      1.00000
    299      -1.1469      1.00000
    300      -1.1422      1.00000
    301      -1.1391      1.00000
    302      -1.1389      1.00000
    303      -1.1264      1.00000
    304      -1.1082      1.00000
    305      -1.0975      1.00000
    306      -1.0861      1.00000
    307      -1.0841      1.00000
    308      -1.0789      1.00000
    309      -1.0627      1.00000
    310      -1.0510      1.00000
    311      -1.0460      1.00000
    312      -1.0458      1.00000
    313      -1.0386      1.00000
    314      -1.0141      1.00000
    315      -1.0036      1.00000
    316      -0.9912      1.00000
    317      -0.9898      1.00000
    318      -0.9511      1.00000
    319      -0.9348      1.00000
    320      -0.8721      1.00000
    321      -0.8474      1.00000
    322      -0.8138      1.00000
    323      -0.7783      1.00000
    324      -0.7439      1.00000
    325      -0.7082      1.00000
    326      -0.6890      1.00000
    327      -0.6877      1.00000
    328      -0.5809      1.00000
    329      -0.5214      1.00000
    330      -0.5199      1.00000
    331      -0.2837      1.00000
    332      -0.2807      1.00000
    333      -0.2352      1.00000
    334      -0.2217      1.00000
    335      -0.1834      1.00000
    336      -0.1753      1.00000
    337      -0.1519      1.00000
    338      -0.1461      1.00000
    339      -0.1404      1.00000
    340      -0.1385      1.00000
    341      -0.1107      1.00000
    342      -0.1067      1.00000
    343      -0.0896      1.00000
    344      -0.0889      1.00000
    345      -0.0665      1.00000
    346      -0.0268      1.00000
    347      -0.0068      1.00000
    348       0.0485      1.00000
    349       0.0611      1.00000
    350       0.1345      1.00000
    351       0.1568      1.00000
    352       0.3450      1.00000
    353       0.3676      1.00000
    354       0.3885      1.00000
    355       0.4135      1.00000
    356       0.4195      1.00000
    357       0.4259      1.00000
    358       0.4389      1.00000
    359       0.4404      1.00000
    360       0.4490      1.00000
    361       0.4707      1.00000
    362       0.5019      1.00000
    363       0.5097      1.00000
    364       0.5237      1.00000
    365       0.5380      1.00000
    366       0.5476      1.00000
    367       0.5753      1.00000
    368       0.6016      1.00000
    369       0.6192      1.00000
    370       0.6327      1.00000
    371       0.6352      1.00000
    372       0.6940      1.00000
    373       0.7094      1.00000
    374       0.7197      1.00000
    375       0.7409      1.00000
    376       0.8175      1.00000
    377       0.8796      1.00000
    378       0.9196      1.00000
    379       0.9831      1.00000
    380       1.0465      1.00000
    381       1.0486      1.00000
    382       1.0714      1.00000
    383       1.1383      1.00000
    384       1.1423      1.00000
    385       1.1591      1.00000
    386       1.1668      1.00000
    387       1.1983      1.00000
    388       1.2139      1.00000
    389       1.2413      1.00000
    390       1.2764      1.00000
    391       1.2790      1.00000
    392       1.2894      1.00000
    393       1.3009      1.00000
    394       1.3019      1.00000
    395       1.3052      1.00000
    396       1.3213      1.00000
    397       1.3384      1.00000
    398       1.3528      1.00000
    399       1.3607      1.00000
    400       1.3933      1.00000
    401       1.3946      1.00000
    402       1.4221      1.00000
    403       1.4275      1.00000
    404       1.4497      1.00000
    405       1.4560      1.00000
    406       1.4794      1.00000
    407       1.4829      1.00000
    408       1.4897      1.00000
    409       1.5171      1.00000
    410       1.5672      1.00000
    411       1.6533      1.00000
    412       1.7504      1.00000
    413       1.7561      1.00000
    414       1.7788      1.00000
    415       1.8310      1.00000
    416       1.8357      1.00000
    417       1.8985      1.00000
    418       1.9036      1.00000
    419       1.9158      1.00000
    420       1.9469      1.00000
    421       1.9623      1.00000
    422       1.9789      1.00000
    423       2.0403      1.00000
    424       2.0500      1.00000
    425       2.0784      1.00000
    426       2.1040      1.00000
    427       2.1193      1.00000
    428       2.1260      1.00000
    429       5.8964      0.00000
    430       6.2472      0.00000
    431       6.3366      0.00000
    432       6.6934      0.00000
    433       6.8079      0.00000
    434       6.8232      0.00000
    435       6.8296      0.00000
    436       6.8566      0.00000
    437       6.8641      0.00000
    438       6.8709      0.00000
    439       6.8775      0.00000
    440       6.9055      0.00000
    441       7.0037      0.00000
    442       7.0080      0.00000
    443       7.0103      0.00000
    444       7.0176      0.00000
    445       7.0294      0.00000
    446       7.0343      0.00000
    447       7.0491      0.00000
    448       7.0491      0.00000
    449       7.0728      0.00000
    450       7.0841      0.00000
    451       7.0971      0.00000
    452       7.1003      0.00000
    453       7.1045      0.00000
    454       7.1212      0.00000
    455       7.1661      0.00000
    456       7.2057      0.00000
    457       7.2206      0.00000
    458       7.2254      0.00000
    459       7.2335      0.00000
    460       7.2478      0.00000
    461       7.2497      0.00000
    462       7.2649      0.00000
    463       7.2652      0.00000
    464       7.2902      0.00000
    465       7.2997      0.00000
    466       7.3069      0.00000
    467       7.3087      0.00000
    468       7.3569      0.00000
    469       7.3683      0.00000
    470       7.3902      0.00000
    471       7.4061      0.00000
    472       7.4100      0.00000
    473       7.4163      0.00000
    474       7.4300      0.00000
    475       7.4400      0.00000
    476       7.4563      0.00000
    477       7.4584      0.00000
    478       7.4719      0.00000
    479       7.4825      0.00000
    480       7.4866      0.00000
    481       7.4894      0.00000
    482       7.5107      0.00000
    483       7.5275      0.00000
    484       7.5427      0.00000
    485       7.5666      0.00000
    486       7.5739      0.00000
    487       7.5871      0.00000
    488       7.6138      0.00000
    489       7.6661      0.00000
    490       7.6720      0.00000
    491       7.6973      0.00000
    492       7.7316      0.00000
    493       7.7513      0.00000
    494       7.7519      0.00000
    495       7.7573      0.00000
    496       7.7880      0.00000
    497       7.8542      0.00000
    498       7.8577      0.00000
    499       7.8701      0.00000
    500       7.8844      0.00000
    501       7.8930      0.00000
    502       7.9628      0.00000
    503       7.9697      0.00000
    504       7.9961      0.00000
    505       7.9971      0.00000
    506       8.0514      0.00000
    507       8.0793      0.00000
    508       8.1035      0.00000
    509       8.1592      0.00000
    510       8.2194      0.00000
    511       8.2384      0.00000
    512       8.2621      0.00000
    513       8.2633      0.00000
    514       8.2806      0.00000
    515       8.3316      0.00000
    516       8.3808      0.00000
    517       8.3839      0.00000
    518       8.3987      0.00000
    519       8.4098      0.00000
    520       8.4123      0.00000
    521       8.4151      0.00000
    522       8.4544      0.00000
    523       8.4640      0.00000
    524       8.4700      0.00000
    525       8.4866      0.00000
    526       8.5109      0.00000
    527       8.5220      0.00000
    528       8.5741      0.00000
    529       8.6090      0.00000
    530       8.6559      0.00000
    531       8.6650      0.00000
    532       8.6972      0.00000
    533       8.7219      0.00000
    534       8.7761      0.00000
    535       8.8309      0.00000
    536       8.8901      0.00000
    537       9.0307      0.00000
    538       9.0561      0.00000
    539       9.0803      0.00000
    540       9.1238      0.00000
    541       9.1376      0.00000
    542       9.1769      0.00000
    543       9.1815      0.00000
    544       9.2206      0.00000
    545       9.2513      0.00000
    546       9.5533      0.00000
    547       9.6270      0.00000
    548       9.6611      0.00000
    549       9.7154      0.00000
    550       9.7247      0.00000
    551       9.7461      0.00000
    552       9.7719      0.00000
    553       9.7921      0.00000
    554       9.8186      0.00000
    555       9.8206      0.00000
    556       9.8323      0.00000
    557       9.8415      0.00000
    558       9.9029      0.00000
    559       9.9065      0.00000
    560       9.9327      0.00000
    561       9.9848      0.00000
    562       9.9969      0.00000
    563      10.0216      0.00000
    564      10.0397      0.00000
    565      10.0617      0.00000
    566      10.0640      0.00000
    567      10.0913      0.00000
    568      10.1044      0.00000
 Fermi energy:         2.6795941481

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7003      1.00000
      2     -58.6966      1.00000
      3     -58.6693      1.00000
      4     -58.6678      1.00000
      5     -58.6586      1.00000
      6     -58.5468      1.00000
      7     -58.5464      1.00000
      8     -58.5288      1.00000
      9     -58.5281      1.00000
     10     -58.5216      1.00000
     11     -58.5212      1.00000
     12     -58.5086      1.00000
     13     -58.5070      1.00000
     14     -58.5023      1.00000
     15     -58.5001      1.00000
     16     -58.4902      1.00000
     17     -58.4898      1.00000
     18     -58.4864      1.00000
     19     -58.4830      1.00000
     20     -58.4818      1.00000
     21     -58.4695      1.00000
     22     -58.4632      1.00000
     23     -58.4598      1.00000
     24     -58.4597      1.00000
     25     -58.4397      1.00000
     26     -58.4379      1.00000
     27     -58.3640      1.00000
     28     -58.3639      1.00000
     29     -58.3451      1.00000
     30     -58.3448      1.00000
     31     -58.3177      1.00000
     32     -58.0794      1.00000
     33     -58.0785      1.00000
     34     -58.0547      1.00000
     35     -58.0539      1.00000
     36     -33.5050      1.00000
     37     -33.5003      1.00000
     38     -33.4528      1.00000
     39     -33.4005      1.00000
     40     -33.3903      1.00000
     41     -33.3885      1.00000
     42     -33.3417      1.00000
     43     -33.3354      1.00000
     44     -33.3258      1.00000
     45     -33.3212      1.00000
     46     -33.3044      1.00000
     47     -33.3034      1.00000
     48     -33.3017      1.00000
     49     -33.2990      1.00000
     50     -33.2907      1.00000
     51     -33.2855      1.00000
     52     -33.2793      1.00000
     53     -33.2778      1.00000
     54     -33.2745      1.00000
     55     -33.2640      1.00000
     56     -33.2617      1.00000
     57     -33.2610      1.00000
     58     -33.2380      1.00000
     59     -33.2315      1.00000
     60     -33.2296      1.00000
     61     -33.2204      1.00000
     62     -33.2091      1.00000
     63     -33.2042      1.00000
     64     -33.2018      1.00000
     65     -33.1976      1.00000
     66     -33.1901      1.00000
     67     -33.1895      1.00000
     68     -33.1842      1.00000
     69     -33.1768      1.00000
     70     -33.1743      1.00000
     71     -33.1576      1.00000
     72     -33.1440      1.00000
     73     -33.1438      1.00000
     74     -33.1395      1.00000
     75     -33.1340      1.00000
     76     -33.1335      1.00000
     77     -33.1307      1.00000
     78     -33.1237      1.00000
     79     -33.1221      1.00000
     80     -33.1192      1.00000
     81     -33.1141      1.00000
     82     -33.1137      1.00000
     83     -33.1123      1.00000
     84     -33.1028      1.00000
     85     -33.0982      1.00000
     86     -33.0978      1.00000
     87     -33.0912      1.00000
     88     -33.0850      1.00000
     89     -33.0795      1.00000
     90     -33.0765      1.00000
     91     -33.0607      1.00000
     92     -33.0524      1.00000
     93     -33.0516      1.00000
     94     -33.0452      1.00000
     95     -33.0433      1.00000
     96     -33.0330      1.00000
     97     -33.0311      1.00000
     98     -33.0279      1.00000
     99     -33.0275      1.00000
    100     -33.0220      1.00000
    101     -33.0177      1.00000
    102     -33.0108      1.00000
    103     -33.0014      1.00000
    104     -32.9984      1.00000
    105     -32.9969      1.00000
    106     -32.9864      1.00000
    107     -32.9826      1.00000
    108     -32.9770      1.00000
    109     -32.9675      1.00000
    110     -32.9662      1.00000
    111     -32.9599      1.00000
    112     -32.9555      1.00000
    113     -32.9510      1.00000
    114     -32.9503      1.00000
    115     -32.9411      1.00000
    116     -32.9366      1.00000
    117     -32.9355      1.00000
    118     -32.9343      1.00000
    119     -32.9202      1.00000
    120     -32.9167      1.00000
    121     -32.9140      1.00000
    122     -32.9090      1.00000
    123     -32.9071      1.00000
    124     -32.9052      1.00000
    125     -32.9032      1.00000
    126     -32.8843      1.00000
    127     -32.8830      1.00000
    128     -32.8702      1.00000
    129     -32.8464      1.00000
    130     -32.8103      1.00000
    131     -32.6998      1.00000
    132     -32.6985      1.00000
    133     -32.6926      1.00000
    134     -32.6700      1.00000
    135     -32.6515      1.00000
    136     -32.6487      1.00000
    137     -32.6294      1.00000
    138     -32.6275      1.00000
    139     -32.5390      1.00000
    140     -32.5258      1.00000
    141     -17.2241      1.00000
    142     -16.8760      1.00000
    143     -16.8583      1.00000
    144     -16.7903      1.00000
    145     -16.7288      1.00000
    146     -16.6685      1.00000
    147     -16.5931      1.00000
    148     -16.5915      1.00000
    149     -16.5602      1.00000
    150     -16.5241      1.00000
    151     -16.3589      1.00000
    152     -16.3314      1.00000
    153     -16.3193      1.00000
    154     -16.2295      1.00000
    155     -16.1669      1.00000
    156     -16.1092      1.00000
    157     -16.0954      1.00000
    158     -16.0533      1.00000
    159     -16.0348      1.00000
    160     -16.0041      1.00000
    161     -15.9994      1.00000
    162     -15.9932      1.00000
    163     -15.9716      1.00000
    164     -15.9534      1.00000
    165     -15.9346      1.00000
    166     -15.9309      1.00000
    167     -15.9258      1.00000
    168     -15.9058      1.00000
    169     -15.8933      1.00000
    170     -15.8874      1.00000
    171     -15.8866      1.00000
    172     -15.8452      1.00000
    173     -15.8437      1.00000
    174     -15.8370      1.00000
    175     -15.8325      1.00000
    176     -15.7877      1.00000
    177     -15.7858      1.00000
    178     -15.7504      1.00000
    179     -15.7421      1.00000
    180     -15.7268      1.00000
    181     -15.6803      1.00000
    182     -15.6623      1.00000
    183     -15.6510      1.00000
    184     -15.6402      1.00000
    185     -15.6291      1.00000
    186     -15.6170      1.00000
    187     -15.6164      1.00000
    188     -15.5959      1.00000
    189     -15.5919      1.00000
    190     -15.5873      1.00000
    191     -15.5380      1.00000
    192     -15.5365      1.00000
    193     -15.5333      1.00000
    194     -15.5248      1.00000
    195     -15.5064      1.00000
    196     -15.5058      1.00000
    197     -15.4929      1.00000
    198     -15.4624      1.00000
    199     -15.4548      1.00000
    200     -15.4352      1.00000
    201     -15.4193      1.00000
    202     -15.4134      1.00000
    203     -15.3829      1.00000
    204     -15.3551      1.00000
    205     -15.3018      1.00000
    206     -15.2939      1.00000
    207     -15.2776      1.00000
    208     -15.2729      1.00000
    209     -14.9815      1.00000
    210     -14.7200      1.00000
    211     -14.4722      1.00000
    212     -14.2977      1.00000
    213      -3.1080      1.00000
    214      -3.0875      1.00000
    215      -3.0709      1.00000
    216      -3.0693      1.00000
    217      -3.0297      1.00000
    218      -3.0296      1.00000
    219      -2.9980      1.00000
    220      -2.9631      1.00000
    221      -2.9610      1.00000
    222      -2.9445      1.00000
    223      -2.9408      1.00000
    224      -2.9223      1.00000
    225      -2.9099      1.00000
    226      -2.8776      1.00000
    227      -2.8771      1.00000
    228      -2.8637      1.00000
    229      -2.8331      1.00000
    230      -2.8319      1.00000
    231      -2.7589      1.00000
    232      -2.7551      1.00000
    233      -2.7344      1.00000
    234      -2.6888      1.00000
    235      -2.4537      1.00000
    236      -2.4360      1.00000
    237      -2.4080      1.00000
    238      -2.4022      1.00000
    239      -2.3719      1.00000
    240      -2.2974      1.00000
    241      -2.2804      1.00000
    242      -2.2342      1.00000
    243      -2.1873      1.00000
    244      -2.1460      1.00000
    245      -2.0852      1.00000
    246      -2.0668      1.00000
    247      -2.0020      1.00000
    248      -1.9934      1.00000
    249      -1.9868      1.00000
    250      -1.9713      1.00000
    251      -1.9637      1.00000
    252      -1.9491      1.00000
    253      -1.9178      1.00000
    254      -1.9117      1.00000
    255      -1.9014      1.00000
    256      -1.8910      1.00000
    257      -1.8741      1.00000
    258      -1.8719      1.00000
    259      -1.8640      1.00000
    260      -1.8232      1.00000
    261      -1.8162      1.00000
    262      -1.7758      1.00000
    263      -1.7699      1.00000
    264      -1.7612      1.00000
    265      -1.7342      1.00000
    266      -1.7341      1.00000
    267      -1.7051      1.00000
    268      -1.6910      1.00000
    269      -1.6884      1.00000
    270      -1.6456      1.00000
    271      -1.6308      1.00000
    272      -1.6205      1.00000
    273      -1.6162      1.00000
    274      -1.5946      1.00000
    275      -1.4609      1.00000
    276      -1.4428      1.00000
    277      -1.4164      1.00000
    278      -1.3975      1.00000
    279      -1.3636      1.00000
    280      -1.3315      1.00000
    281      -1.3230      1.00000
    282      -1.2974      1.00000
    283      -1.2939      1.00000
    284      -1.2600      1.00000
    285      -1.2496      1.00000
    286      -1.2493      1.00000
    287      -1.2348      1.00000
    288      -1.2182      1.00000
    289      -1.1987      1.00000
    290      -1.1825      1.00000
    291      -1.1745      1.00000
    292      -1.1548      1.00000
    293      -1.1379      1.00000
    294      -1.1319      1.00000
    295      -1.1317      1.00000
    296      -1.1294      1.00000
    297      -1.1223      1.00000
    298      -1.1194      1.00000
    299      -1.0984      1.00000
    300      -1.0976      1.00000
    301      -1.0859      1.00000
    302      -1.0788      1.00000
    303      -1.0702      1.00000
    304      -1.0607      1.00000
    305      -1.0522      1.00000
    306      -1.0440      1.00000
    307      -1.0400      1.00000
    308      -1.0087      1.00000
    309      -0.9982      1.00000
    310      -0.9899      1.00000
    311      -0.9893      1.00000
    312      -0.9665      1.00000
    313      -0.9637      1.00000
    314      -0.9357      1.00000
    315      -0.9175      1.00000
    316      -0.8891      1.00000
    317      -0.8569      1.00000
    318      -0.8121      1.00000
    319      -0.7981      1.00000
    320      -0.7425      1.00000
    321      -0.7304      1.00000
    322      -0.6906      1.00000
    323      -0.6109      1.00000
    324      -0.6011      1.00000
    325      -0.5004      1.00000
    326      -0.4917      1.00000
    327      -0.2384      1.00000
    328      -0.2288      1.00000
    329      -0.1874      1.00000
    330      -0.1676      1.00000
    331      -0.1664      1.00000
    332      -0.1589      1.00000
    333      -0.1493      1.00000
    334      -0.1464      1.00000
    335      -0.1410      1.00000
    336      -0.1011      1.00000
    337      -0.0947      1.00000
    338      -0.0847      1.00000
    339      -0.0773      1.00000
    340      -0.0680      1.00000
    341      -0.0323      1.00000
    342      -0.0109      1.00000
    343       0.0461      1.00000
    344       0.0516      1.00000
    345       0.1201      1.00000
    346       0.1413      1.00000
    347       0.2260      1.00000
    348       0.3977      1.00000
    349       0.4040      1.00000
    350       0.4152      1.00000
    351       0.4432      1.00000
    352       0.4499      1.00000
    353       0.4760      1.00000
    354       0.4868      1.00000
    355       0.4906      1.00000
    356       0.5128      1.00000
    357       0.5148      1.00000
    358       0.5236      1.00000
    359       0.5366      1.00000
    360       0.5641      1.00000
    361       0.5758      1.00000
    362       0.5888      1.00000
    363       0.6289      1.00000
    364       0.6358      1.00000
    365       0.6616      1.00000
    366       0.6720      1.00000
    367       0.7008      1.00000
    368       0.7380      1.00000
    369       0.7464      1.00000
    370       0.8118      1.00000
    371       0.8392      1.00000
    372       0.8415      1.00000
    373       0.8711      1.00000
    374       0.9942      1.00000
    375       1.0041      1.00000
    376       1.1198      1.00000
    377       1.1390      1.00000
    378       1.1551      1.00000
    379       1.1622      1.00000
    380       1.1701      1.00000
    381       1.1918      1.00000
    382       1.2259      1.00000
    383       1.2266      1.00000
    384       1.2537      1.00000
    385       1.2738      1.00000
    386       1.2946      1.00000
    387       1.2992      1.00000
    388       1.3191      1.00000
    389       1.3406      1.00000
    390       1.3440      1.00000
    391       1.3470      1.00000
    392       1.3517      1.00000
    393       1.3550      1.00000
    394       1.3663      1.00000
    395       1.3714      1.00000
    396       1.4154      1.00000
    397       1.4505      1.00000
    398       1.4573      1.00000
    399       1.4650      1.00000
    400       1.4767      1.00000
    401       1.5047      1.00000
    402       1.5492      1.00000
    403       1.5603      1.00000
    404       1.5683      1.00000
    405       1.6074      1.00000
    406       1.6157      1.00000
    407       1.7005      1.00000
    408       1.8313      1.00000
    409       1.8580      1.00000
    410       1.8786      1.00000
    411       1.8956      1.00000
    412       1.9087      1.00000
    413       1.9323      1.00000
    414       1.9431      1.00000
    415       1.9577      1.00000
    416       2.0517      1.00000
    417       2.0580      1.00000
    418       2.0743      1.00000
    419       2.0746      1.00000
    420       2.1106      1.00000
    421       2.1446      1.00000
    422       2.1820      1.00000
    423       2.3430      1.00000
    424       2.4502      1.00000
    425       3.5922      0.00000
    426       3.6011      0.00000
    427       4.4096      0.00000
    428       4.8690      0.00000
    429       5.8893      0.00000
    430       6.2303      0.00000
    431       6.3378      0.00000
    432       6.6734      0.00000
    433       6.7894      0.00000
    434       6.8105      0.00000
    435       6.8216      0.00000
    436       6.8618      0.00000
    437       6.8709      0.00000
    438       6.8746      0.00000
    439       6.8784      0.00000
    440       6.9038      0.00000
    441       6.9884      0.00000
    442       6.9891      0.00000
    443       7.0089      0.00000
    444       7.0142      0.00000
    445       7.0317      0.00000
    446       7.0378      0.00000
    447       7.0382      0.00000
    448       7.0741      0.00000
    449       7.0800      0.00000
    450       7.1024      0.00000
    451       7.1065      0.00000
    452       7.1203      0.00000
    453       7.1217      0.00000
    454       7.1496      0.00000
    455       7.2096      0.00000
    456       7.2153      0.00000
    457       7.2232      0.00000
    458       7.2281      0.00000
    459       7.2410      0.00000
    460       7.2574      0.00000
    461       7.2627      0.00000
    462       7.2636      0.00000
    463       7.2923      0.00000
    464       7.2983      0.00000
    465       7.3036      0.00000
    466       7.3046      0.00000
    467       7.3200      0.00000
    468       7.3616      0.00000
    469       7.3626      0.00000
    470       7.3867      0.00000
    471       7.4056      0.00000
    472       7.4124      0.00000
    473       7.4282      0.00000
    474       7.4569      0.00000
    475       7.4658      0.00000
    476       7.4664      0.00000
    477       7.4791      0.00000
    478       7.4823      0.00000
    479       7.5045      0.00000
    480       7.5071      0.00000
    481       7.5185      0.00000
    482       7.5198      0.00000
    483       7.5358      0.00000
    484       7.5463      0.00000
    485       7.5561      0.00000
    486       7.5788      0.00000
    487       7.5958      0.00000
    488       7.6588      0.00000
    489       7.6660      0.00000
    490       7.6966      0.00000
    491       7.7400      0.00000
    492       7.7462      0.00000
    493       7.7482      0.00000
    494       7.7909      0.00000
    495       7.8106      0.00000
    496       7.8426      0.00000
    497       7.8558      0.00000
    498       7.8694      0.00000
    499       7.8874      0.00000
    500       7.9065      0.00000
    501       7.9142      0.00000
    502       7.9949      0.00000
    503       8.0095      0.00000
    504       8.0234      0.00000
    505       8.0568      0.00000
    506       8.1042      0.00000
    507       8.1219      0.00000
    508       8.1703      0.00000
    509       8.1772      0.00000
    510       8.2387      0.00000
    511       8.2654      0.00000
    512       8.2658      0.00000
    513       8.2807      0.00000
    514       8.3297      0.00000
    515       8.3392      0.00000
    516       8.3891      0.00000
    517       8.4018      0.00000
    518       8.4046      0.00000
    519       8.4127      0.00000
    520       8.4130      0.00000
    521       8.4178      0.00000
    522       8.4606      0.00000
    523       8.4677      0.00000
    524       8.4823      0.00000
    525       8.4903      0.00000
    526       8.5179      0.00000
    527       8.5570      0.00000
    528       8.6239      0.00000
    529       8.6268      0.00000
    530       8.6627      0.00000
    531       8.6741      0.00000
    532       8.7136      0.00000
    533       8.7477      0.00000
    534       8.7801      0.00000
    535       8.8510      0.00000
    536       8.9055      0.00000
    537       9.0290      0.00000
    538       9.0544      0.00000
    539       9.1035      0.00000
    540       9.1241      0.00000
    541       9.1490      0.00000
    542       9.1770      0.00000
    543       9.1920      0.00000
    544       9.2423      0.00000
    545       9.2509      0.00000
    546       9.5789      0.00000
    547       9.6294      0.00000
    548       9.6987      0.00000
    549       9.7201      0.00000
    550       9.7309      0.00000
    551       9.7504      0.00000
    552       9.7775      0.00000
    553       9.7983      0.00000
    554       9.8209      0.00000
    555       9.8219      0.00000
    556       9.8370      0.00000
    557       9.8502      0.00000
    558       9.9029      0.00000
    559       9.9086      0.00000
    560       9.9391      0.00000
    561      10.0026      0.00000
    562      10.0126      0.00000
    563      10.0393      0.00000
    564      10.0490      0.00000
    565      10.0613      0.00000
    566      10.0716      0.00000
    567      10.0978      0.00000
    568      10.1036      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
 -4.774 -19.183   0.006   0.006  -0.002  -0.006  -0.005   0.002
-19.183   7.154   0.002   0.000  -0.002   0.000   0.001  -0.000
  0.006   0.002 -23.078   0.017  -0.001   7.498  -0.012   0.001
  0.006   0.000   0.017 -23.145   0.001  -0.012   7.543  -0.000
 -0.002  -0.002  -0.001   0.001 -23.154   0.001  -0.000   7.550
 -0.006   0.000   7.498  -0.012   0.001   6.405   0.005  -0.000
 -0.005   0.001  -0.012   7.543  -0.000   0.005   6.390   0.000
  0.002  -0.000   0.001  -0.000   7.550  -0.000   0.000   6.384
 -0.000  -0.000  -0.001   0.000   0.004   0.001  -0.000  -0.003
  0.008   0.007   0.016   0.004   0.000  -0.005  -0.004  -0.000
 -0.008  -0.008  -0.005   0.004   0.002   0.002  -0.003  -0.001
  0.000   0.000   0.000  -0.002  -0.004  -0.000   0.001  -0.001
 -0.023  -0.011  -0.009  -0.010  -0.003   0.005   0.002   0.002
 -0.001  -0.000  -0.002   0.000   0.005   0.001  -0.000  -0.004
  0.010   0.009   0.019   0.006   0.000  -0.006  -0.005  -0.000
 -0.010  -0.010  -0.006   0.005   0.002   0.003  -0.004  -0.001
  0.000   0.000   0.000  -0.002  -0.005  -0.000   0.001  -0.001
 -0.029  -0.014  -0.011  -0.012  -0.003   0.006   0.002   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.775 -19.184   0.007   0.007  -0.002  -0.007  -0.006   0.002
-19.184   7.154   0.001   0.000  -0.002   0.001   0.001  -0.000
  0.007   0.001 -23.082   0.016  -0.001   7.500  -0.012   0.001
  0.007   0.000   0.016 -23.147   0.001  -0.012   7.545  -0.000
 -0.002  -0.002  -0.001   0.001 -23.158   0.001  -0.000   7.553
 -0.007   0.001   7.500  -0.012   0.001   6.404   0.005  -0.000
 -0.006   0.001  -0.012   7.545  -0.000   0.005   6.390   0.000
  0.002  -0.000   0.001  -0.000   7.553  -0.000   0.000   6.383
 -0.001  -0.000  -0.001   0.000   0.003   0.001  -0.000  -0.002
  0.008   0.007   0.018   0.004   0.000  -0.006  -0.003  -0.000
 -0.008  -0.008  -0.007   0.004   0.002   0.004  -0.003  -0.001
  0.000   0.000   0.000  -0.002  -0.004  -0.000   0.001  -0.001
 -0.024  -0.011  -0.013  -0.011  -0.003   0.007   0.002   0.002
 -0.001  -0.000  -0.002   0.000   0.004   0.001  -0.000  -0.003
  0.010   0.008   0.021   0.005   0.000  -0.008  -0.004  -0.000
 -0.010  -0.009  -0.009   0.005   0.002   0.005  -0.004  -0.001
  0.000   0.000   0.000  -0.002  -0.005  -0.000   0.001  -0.001
 -0.030  -0.013  -0.016  -0.013  -0.003   0.009   0.003   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.139   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.013  -0.004   0.001  -0.017   0.000  -0.012   0.005
 -0.139   1.533  -0.000   0.001   0.001  -0.034  -0.006   0.006  -0.002   0.137  -0.104   0.024  -0.061   0.001  -0.074   0.054
  0.000  -0.000   1.962   0.000   0.000  -0.081   0.001   0.000   0.000  -0.057   0.012   0.000   0.024   0.000   0.052  -0.010
  0.000   0.001   0.000   1.962   0.000   0.001  -0.082   0.000   0.000   0.002   0.008   0.001   0.052  -0.000  -0.002  -0.007
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.083   0.006   0.000  -0.003   0.051   0.005  -0.005  -0.000   0.002
  0.000  -0.034  -0.081   0.001   0.000   0.221   0.005  -0.000  -0.000  -0.369   0.055   0.001   0.107  -0.000   0.227  -0.028
  0.000  -0.006   0.001  -0.082   0.000   0.005   0.199   0.001   0.001  -0.015   0.003  -0.002   0.251  -0.001   0.009   0.000
  0.000   0.006   0.000   0.000  -0.083  -0.000   0.001   0.208  -0.002   0.001  -0.015   0.312   0.025  -0.002  -0.001   0.010
 -0.000  -0.002   0.000   0.000   0.006  -0.000   0.001  -0.002   2.749   0.017   0.004   0.141   0.023  -1.620  -0.012  -0.002
  0.013   0.137  -0.057   0.002   0.000  -0.369  -0.015   0.001   0.017   3.601  -0.095  -0.003  -0.297  -0.012  -2.222   0.035
 -0.004  -0.104   0.012   0.008  -0.003   0.055   0.003  -0.015   0.004  -0.095   8.837  -0.021   0.060  -0.003   0.033  -5.751
  0.001   0.024   0.000   0.001   0.051   0.001  -0.002   0.312   0.141  -0.003  -0.021   3.311   0.071  -0.085   0.002   0.014
 -0.017  -0.061   0.024   0.052   0.005   0.107   0.251   0.025   0.023  -0.297   0.060   0.071   9.697  -0.016   0.167  -0.011
  0.000   0.001   0.000  -0.000  -0.005  -0.000  -0.001  -0.002  -1.620  -0.012  -0.003  -0.085  -0.016   0.958   0.009   0.002
 -0.012  -0.074   0.052  -0.002  -0.000   0.227   0.009  -0.001  -0.012  -2.222   0.033   0.002   0.167   0.009   1.392  -0.012
  0.005   0.054  -0.010  -0.007   0.002  -0.028   0.000   0.010  -0.002   0.035  -5.751   0.014  -0.011   0.002  -0.012   3.791
 -0.001  -0.017  -0.000  -0.000  -0.047  -0.001   0.001  -0.209  -0.086   0.002   0.014  -2.104  -0.050   0.053  -0.001  -0.010
  0.016   0.010  -0.020  -0.046  -0.004  -0.059  -0.176  -0.018  -0.016   0.166  -0.012  -0.050  -6.369   0.011  -0.102  -0.003
 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   0.006   0.000   0.000   0.000  -0.005  -0.001  -0.000   0.001   0.011  -0.011   0.000  -0.021  -0.001  -0.008   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   0.003   0.000   0.001  -0.001
 -0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.001   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   0.001   0.000   0.000   0.000   0.000  -0.001  -0.000  -0.000
 -0.000  -0.005  -0.000  -0.000  -0.000   0.004   0.000   0.000  -0.001  -0.009   0.008  -0.000   0.014   0.001   0.006  -0.005
 -0.000  -0.001  -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  -0.000  -0.000  -0.000  -0.000   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  -0.001  -0.000   0.000   0.004   0.003  -0.002   0.001  -0.003  -0.013  -0.002   0.001
  0.000   0.011  -0.001   0.001   0.000  -0.009  -0.001  -0.000   0.003   0.024  -0.020   0.001  -0.036  -0.002  -0.021   0.013
 -0.000  -0.011   0.001   0.000   0.000   0.008   0.001   0.000  -0.002  -0.020   0.015  -0.001   0.030   0.001   0.013  -0.010
  0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.001   0.001  -0.001  -0.002  -0.001  -0.003  -0.001   0.000
 -0.001  -0.021   0.003   0.001   0.000   0.014   0.002   0.000  -0.003  -0.036   0.030  -0.001   0.056   0.002   0.024  -0.018
 -0.000  -0.001   0.000  -0.000  -0.001   0.001   0.000   0.001  -0.013  -0.002   0.001  -0.003   0.002   0.013   0.002  -0.001
 -0.000  -0.008   0.001  -0.001  -0.000   0.006   0.001   0.000  -0.002  -0.021   0.013  -0.001   0.024   0.002   0.016  -0.008
  0.000   0.007  -0.001  -0.000  -0.000  -0.005  -0.001  -0.000   0.001   0.013  -0.010   0.000  -0.018  -0.001  -0.008   0.006
 -0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.003  -0.001   0.000  -0.000   0.001   0.003   0.000  -0.000
  0.000   0.014  -0.003  -0.001  -0.000  -0.009  -0.002  -0.000   0.002   0.024  -0.018   0.001  -0.036  -0.002  -0.015   0.011


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.313   1.647  10.187
    2        2.227   6.313   1.646  10.186
    3        2.230   6.321   1.642  10.193
    4        2.230   6.320   1.621  10.171
    5        2.230   6.320   1.621  10.171
    6        2.230   6.321   1.642  10.193
    7        2.230   6.320   1.621  10.171
    8        2.230   6.320   1.621  10.171
    9        2.232   6.323   1.643  10.198
   10        2.232   6.323   1.643  10.198
   11        2.232   6.322   1.618  10.171
   12        2.229   6.318   1.617  10.164
   13        2.229   6.318   1.618  10.165
   14        2.229   6.318   1.617  10.164
   15        2.229   6.318   1.618  10.165
   16        2.229   6.318   1.617  10.164
   17        2.229   6.318   1.617  10.164
   18        2.230   6.318   1.619  10.168
   19        2.230   6.318   1.619  10.168
   20        2.229   6.318   1.615  10.162
   21        2.229   6.318   1.617  10.165
   22        2.229   6.318   1.617  10.165
   23        2.229   6.318   1.616  10.164
   24        2.230   6.318   1.619  10.168
   25        2.230   6.318   1.619  10.168
   26        2.229   6.318   1.615  10.162
   27        2.234   6.326   1.638  10.199
   28        2.229   6.317   1.615  10.161
   29        2.229   6.317   1.614  10.160
   30        2.231   6.321   1.617  10.169
   31        2.230   6.319   1.617  10.165
   32        2.230   6.319   1.617  10.165
   33        2.234   6.326   1.638  10.199
   34        2.229   6.317   1.614  10.160
   35        2.229   6.317   1.615  10.161
   36        1.603   3.312   0.000   4.915
   37        1.578   3.561   0.000   5.139
   38        1.578   3.561   0.000   5.139
   39        1.577   3.552   0.000   5.129
   40        1.576   3.550   0.000   5.126
   41        1.576   3.549   0.000   5.126
   42        1.577   3.552   0.000   5.129
   43        1.576   3.549   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.592   3.422   0.000   5.014
   46        1.592   3.422   0.000   5.015
   47        1.575   3.544   0.000   5.119
   48        1.577   3.540   0.000   5.117
   49        1.578   3.547   0.000   5.124
   50        1.576   3.551   0.000   5.127
   51        1.578   3.547   0.000   5.124
   52        1.577   3.540   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.604   3.301   0.000   4.904
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.579   3.556   0.000   5.134
   58        1.576   3.550   0.000   5.126
   59        1.576   3.550   0.000   5.126
   60        1.579   3.556   0.000   5.134
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.612   3.306   0.000   4.917
   64        1.577   3.553   0.000   5.130
   65        1.576   3.548   0.000   5.124
   66        1.575   3.549   0.000   5.125
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.125
   69        1.612   3.306   0.000   4.918
   70        1.576   3.548   0.000   5.124
   71        1.577   3.553   0.000   5.130
   72        1.576   3.544   0.000   5.120
   73        1.576   3.547   0.000   5.123
   74        1.576   3.550   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.551   0.000   5.127
   78        1.576   3.547   0.000   5.123
   79        1.576   3.544   0.000   5.120
   80        1.576   3.550   0.000   5.127
   81        1.576   3.537   0.000   5.112
   82        1.576   3.551   0.000   5.127
   83        1.576   3.551   0.000   5.127
   84        1.576   3.550   0.000   5.126
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.576   3.537   0.000   5.112
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.576   3.547   0.000   5.122
   91        1.576   3.549   0.000   5.125
   92        1.576   3.550   0.000   5.127
   93        1.576   3.550   0.000   5.126
   94        1.576   3.550   0.000   5.126
   95        1.576   3.551   0.000   5.127
   96        1.576   3.549   0.000   5.125
   97        1.576   3.547   0.000   5.122
   98        1.576   3.550   0.000   5.127
   99        1.575   3.537   0.000   5.111
  100        1.575   3.537   0.000   5.111
  101        1.576   3.551   0.000   5.126
  102        1.576   3.552   0.000   5.128
  103        1.576   3.552   0.000   5.128
  104        1.576   3.550   0.000   5.127
  105        1.576   3.552   0.000   5.128
  106        1.576   3.552   0.000   5.128
  107        1.576   3.550   0.000   5.127
--------------------------------------------------
tot        191.696 475.482  56.813 723.991



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002  -0.006  -0.003
    2        0.001   0.002  -0.006  -0.003
    3       -0.001  -0.002  -0.043  -0.047
    4       -0.000  -0.000  -0.005  -0.005
    5       -0.000  -0.000  -0.005  -0.005
    6       -0.001  -0.002  -0.043  -0.047
    7       -0.000  -0.000  -0.005  -0.005
    8       -0.000  -0.000  -0.005  -0.005
    9       -0.001  -0.002  -0.038  -0.042
   10       -0.001  -0.002  -0.038  -0.042
   11       -0.000   0.000  -0.002  -0.002
   12       -0.000  -0.000  -0.003  -0.003
   13       -0.000  -0.000  -0.002  -0.003
   14       -0.000   0.000  -0.001  -0.001
   15       -0.000  -0.000  -0.002  -0.003
   16       -0.000  -0.000  -0.003  -0.003
   17       -0.000   0.000  -0.001  -0.001
   18       -0.000   0.001  -0.004  -0.003
   19       -0.000   0.001  -0.004  -0.003
   20       -0.000  -0.000  -0.000  -0.001
   21       -0.000   0.000  -0.001  -0.001
   22       -0.000   0.000  -0.001  -0.001
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.004  -0.003
   25       -0.000   0.001  -0.004  -0.003
   26       -0.000  -0.000  -0.000  -0.001
   27       -0.003  -0.004  -0.048  -0.055
   28        0.000   0.000  -0.002  -0.002
   29        0.000   0.000  -0.002  -0.002
   30       -0.000  -0.000  -0.003  -0.004
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.003  -0.004  -0.049  -0.055
   34        0.000   0.000  -0.002  -0.002
   35        0.000   0.000  -0.002  -0.002
   36        0.015   0.699   0.000   0.714
   37        0.000   0.007   0.000   0.007
   38        0.000   0.008   0.000   0.008
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.002   0.000   0.002
   41        0.000   0.002   0.000   0.002
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.002   0.000   0.002
   45        0.007   0.165   0.000   0.172
   46        0.007   0.163   0.000   0.170
   47        0.000   0.004   0.000   0.004
   48        0.001   0.048   0.000   0.049
   49        0.001   0.043   0.000   0.045
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.043   0.000   0.045
   52        0.001   0.048   0.000   0.049
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.728   0.000   0.743
   55        0.000   0.002   0.000   0.002
   56        0.000   0.002   0.000   0.002
   57        0.001   0.025   0.000   0.026
   58        0.000   0.002   0.000   0.002
   59        0.000   0.002   0.000   0.002
   60        0.001   0.025   0.000   0.026
   61        0.000   0.002   0.000   0.002
   62        0.000   0.002   0.000   0.002
   63        0.012   0.643   0.000   0.655
   64        0.000   0.007   0.000   0.007
   65        0.000   0.008   0.000   0.008
   66       -0.000   0.001   0.000   0.001
   67        0.000   0.007   0.000   0.007
   68        0.000   0.007   0.000   0.007
   69        0.012   0.642   0.000   0.653
   70        0.000   0.008   0.000   0.008
   71        0.000   0.007   0.000   0.007
   72        0.000   0.018   0.000   0.018
   73        0.000   0.017   0.000   0.017
   74        0.000   0.002   0.000   0.002
   75        0.000   0.003   0.000   0.003
   76        0.000   0.003   0.000   0.003
   77        0.000   0.000   0.000   0.000
   78        0.000   0.017   0.000   0.017
   79        0.000   0.018   0.000   0.018
   80        0.000   0.002   0.000   0.002
   81        0.001   0.023   0.000   0.024
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.023   0.000   0.024
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.007   0.000   0.007
   91        0.000   0.007   0.000   0.007
   92        0.000   0.002   0.000   0.002
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95       -0.000   0.000   0.000   0.000
   96        0.000   0.007   0.000   0.007
   97        0.000   0.007   0.000   0.007
   98        0.000   0.002   0.000   0.002
   99        0.001   0.019   0.000   0.020
  100        0.001   0.019   0.000   0.020
  101        0.000   0.000   0.000   0.000
  102        0.000   0.002   0.000   0.002
  103        0.000   0.001   0.000   0.001
  104       -0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.002   0.000   0.002
  107       -0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.068   3.557  -0.336   3.288
 
    CHARGE:  cpu time    0.1492: real time    0.1492
    FORLOC:  cpu time    0.0463: real time    0.0465
    FORHF :  cpu time  113.7254: real time  117.4696
    FORNL :  cpu time    0.8544: real time    0.8642
    STRESS:  cpu time    2.4453: real time    2.5022
    FORCOR:  cpu time    0.3446: real time    0.3460
    FORHAR:  cpu time    0.0457: real time    0.0459
    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  -21729.61122-21684.85614-14589.15521   -15.00075     0.33120     0.31522
  Hartree  7102.88631  7113.03221 11755.55011    -9.74316     0.18655     0.19534
  E(xc)   -3308.43500 -3308.68978 -3307.27838     0.01079     0.00013     0.00046
  Local     307.29030   278.26045-11384.31342    22.79945    -0.49268    -0.52887
  n-local -1022.86912 -1018.57886 -1016.66590    -0.45549    -0.00558    -0.01053
  augment  2315.24599  2312.15532  2307.04125     0.22701    -0.00098     0.00488
  Kinetic 15835.76513 15804.82125 15737.08284     2.59721    -0.02904     0.02768
  Fock    -2676.88959 -2676.72686 -2678.18141    -0.01996    -0.02258    -0.02533
  -------------------------------------------------------------------------------------
  Total      -7.37397   -11.33919    -6.67689     0.41511    -0.03299    -0.02115
  in kB      -9.62221   -14.79638    -8.71260     0.54167    -0.04305    -0.02760
  external pressure =      -11.04 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
 -----------------------------------------------------------------------------------------------
   0.505E+01 0.947E+02 -.173E+02   -.524E+01 -.956E+02 0.170E+02   0.123E+00 -.102E+01 -.320E+00   0.149E-02 -.118E-03 0.149E-02
   -.509E+01 -.949E+02 -.172E+02   0.529E+01 0.958E+02 0.168E+02   -.121E+00 0.100E+01 -.315E+00   -.174E-02 -.107E-03 0.154E-02
   0.109E+03 0.529E+01 0.293E+01   -.107E+03 -.544E+01 -.397E+01   -.534E+00 0.127E+00 0.546E-01   -.882E-03 0.651E-02 0.269E-03
   0.264E+02 0.323E+02 0.100E+01   -.265E+02 -.317E+02 -.882E+00   -.153E+00 -.286E-02 0.483E-01   0.600E-03 -.215E-02 0.407E-03
   0.296E+02 -.356E+02 0.101E+01   -.299E+02 0.352E+02 -.894E+00   -.114E+00 -.544E-01 0.443E-01   0.151E-02 0.395E-03 0.142E-04
   -.108E+03 -.526E+01 0.305E+01   0.107E+03 0.541E+01 -.409E+01   0.540E+00 -.123E+00 0.567E-01   0.122E-02 -.634E-02 0.308E-03
   -.295E+02 0.356E+02 0.101E+01   0.299E+02 -.352E+02 -.890E+00   0.115E+00 0.537E-01 0.442E-01   -.135E-02 -.550E-03 0.590E-05
   -.264E+02 -.323E+02 0.972E+00   0.265E+02 0.317E+02 -.855E+00   0.153E+00 0.333E-02 0.478E-01   -.536E-03 0.217E-02 0.391E-03
   -.322E+01 -.160E+03 -.101E+03   0.329E+01 0.159E+03 0.103E+03   -.426E-01 -.602E+00 0.103E+01   -.486E-03 0.697E-03 -.111E-02
   0.321E+01 0.160E+03 -.100E+03   -.328E+01 -.160E+03 0.102E+03   0.447E-01 0.601E+00 0.104E+01   0.219E-03 -.586E-03 -.961E-03
   -.793E-02 -.792E-01 -.123E+02   0.818E-02 0.797E-01 0.131E+02   -.113E-03 -.132E-02 0.138E+00   -.745E-04 -.116E-03 -.459E-03
   0.472E+02 -.306E+02 -.286E+02   -.477E+02 0.304E+02 0.281E+02   -.318E-01 0.208E-01 -.216E-01   0.103E-02 0.795E-03 0.863E-03
   0.454E+02 0.311E+02 -.256E+02   -.459E+02 -.309E+02 0.249E+02   -.424E-01 -.223E-01 -.249E-02   0.106E-02 -.510E-04 0.143E-02
   0.145E+02 -.903E+00 -.764E+01   -.146E+02 0.961E+00 0.753E+01   -.289E-01 -.520E-02 0.187E-02   0.101E-02 -.463E-03 0.389E-03
   -.454E+02 -.311E+02 -.256E+02   0.459E+02 0.309E+02 0.249E+02   0.423E-01 0.225E-01 -.205E-02   -.970E-03 0.140E-03 0.150E-02
   -.471E+02 0.307E+02 -.285E+02   0.476E+02 -.304E+02 0.280E+02   0.346E-01 -.211E-01 -.192E-01   -.855E-03 -.768E-03 0.952E-03
   -.145E+02 0.882E+00 -.763E+01   0.146E+02 -.940E+00 0.752E+01   0.289E-01 0.499E-02 0.199E-02   -.939E-03 0.349E-03 0.415E-03
   0.420E+02 -.413E+02 0.201E+01   -.429E+02 0.415E+02 -.152E+01   0.818E-01 -.125E+00 0.593E-01   0.541E-03 0.690E-03 -.588E-03
   0.422E+02 0.414E+02 0.187E+01   -.431E+02 -.418E+02 -.137E+01   0.759E-01 0.121E+00 0.577E-01   0.962E-03 -.329E-03 -.167E-02
   0.139E+02 -.616E+00 0.281E+01   -.140E+02 0.648E+00 -.270E+01   -.527E-01 -.133E-01 0.159E-01   0.799E-03 -.439E-03 -.554E-03
   0.616E+00 -.143E+02 -.936E+00   -.646E+00 0.142E+02 0.106E+01   0.112E-01 -.432E-01 0.783E-03   0.490E-03 0.315E-03 -.154E-03
   -.597E+00 0.143E+02 -.930E+00   0.628E+00 -.142E+02 0.105E+01   -.109E-01 0.433E-01 0.942E-03   -.304E-03 -.270E-03 -.145E-03
   0.428E-02 -.355E-02 0.517E+00   -.417E-02 0.334E-02 -.420E+00   0.365E-04 -.424E-04 0.104E-01   0.679E-04 -.435E-04 -.217E-03
   -.422E+02 -.414E+02 0.186E+01   0.431E+02 0.418E+02 -.136E+01   -.762E-01 -.121E+00 0.572E-01   -.108E-02 0.427E-03 -.172E-02
   -.420E+02 0.413E+02 0.202E+01   0.429E+02 -.416E+02 -.153E+01   -.818E-01 0.125E+00 0.593E-01   -.604E-03 -.666E-03 -.585E-03
   -.139E+02 0.597E+00 0.281E+01   0.140E+02 -.629E+00 -.269E+01   0.512E-01 0.661E-02 0.169E-01   -.868E-03 0.315E-03 -.565E-03
   0.156E+03 0.316E+01 0.126E+03   -.155E+03 -.322E+01 -.124E+03   0.677E+00 0.311E-01 -.391E+00   -.345E-03 0.488E-02 -.239E-02
   0.311E+02 0.498E+02 0.215E+02   -.313E+02 -.496E+02 -.214E+02   -.417E-01 0.442E-01 -.916E-01   0.123E-02 -.204E-02 -.374E-03
   0.306E+02 -.516E+02 0.242E+02   -.307E+02 0.516E+02 -.243E+02   -.364E-01 -.527E-01 -.740E-01   0.320E-03 0.329E-03 -.193E-04
   0.654E-01 0.739E-02 0.161E+02   -.679E-01 -.678E-02 -.159E+02   0.997E-03 0.525E-04 -.320E-02   0.137E-03 0.451E-04 -.729E-03
   -.883E+00 0.172E+02 0.755E+01   0.943E+00 -.171E+02 -.756E+01   -.486E-02 0.181E-01 -.209E-01   -.634E-03 -.565E-03 -.605E-03
   0.906E+00 -.172E+02 0.755E+01   -.967E+00 0.171E+02 -.757E+01   0.507E-02 -.182E-01 -.208E-01   0.812E-03 0.519E-03 -.593E-03
   -.156E+03 -.314E+01 0.126E+03   0.155E+03 0.320E+01 -.124E+03   -.681E+00 -.293E-01 -.403E+00   0.223E-03 -.470E-02 -.263E-02
   -.306E+02 0.516E+02 0.242E+02   0.308E+02 -.515E+02 -.243E+02   0.365E-01 0.521E-01 -.741E-01   -.378E-03 -.476E-03 -.885E-04
   -.311E+02 -.498E+02 0.215E+02   0.313E+02 0.496E+02 -.214E+02   0.415E-01 -.441E-01 -.912E-01   -.135E-02 0.203E-02 -.354E-03
   -.537E-02 0.549E-02 -.122E+03   0.968E-02 -.328E-02 0.124E+03   -.393E-02 -.270E-02 -.243E+01   0.150E-05 0.766E-04 -.606E-04
   0.259E+01 0.214E+02 0.846E+02   -.284E+01 -.201E+02 -.915E+02   0.237E+00 -.617E+00 0.583E+01   0.659E-03 -.407E-04 -.194E-03
   -.261E+01 -.214E+02 0.845E+02   0.286E+01 0.201E+02 -.914E+02   -.239E+00 0.623E+00 0.583E+01   -.760E-03 -.401E-04 -.234E-03
   0.369E+02 0.126E+01 0.821E+02   -.369E+02 -.134E+01 -.898E+02   0.977E-01 0.133E+00 0.693E+01   0.384E-03 0.183E-03 0.682E-03
   0.111E+02 0.139E+02 0.940E+02   -.111E+02 -.138E+02 -.101E+03   0.191E-01 -.140E+00 0.651E+01   0.436E-03 -.528E-03 0.447E-03
   0.120E+02 -.146E+02 0.936E+02   -.121E+02 0.146E+02 -.101E+03   0.936E-01 0.757E-01 0.645E+01   0.684E-03 0.184E-03 0.215E-03
   -.368E+02 -.126E+01 0.821E+02   0.369E+02 0.135E+01 -.898E+02   -.934E-01 -.134E+00 0.693E+01   -.305E-03 -.122E-03 0.723E-03
   -.120E+02 0.147E+02 0.936E+02   0.121E+02 -.146E+02 -.101E+03   -.919E-01 -.753E-01 0.645E+01   -.616E-03 -.237E-03 0.238E-03
   -.111E+02 -.139E+02 0.940E+02   0.111E+02 0.138E+02 -.101E+03   -.195E-01 0.140E+00 0.651E+01   -.406E-03 0.521E-03 0.460E-03
   -.161E+01 -.272E+03 -.174E+03   0.192E+01 0.289E+03 0.187E+03   -.320E+00 -.152E+02 -.119E+02   0.819E-02 0.656E-03 0.113E-02
   0.158E+01 0.272E+03 -.174E+03   -.188E+01 -.289E+03 0.187E+03   0.304E+00 0.152E+02 -.120E+02   -.830E-02 -.569E-03 0.111E-02
   -.110E-01 0.111E+00 -.114E+03   0.120E-01 -.124E+00 0.122E+03   -.968E-03 0.104E-01 -.726E+01   -.412E-04 -.631E-04 0.337E-03
   0.379E+02 -.235E+02 -.104E+03   -.374E+02 0.233E+02 0.111E+03   -.638E+00 0.588E+00 -.609E+01   0.441E-03 0.214E-03 -.522E-03
   0.354E+02 0.200E+02 -.103E+03   -.348E+02 -.195E+02 0.110E+03   -.723E+00 -.839E+00 -.591E+01   -.584E-03 -.777E-03 0.149E-02
   0.878E+01 0.370E+00 -.101E+03   -.879E+01 -.413E+00 0.108E+03   0.302E-01 -.232E-01 -.627E+01   0.575E-03 -.314E-03 0.161E-03
   -.353E+02 -.201E+02 -.103E+03   0.347E+02 0.196E+02 0.110E+03   0.724E+00 0.835E+00 -.591E+01   0.673E-03 0.839E-03 0.151E-02
   -.378E+02 0.235E+02 -.104E+03   0.373E+02 -.234E+02 0.111E+03   0.642E+00 -.587E+00 -.609E+01   -.292E-03 -.223E-03 -.488E-03
   -.877E+01 -.362E+00 -.101E+03   0.878E+01 0.403E+00 0.108E+03   -.297E-01 0.244E-01 -.628E+01   -.530E-03 0.253E-03 0.162E-03
   -.667E-02 0.823E-02 0.127E+03   0.509E-02 -.794E-02 -.130E+03   0.187E-02 -.341E-03 0.264E+01   -.113E-03 0.415E-04 -.181E-03
   0.118E+01 0.362E+02 -.793E+02   -.126E+01 -.361E+02 0.863E+02   0.127E+00 -.101E+00 -.602E+01   0.276E-03 -.598E-03 0.189E-03
   -.118E+01 -.363E+02 -.793E+02   0.126E+01 0.361E+02 0.863E+02   -.126E+00 0.966E-01 -.602E+01   -.379E-03 0.544E-03 0.221E-03
   0.232E+02 0.273E+01 -.782E+02   -.215E+02 -.297E+01 0.851E+02   -.136E+01 0.217E+00 -.615E+01   -.171E-03 0.307E-02 -.318E-03
   0.145E+02 0.135E+02 -.954E+02   -.147E+02 -.134E+02 0.103E+03   0.179E+00 -.105E+00 -.646E+01   0.350E-04 -.863E-03 -.283E-03
   0.152E+02 -.144E+02 -.951E+02   -.154E+02 0.144E+02 0.102E+03   0.244E+00 0.270E-01 -.641E+01   0.520E-03 0.464E-04 -.994E-04
   -.232E+02 -.272E+01 -.783E+02   0.215E+02 0.296E+01 0.851E+02   0.135E+01 -.213E+00 -.615E+01   0.279E-03 -.299E-02 -.361E-03
   -.152E+02 0.144E+02 -.951E+02   0.154E+02 -.143E+02 0.102E+03   -.244E+00 -.284E-01 -.641E+01   -.454E-03 -.105E-03 -.121E-03
   -.145E+02 -.135E+02 -.954E+02   0.147E+02 0.134E+02 0.103E+03   -.179E+00 0.106E+00 -.646E+01   0.334E-05 0.862E-03 -.289E-03
   0.259E+03 0.135E+01 0.159E+03   -.279E+03 -.223E+01 -.174E+03   0.170E+02 0.775E+00 0.125E+02   0.355E-02 -.206E-01 0.279E-02
   0.267E+02 0.332E+02 0.102E+03   -.273E+02 -.329E+02 -.109E+03   0.718E+00 -.264E+00 0.653E+01   0.967E-03 -.961E-03 0.375E-03
   0.297E+02 -.358E+02 0.103E+03   -.306E+02 0.357E+02 -.111E+03   0.944E+00 0.136E+00 0.671E+01   0.585E-03 0.316E-03 0.480E-03
   -.111E+00 0.803E-02 0.106E+03   0.123E+00 -.834E-02 -.114E+03   -.835E-02 0.225E-03 0.648E+01   0.786E-04 0.264E-04 -.184E-03
   0.298E+00 0.113E+02 0.102E+03   -.334E+00 -.111E+02 -.110E+03   -.268E-01 -.208E+00 0.640E+01   -.346E-03 -.539E-03 -.532E-04
   -.313E+00 -.113E+02 0.102E+03   0.350E+00 0.111E+02 -.110E+03   0.258E-01 0.208E+00 0.640E+01   0.451E-03 0.513E-03 -.522E-04
   -.259E+03 -.127E+01 0.159E+03   0.279E+03 0.220E+01 -.174E+03   -.170E+02 -.815E+00 0.125E+02   -.380E-02 0.206E-01 0.294E-02
   -.298E+02 0.358E+02 0.103E+03   0.307E+02 -.356E+02 -.111E+03   -.946E+00 -.141E+00 0.671E+01   -.598E-03 -.437E-03 0.457E-03
   -.266E+02 -.333E+02 0.102E+03   0.272E+02 0.330E+02 -.109E+03   -.714E+00 0.262E+00 0.653E+01   -.105E-02 0.950E-03 0.388E-03
   0.373E+02 -.313E+02 0.131E+03   -.379E+02 0.311E+02 -.138E+03   0.611E+00 0.281E+00 0.555E+01   -.452E-03 0.533E-03 -.371E-04
   0.376E+02 0.300E+02 0.130E+03   -.383E+02 -.297E+02 -.136E+03   0.652E+00 -.391E+00 0.546E+01   0.851E-03 -.553E-03 -.145E-02
   0.794E+01 -.245E+00 0.106E+03   -.793E+01 0.255E+00 -.113E+03   0.963E-02 -.402E-01 0.621E+01   0.381E-03 -.301E-03 -.821E-04
   0.281E+00 -.694E+01 0.106E+03   -.314E+00 0.673E+01 -.113E+03   0.405E-01 0.339E+00 0.616E+01   0.277E-03 0.179E-03 -.376E-03
   -.245E+00 0.694E+01 0.106E+03   0.276E+00 -.673E+01 -.113E+03   -.380E-01 -.339E+00 0.616E+01   -.161E-03 -.155E-03 -.381E-03
   0.387E-02 0.591E-03 0.102E+03   -.411E-02 -.946E-03 -.109E+03   0.175E-03 0.503E-03 0.626E+01   0.373E-04 -.236E-04 -.229E-03
   -.376E+02 -.301E+02 0.130E+03   0.383E+02 0.298E+02 -.136E+03   -.655E+00 0.388E+00 0.546E+01   -.924E-03 0.617E-03 -.148E-02
   -.373E+02 0.313E+02 0.131E+03   0.379E+02 -.312E+02 -.138E+03   -.612E+00 -.279E+00 0.554E+01   0.409E-03 -.535E-03 -.114E-03
   -.795E+01 0.273E+00 0.106E+03   0.793E+01 -.285E+00 -.113E+03   -.984E-02 0.422E-01 0.621E+01   -.419E-03 0.233E-03 -.891E-04
   0.312E+02 0.720E+00 -.844E+02   -.318E+02 -.779E+00 0.912E+02   0.513E+00 0.810E-01 -.630E+01   0.277E-03 0.390E-03 -.652E-03
   0.109E+02 0.128E+02 -.941E+02   -.110E+02 -.125E+02 0.101E+03   0.161E+00 -.115E+00 -.634E+01   0.495E-03 -.507E-03 -.544E-03
   0.106E+02 -.129E+02 -.940E+02   -.108E+02 0.126E+02 0.101E+03   0.147E+00 0.104E+00 -.631E+01   0.268E-03 0.127E-03 -.236E-03
   0.126E-01 -.382E-02 -.988E+02   -.135E-01 0.441E-02 0.106E+03   0.804E-03 -.658E-03 -.649E+01   0.514E-04 0.207E-04 -.140E-03
   -.292E+00 0.619E+01 -.986E+02   0.308E+00 -.610E+01 0.106E+03   -.171E-01 -.109E+00 -.635E+01   -.164E-03 -.216E-03 -.151E-03
   0.301E+00 -.619E+01 -.986E+02   -.318E+00 0.609E+01 0.106E+03   0.175E-01 0.110E+00 -.635E+01   0.242E-03 0.195E-03 -.151E-03
   -.313E+02 -.747E+00 -.843E+02   0.318E+02 0.809E+00 0.911E+02   -.514E+00 -.828E-01 -.630E+01   -.325E-03 -.327E-03 -.661E-03
   -.106E+02 0.129E+02 -.940E+02   0.108E+02 -.127E+02 0.101E+03   -.147E+00 -.102E+00 -.631E+01   -.296E-03 -.175E-03 -.241E-03
   -.109E+02 -.128E+02 -.942E+02   0.110E+02 0.125E+02 0.101E+03   -.161E+00 0.115E+00 -.635E+01   -.546E-03 0.492E-03 -.553E-03
   0.384E+02 -.377E+02 -.130E+03   -.394E+02 0.382E+02 0.137E+03   0.113E+01 -.454E+00 -.615E+01   0.653E-03 0.547E-03 0.210E-03
   0.374E+02 0.380E+02 -.128E+03   -.382E+02 -.385E+02 0.135E+03   0.103E+01 0.504E+00 -.606E+01   0.826E-03 0.413E-04 -.203E-03
   0.955E+01 -.290E+00 -.105E+03   -.983E+01 0.319E+00 0.113E+03   0.330E+00 -.346E-01 -.639E+01   0.619E-03 -.179E-03 -.115E-03
   0.286E+00 -.821E+01 -.107E+03   -.298E+00 0.810E+01 0.115E+03   0.413E-01 0.118E+00 -.631E+01   0.237E-03 0.177E-03 0.421E-03
   -.317E+00 0.821E+01 -.107E+03   0.332E+00 -.810E+01 0.115E+03   -.427E-01 -.118E+00 -.631E+01   -.133E-03 -.153E-03 0.425E-03
   -.214E-02 -.363E-02 -.103E+03   0.246E-02 0.389E-02 0.110E+03   -.283E-03 -.212E-03 -.638E+01   0.387E-04 -.240E-04 0.165E-03
   -.373E+02 -.380E+02 -.128E+03   0.381E+02 0.385E+02 0.135E+03   -.103E+01 -.502E+00 -.606E+01   -.903E-03 0.326E-04 -.212E-03
   -.385E+02 0.377E+02 -.130E+03   0.395E+02 -.382E+02 0.137E+03   -.113E+01 0.455E+00 -.614E+01   -.670E-03 -.537E-03 0.256E-03
   -.954E+01 0.249E+00 -.105E+03   0.982E+01 -.276E+00 0.113E+03   -.330E+00 0.327E-01 -.639E+01   -.659E-03 0.960E-04 -.108E-03
   -.684E+00 -.313E+02 0.778E+02   0.739E+00 0.317E+02 -.833E+02   -.763E-01 -.321E+00 0.475E+01   -.254E-03 0.257E-03 -.597E-03
   0.711E+00 0.313E+02 0.778E+02   -.767E+00 -.317E+02 -.833E+02   0.778E-01 0.321E+00 0.474E+01   0.143E-03 -.220E-03 -.578E-03
   0.905E-03 -.154E-01 0.975E+02   -.110E-02 0.163E-01 -.104E+03   0.265E-03 -.793E-03 0.594E+01   -.357E-04 -.381E-04 -.337E-03
   0.135E+02 -.113E+02 0.966E+02   -.134E+02 0.114E+02 -.104E+03   0.181E+00 -.139E-01 0.638E+01   0.425E-03 0.294E-03 -.718E-04
   0.134E+02 0.116E+02 0.967E+02   -.133E+02 -.116E+02 -.104E+03   0.170E+00 0.285E-01 0.642E+01   0.189E-03 -.574E-04 -.200E-03
   0.705E+01 -.299E+00 0.994E+02   -.713E+01 0.316E+00 -.107E+03   0.113E+00 -.175E-01 0.635E+01   0.361E-03 -.190E-03 -.796E-04
   -.134E+02 -.115E+02 0.966E+02   0.133E+02 0.116E+02 -.104E+03   -.170E+00 -.281E-01 0.642E+01   -.148E-03 0.943E-04 -.205E-03
   -.135E+02 0.113E+02 0.966E+02   0.134E+02 -.114E+02 -.104E+03   -.182E+00 0.139E-01 0.638E+01   -.361E-03 -.280E-03 -.675E-04
   -.705E+01 0.289E+00 0.994E+02   0.714E+01 -.306E+00 -.107E+03   -.113E+00 0.170E-01 0.635E+01   -.325E-03 0.140E-03 -.775E-04
 -----------------------------------------------------------------------------------------------
   0.331E-01 0.686E-02 0.462E+01   -.237E-12 0.497E-13 0.796E-12   -.171E-01 -.352E-01 -.913E+00   0.373E-03 -.293E-03 -.240E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00963      5.63144      2.39386        -0.197041     -0.843909     -0.316623
     -0.00970      9.46339      2.39397         0.199433      0.837441     -0.316265
      3.76672      1.89731      2.38611         1.392671     -0.172306     -0.654956
      3.76863      5.66148      2.39553        -0.024361      0.451153      0.091543
      3.77096      9.43130      2.39552        -0.215367     -0.273514      0.092391
      7.55512      1.87654      2.38620        -1.394094      0.170418     -0.657332
      7.55055      5.66389      2.39551         0.212788      0.276876      0.092907
      7.55278      9.43381      2.39551         0.025357     -0.452487      0.091457
     -0.00393     -0.03929      0.06074         0.083131     -0.183321      0.884935
      0.00388      3.81316      0.06109        -0.080179      0.180911      0.886327
     -0.00000      7.54755      0.00638         0.000135      0.002689      0.324501
      3.77187      0.00279      0.00026        -0.343816     -0.190340     -0.356352
      3.77154      3.77161      0.00020        -0.256760      0.147155     -0.494057
      3.77269      7.54727      0.00063        -0.059578      0.048601     -0.073593
      7.54989      0.00223      0.00025         0.256646     -0.148068     -0.495324
      7.54962      3.77101      0.00030         0.343674      0.190522     -0.356928
      7.54875      7.54796      0.00064         0.059353     -0.047991     -0.073511
      1.89162     -0.00830      7.18764        -0.618198      0.245555      0.249373
      1.89123      3.78180      7.18759        -0.642192     -0.265759      0.257061
      1.88573      7.54739      7.18534        -0.131869      0.020046      0.045353
      5.66096     -0.00090      7.18512        -0.020736     -0.076229      0.084736
      5.66050      3.77471      7.18513         0.020347      0.076426      0.084852
      5.66072      7.54762      7.18506         0.000044     -0.000043      0.046389
      9.43017     -0.00795      7.18754         0.641300      0.266725      0.256227
      9.42983      3.78209      7.18765         0.619398     -0.246432      0.249448
      9.43571      7.54783      7.18533         0.130796     -0.023990      0.045749
      1.92915      1.89115      4.75717         0.173925     -0.094994      1.995302
      1.88199      5.66309      4.78540        -0.073506      0.063169      0.126145
      1.88145      9.43174      4.78530        -0.024294      0.031607     -0.007663
      5.66078      1.88691      4.78881        -0.003470      0.000404      0.339560
      5.66038      5.66198      4.78870         0.049670      0.102355      0.010722
      5.66108      9.43327      4.78870        -0.050274     -0.102505      0.011054
      9.39223      1.88270      4.75682        -0.173220      0.094167      1.993241
      9.44000      5.66346      4.78525         0.024255     -0.029716     -0.006024
      9.43941      9.43216      4.78544         0.074221     -0.063010      0.126257
      0.00004      1.88689      0.37547        -0.000189     -0.000771     -0.690156
     -0.00370      5.66370      0.40279         0.023895      0.616794     -0.210272
      0.00372      9.43170      0.40286        -0.023667     -0.616158     -0.209811
      3.77552      1.88662      0.40768         0.043754      0.068253      0.237484
      3.77411      5.66007      0.41166         0.029367     -0.111820      0.089775
      3.77407      9.43568      0.41205         0.045509      0.067208      0.058622
      7.54591      1.88717      0.40765        -0.043191     -0.067795      0.238984
      7.54737      5.65960      0.41204        -0.045251     -0.067630      0.058689
      7.54733      9.43518      0.41165        -0.029362      0.112296      0.089610
     -0.00853     -0.02199      1.95924        -0.051582     -0.798348     -0.451590
      0.00859      3.79598      1.95904         0.050482      0.802861     -0.452678
      0.00000      7.54770      1.97080        -0.000125     -0.000893     -0.246113
      3.76904      0.00119      1.98702        -0.244047      0.538266      0.257472
      3.77164      3.77424      1.98494        -0.244148     -0.448062      0.281351
      3.77411      7.54825      1.98246         0.025428     -0.072563      0.017728
      7.54976     -0.00051      1.98490         0.243298      0.450068      0.281696
      7.55234      3.77268      1.98698         0.244159     -0.540046      0.258496
      7.54733      7.54702      1.98245        -0.025435      0.072378      0.017785
      0.00002      1.88689      4.41216         0.000474      0.000003      0.507762
     -0.00024      5.66213      4.38586         0.067598      0.002373      0.091366
      0.00026      9.43313      4.38582        -0.068101     -0.002722      0.092336
      3.77197      1.88291      4.38395         0.142619      0.013351     -0.200474
      3.77507      5.66020      4.37852         0.037676     -0.038382     -0.026422
      3.77458      9.43510      4.37813         0.084976      0.022309      0.005130
      7.54935      1.89090      4.38401        -0.141763     -0.012018     -0.200911
      7.54683      5.66015      4.37814        -0.084529     -0.022386      0.004987
      7.54637      9.43504      4.37852        -0.037813      0.038625     -0.026725
      1.89514      1.89404      2.81664        -0.558693     -0.015040     -1.000290
      1.89572      5.66067      2.80833         0.258693     -0.000931      0.069214
      1.89410      9.43706      2.80642         0.182471     -0.007450      0.101370
      5.66065      1.88691      2.81805         0.002160      0.000018      0.067409
      5.66133      5.65993      2.80719        -0.069747     -0.076619     -0.032354
      5.66008      9.43532      2.80718         0.070437      0.076721     -0.032240
      9.42615      1.87971      2.81684         0.559163      0.014838     -1.000905
      9.42727      5.65825      2.80647        -0.181294      0.007596      0.100931
      9.42580      9.43461      2.80830        -0.260813      0.001631      0.069294
      1.88600      0.00708      5.20094         0.078722      0.208519     -0.386979
      1.88599      3.76743      5.20163         0.091000     -0.168822     -0.401339
      1.88766      7.54791      5.20226         0.026825     -0.038135     -0.041300
      5.66116      0.00121      5.20178         0.013896      0.180452     -0.083546
      5.66026      3.77260      5.20178        -0.013646     -0.180427     -0.083463
      5.66072      7.54763      5.20189        -0.000005      0.000268     -0.016473
      9.43546      0.00633      5.20166        -0.091371      0.170487     -0.401678
      9.43543      3.76678      5.20098        -0.078952     -0.210386     -0.388369
      9.43378      7.54736      5.20226        -0.026796      0.037729     -0.041547
      1.87828      1.88684      6.77072         0.012411      0.034687     -0.394587
      1.88665      5.65810      6.77363         0.043285      0.111659     -0.116563
      1.88663      9.43744      6.77350         0.038615     -0.135387     -0.094716
      5.66071      1.88690      6.77245         0.000065     -0.000089     -0.094182
      5.66076      5.65974      6.77255        -0.003102     -0.031174     -0.027252
      5.66068      9.43552      6.77255         0.003091      0.031458     -0.027402
      9.44316      1.88695      6.77076        -0.012504     -0.034382     -0.395166
      9.43480      5.65784      6.77351        -0.038680      0.135417     -0.094851
      9.43479      9.43715      6.77363        -0.043206     -0.111457     -0.116499
      1.88727      0.00118      9.16403         0.337316     -0.037647      0.061590
      1.88792      3.77260      9.16350         0.370356      0.049682      0.072647
      1.88906      7.54720      9.16608         0.104416     -0.010509     -0.024301
      5.66044     -0.00027      9.16676         0.037209      0.022654      0.052710
      5.66097      3.77407      9.16675        -0.036123     -0.022454      0.052746
      5.66071      7.54763      9.16667         0.000037      0.000053     -0.006297
      9.43357      0.00119      9.16354        -0.371990     -0.049323      0.072460
      9.43411      3.77264      9.16399        -0.336997      0.037948      0.062775
      9.43239      7.54807      9.16608        -0.104355      0.010988     -0.024123
      0.00006      0.00894      7.59249        -0.034396      0.044277     -0.067883
     -0.00004      3.76486      7.59244         0.034082     -0.044052     -0.067816
      0.00000      7.54763      7.59445         0.000073      0.000044     -0.104840
      3.77247      0.00084      7.59515         0.248332      0.018501      0.066015
      3.77274      3.77297      7.59502         0.221232     -0.014156      0.087384
      3.77410      7.54767      7.59615         0.050773     -0.003097      0.012665
      7.54870      0.00084      7.59502        -0.221226      0.014218      0.087667
      7.54894      3.77297      7.59514        -0.248170     -0.018325      0.066363
      7.54734      7.54759      7.59615        -0.050817      0.003214      0.012694
 -----------------------------------------------------------------------------------
    total drift:                               -0.000086     -0.006632      0.027841


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.07975819 eV

  energy  without entropy=    -1172.07975819  energy(sigma->0) =    -1172.07975819
 
 d Force = 0.1172265E+00[ 0.110E+00, 0.125E+00]  d Energy = 0.1184866E+00-0.126E-02
 d Force =-0.7551880E+01[-0.787E+01,-0.724E+01]  d Ewald  =-0.7550975E+01-0.905E-03


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


    POTLOK:  cpu time    2.7750: real time    2.7874


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.118487  1 .order   -0.117226   -0.124735   -0.109718
  (g-gl).g = 0.518E+00      g.g   = 0.573E+00  gl.gl    = 0.277E+00
 g(Force)  = 0.573E+00   g(Stress)= 0.000E+00 ortho     = 0.556E-01
 gamma     =   1.87227
 trial     =   0.18413
 opt step  =   0.73653  (harmonic =   1.52939) maximal distance =0.05216178
 next E    = -1172.479295   (d E  =  -0.51802)


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


    WAVPRE:  cpu time    0.0371: real time    0.0584
    FEWALD:  cpu time    0.0028: real time    0.0029

 real space projection operators:
  total allocation   :      26227.97 KBytes
  max/ min on nodes  :       2197.30       2168.91

    ORTHCH:  cpu time    0.3391: real time    0.3635
     LOOP+:  cpu time 1176.4147: real time 1199.7008


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


    POTLOK:  cpu time    0.3129: real time    0.3272
    SETDIJ:  cpu time    2.4212: real time    2.4391
     EDDAV:  cpu time   58.5333: real time   60.3518
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1207
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.3897: real time   63.2415

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.9500165E+00  (-0.3381117E+01)
 number of electron     851.9999689 magnetization       3.9999996
 augmentation part      164.0420447 magnetization       0.8724299

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -25994.97982026
  -exchange      EXHF   =      2656.15513710
  -V(xc)+E(xc)   XCENC  =      3211.85595211
  PAW double counting   =    103058.02813188  -102108.60265426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.78877754
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.12973228 eV

  energy without entropy =    -1171.12973228  energy(sigma->0) =    -1171.12973228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3242: real time    0.3297
    SETDIJ:  cpu time    2.4569: real time    2.4623
     EDDAV:  cpu time   60.3992: real time   61.1341
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1265: real time    0.1271
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.3091: real time   64.0553

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) :-0.1055206E+01  (-0.6970186E+00)
 number of electron     851.9999693 magnetization       3.9999997
 augmentation part      164.0073922 magnetization       0.8716786

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -25995.92673022
  -exchange      EXHF   =      2656.46525448
  -V(xc)+E(xc)   XCENC  =      3211.89014096
  PAW double counting   =    103118.28624780  -102168.58622318
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13548.51592725
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.18493872 eV

  energy without entropy =    -1172.18493872  energy(sigma->0) =    -1172.18493872
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3174: real time    0.3234
    SETDIJ:  cpu time    2.4630: real time    2.4829
     EDDAV:  cpu time   59.5436: real time   60.3707
       DOS:  cpu time    0.0014: real time    0.0014
    CHARGE:  cpu time    0.1223: real time    0.1270
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4492: real time   63.3069

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) :-0.1183107E+00  (-0.7601701E-01)
 number of electron     851.9999696 magnetization       3.9999996
 augmentation part      163.9839514 magnetization       0.8730796

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -25999.09546120
  -exchange      EXHF   =      2656.88673773
  -V(xc)+E(xc)   XCENC  =      3211.98839715
  PAW double counting   =    103168.47155518  -102218.42575791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.33101905
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30324941 eV

  energy without entropy =    -1172.30324941  energy(sigma->0) =    -1172.30324941
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3226: real time    0.3268
    SETDIJ:  cpu time    2.4238: real time    2.4543
     EDDAV:  cpu time   58.9907: real time   60.7345
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1238: real time    0.1265
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8633: real time   63.6445

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) : 0.1137771E-02  (-0.3802894E-02)
 number of electron     851.9999697 magnetization       3.9999997
 augmentation part      163.9788489 magnetization       0.8749148

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26000.68416532
  -exchange      EXHF   =      2656.96947566
  -V(xc)+E(xc)   XCENC  =      3212.04596441
  PAW double counting   =    103199.00125532  -102248.73042027
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.10652012
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30211163 eV

  energy without entropy =    -1172.30211163  energy(sigma->0) =    -1172.30211163
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3225: real time    0.3235
    SETDIJ:  cpu time    2.4433: real time    2.4547
     EDDAV:  cpu time   58.9687: real time   59.8395
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.8550: real time   62.7395

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.1225310E-02  (-0.7573615E-03)
 number of electron     851.9999698 magnetization       3.9999996
 augmentation part      163.9752244 magnetization       0.8751249

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26001.42770928
  -exchange      EXHF   =      2656.93017284
  -V(xc)+E(xc)   XCENC  =      3212.06973420
  PAW double counting   =    103216.02373575  -102265.59974916
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.49936936
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30088632 eV

  energy without entropy =    -1172.30088632  energy(sigma->0) =    -1172.30088632
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3148: real time    0.3184
    SETDIJ:  cpu time    2.4300: real time    2.4415
     EDDAV:  cpu time   58.2702: real time   58.9809
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1248
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.1422: real time   61.8680

 eigenvalue-minimisations  :  2744
 total energy-change (2. order) :-0.3405355E-04  (-0.2832110E-03)
 number of electron     851.9999699 magnetization       3.9999997
 augmentation part      163.9756637 magnetization       0.8751340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26001.79667172
  -exchange      EXHF   =      2656.92457458
  -V(xc)+E(xc)   XCENC  =      3212.08085940
  PAW double counting   =    103226.07654576  -102275.54663213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.24189495
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30092038 eV

  energy without entropy =    -1172.30092038  energy(sigma->0) =    -1172.30092038
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3263: real time    0.3280
    SETDIJ:  cpu time    2.4520: real time    2.4540
     EDDAV:  cpu time   58.0198: real time   59.5838
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1157: real time    0.1180
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.9162: real time   62.4861

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1476955E-04  (-0.8929919E-04)
 number of electron     851.9999699 magnetization       3.9999996
 augmentation part      163.9764867 magnetization       0.8752184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26001.98766957
  -exchange      EXHF   =      2656.92383492
  -V(xc)+E(xc)   XCENC  =      3212.08603880
  PAW double counting   =    103232.06262261  -102281.47880980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.10922127
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30090561 eV

  energy without entropy =    -1172.30090561  energy(sigma->0) =    -1172.30090561
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3165: real time    0.3197
    SETDIJ:  cpu time    2.4294: real time    2.4418
     EDDAV:  cpu time   58.3934: real time   58.9792
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1218: real time    0.1224
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.2638: real time   61.8658

 eigenvalue-minimisations  :  2736
 total energy-change (2. order) :-0.1405648E-04  (-0.1780078E-04)
 number of electron     851.9999699 magnetization       3.9999996
 augmentation part      163.9775921 magnetization       0.8755741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26002.08828852
  -exchange      EXHF   =      2656.91601501
  -V(xc)+E(xc)   XCENC  =      3212.08784373
  PAW double counting   =    103235.39464881  -102284.78531488
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.02812250
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30091966 eV

  energy without entropy =    -1172.30091966  energy(sigma->0) =    -1172.30091966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3230: real time    0.3250
    SETDIJ:  cpu time    2.4325: real time    2.4416
     EDDAV:  cpu time   57.6283: real time   58.9961
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.3846: real time   61.7636

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.8798699E-05  (-0.5568596E-05)
 number of electron     851.9999699 magnetization       3.9999996
 augmentation part      163.9775921 magnetization       0.8755741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57976.61482419
  -Hartree energ DENC   =    -26002.13283138
  -exchange      EXHF   =      2656.91322006
  -V(xc)+E(xc)   XCENC  =      3212.08867867
  PAW double counting   =    103237.26320191  -102286.64933307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.98616334
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.30092846 eV

  energy without entropy =    -1172.30092846  energy(sigma->0) =    -1172.30092846
  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 -72.1597       2 -72.1575       3 -72.7023       4 -72.5627       5 -72.5183
       6 -72.7054       7 -72.5194       8 -72.5629       9 -72.0506      10 -72.0524
      11 -72.3479      12 -72.5306      13 -72.5590      14 -72.5178      15 -72.5596
      16 -72.5319      17 -72.5179      18 -72.3326      19 -72.3514      20 -72.4768
      21 -72.5159      22 -72.5158      23 -72.5084      24 -72.3515      25 -72.3332
      26 -72.4769      27 -72.5847      28 -72.5354      29 -72.5060      30 -72.6792
      31 -72.5216      32 -72.5216      33 -72.5868      34 -72.5071      35 -72.5352
      36 -64.8930      37 -64.1880      38 -64.1847      39 -64.3382      40 -64.2138
      41 -64.1893      42 -64.3397      43 -64.1904      44 -64.2139      45 -63.7575
      46 -63.7634      47 -63.6681      48 -64.4169      49 -64.5413      50 -64.2508
      51 -64.5434      52 -64.4205      53 -64.2508      54 -65.3418      55 -64.1644
      56 -64.1634      57 -64.6356      58 -64.1838      59 -64.1593      60 -64.6394
      61 -64.1600      62 -64.1842      63 -65.7444      64 -64.2627      65 -64.1486
      66 -64.3604      67 -64.1836      68 -64.1839      69 -65.7486      70 -64.1512
      71 -64.2621      72 -64.1315      73 -64.1918      74 -64.1928      75 -64.2457
      76 -64.2456      77 -64.2057      78 -64.1924      79 -64.1332      80 -64.1929
      81 -63.9783      82 -64.1431      83 -64.1245      84 -64.2094      85 -64.1856
      86 -64.1856      87 -63.9776      88 -64.1251      89 -64.1429      90 -64.0203
      91 -64.0698      92 -64.1436      93 -64.1767      94 -64.1765      95 -64.1620
      96 -64.0696      97 -64.0221      98 -64.1439      99 -63.7118     100 -63.7113
     101 -64.0695     102 -64.1644     103 -64.1816     104 -64.1511     105 -64.1819
     106 -64.1648     107 -64.1511
 
 
 
 E-fermi :   2.4682     XC(G=0):  -8.7476     alpha+bet :-12.3988

 Fermi energy:         2.4682138142

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6641      1.00000
      2     -58.6576      1.00000
      3     -58.6366      1.00000
      4     -58.5408      1.00000
      5     -58.5386      1.00000
      6     -58.5333      1.00000
      7     -58.5328      1.00000
      8     -58.5169      1.00000
      9     -58.5164      1.00000
     10     -58.5002      1.00000
     11     -58.4991      1.00000
     12     -58.4926      1.00000
     13     -58.4922      1.00000
     14     -58.4892      1.00000
     15     -58.4862      1.00000
     16     -58.4836      1.00000
     17     -58.4812      1.00000
     18     -58.4771      1.00000
     19     -58.4721      1.00000
     20     -58.4687      1.00000
     21     -58.4660      1.00000
     22     -58.4617      1.00000
     23     -58.4601      1.00000
     24     -58.4547      1.00000
     25     -58.4323      1.00000
     26     -58.4304      1.00000
     27     -58.3125      1.00000
     28     -58.3094      1.00000
     29     -58.3093      1.00000
     30     -58.2903      1.00000
     31     -58.2897      1.00000
     32     -58.1385      1.00000
     33     -58.1361      1.00000
     34     -58.0197      1.00000
     35     -58.0175      1.00000
     36     -33.4573      1.00000
     37     -33.4513      1.00000
     38     -33.4154      1.00000
     39     -33.3704      1.00000
     40     -33.3599      1.00000
     41     -33.3373      1.00000
     42     -33.3303      1.00000
     43     -33.3209      1.00000
     44     -33.3070      1.00000
     45     -33.2953      1.00000
     46     -33.2900      1.00000
     47     -33.2847      1.00000
     48     -33.2754      1.00000
     49     -33.2751      1.00000
     50     -33.2627      1.00000
     51     -33.2469      1.00000
     52     -33.2382      1.00000
     53     -33.2304      1.00000
     54     -33.2290      1.00000
     55     -33.2187      1.00000
     56     -33.2044      1.00000
     57     -33.2012      1.00000
     58     -33.1990      1.00000
     59     -33.1942      1.00000
     60     -33.1913      1.00000
     61     -33.1856      1.00000
     62     -33.1819      1.00000
     63     -33.1774      1.00000
     64     -33.1747      1.00000
     65     -33.1700      1.00000
     66     -33.1669      1.00000
     67     -33.1628      1.00000
     68     -33.1567      1.00000
     69     -33.1515      1.00000
     70     -33.1457      1.00000
     71     -33.1444      1.00000
     72     -33.1392      1.00000
     73     -33.1230      1.00000
     74     -33.1229      1.00000
     75     -33.1214      1.00000
     76     -33.1166      1.00000
     77     -33.1164      1.00000
     78     -33.1080      1.00000
     79     -33.1046      1.00000
     80     -33.1035      1.00000
     81     -33.0998      1.00000
     82     -33.0969      1.00000
     83     -33.0960      1.00000
     84     -33.0938      1.00000
     85     -33.0882      1.00000
     86     -33.0866      1.00000
     87     -33.0824      1.00000
     88     -33.0778      1.00000
     89     -33.0634      1.00000
     90     -33.0625      1.00000
     91     -33.0536      1.00000
     92     -33.0431      1.00000
     93     -33.0396      1.00000
     94     -33.0267      1.00000
     95     -33.0256      1.00000
     96     -33.0218      1.00000
     97     -33.0195      1.00000
     98     -33.0180      1.00000
     99     -33.0129      1.00000
    100     -33.0058      1.00000
    101     -33.0050      1.00000
    102     -33.0013      1.00000
    103     -32.9953      1.00000
    104     -32.9806      1.00000
    105     -32.9716      1.00000
    106     -32.9715      1.00000
    107     -32.9618      1.00000
    108     -32.9581      1.00000
    109     -32.9575      1.00000
    110     -32.9481      1.00000
    111     -32.9395      1.00000
    112     -32.9390      1.00000
    113     -32.9350      1.00000
    114     -32.9212      1.00000
    115     -32.9155      1.00000
    116     -32.9121      1.00000
    117     -32.9038      1.00000
    118     -32.8906      1.00000
    119     -32.8875      1.00000
    120     -32.8860      1.00000
    121     -32.8826      1.00000
    122     -32.8776      1.00000
    123     -32.8690      1.00000
    124     -32.8650      1.00000
    125     -32.8637      1.00000
    126     -32.8570      1.00000
    127     -32.8556      1.00000
    128     -32.8518      1.00000
    129     -32.8448      1.00000
    130     -32.8436      1.00000
    131     -32.7562      1.00000
    132     -32.7541      1.00000
    133     -32.7075      1.00000
    134     -32.7020      1.00000
    135     -32.6556      1.00000
    136     -32.6356      1.00000
    137     -32.5939      1.00000
    138     -32.5911      1.00000
    139     -32.5434      1.00000
    140     -32.5362      1.00000
    141     -17.8282      1.00000
    142     -17.6271      1.00000
    143     -17.1762      1.00000
    144     -17.1181      1.00000
    145     -16.9345      1.00000
    146     -16.8705      1.00000
    147     -16.8007      1.00000
    148     -16.7986      1.00000
    149     -16.6816      1.00000
    150     -16.6160      1.00000
    151     -16.5975      1.00000
    152     -16.5653      1.00000
    153     -16.5294      1.00000
    154     -16.5218      1.00000
    155     -16.3541      1.00000
    156     -16.3210      1.00000
    157     -16.2658      1.00000
    158     -16.2425      1.00000
    159     -16.1620      1.00000
    160     -16.1504      1.00000
    161     -16.0913      1.00000
    162     -16.0669      1.00000
    163     -16.0510      1.00000
    164     -16.0295      1.00000
    165     -16.0283      1.00000
    166     -15.9971      1.00000
    167     -15.9755      1.00000
    168     -15.9513      1.00000
    169     -15.9454      1.00000
    170     -15.9402      1.00000
    171     -15.9244      1.00000
    172     -15.9057      1.00000
    173     -15.9015      1.00000
    174     -15.8945      1.00000
    175     -15.8733      1.00000
    176     -15.8579      1.00000
    177     -15.8403      1.00000
    178     -15.8355      1.00000
    179     -15.8226      1.00000
    180     -15.7951      1.00000
    181     -15.7713      1.00000
    182     -15.7710      1.00000
    183     -15.7406      1.00000
    184     -15.7130      1.00000
    185     -15.6845      1.00000
    186     -15.6681      1.00000
    187     -15.6589      1.00000
    188     -15.6492      1.00000
    189     -15.6327      1.00000
    190     -15.6193      1.00000
    191     -15.6169      1.00000
    192     -15.5989      1.00000
    193     -15.5823      1.00000
    194     -15.5649      1.00000
    195     -15.5535      1.00000
    196     -15.5338      1.00000
    197     -15.5333      1.00000
    198     -15.5166      1.00000
    199     -15.4883      1.00000
    200     -15.4843      1.00000
    201     -15.4841      1.00000
    202     -15.4552      1.00000
    203     -15.4419      1.00000
    204     -15.4354      1.00000
    205     -15.4280      1.00000
    206     -15.3603      1.00000
    207     -15.3561      1.00000
    208     -15.3299      1.00000
    209     -15.2718      1.00000
    210     -15.2038      1.00000
    211     -15.0139      1.00000
    212     -14.9183      1.00000
    213      -3.3125      1.00000
    214      -3.2240      1.00000
    215      -3.1149      1.00000
    216      -3.1029      1.00000
    217      -3.0866      1.00000
    218      -3.0703      1.00000
    219      -3.0356      1.00000
    220      -3.0231      1.00000
    221      -3.0083      1.00000
    222      -2.9746      1.00000
    223      -2.9638      1.00000
    224      -2.9616      1.00000
    225      -2.9312      1.00000
    226      -2.9098      1.00000
    227      -2.9005      1.00000
    228      -2.8953      1.00000
    229      -2.8394      1.00000
    230      -2.8212      1.00000
    231      -2.8086      1.00000
    232      -2.7751      1.00000
    233      -2.7227      1.00000
    234      -2.7184      1.00000
    235      -2.6722      1.00000
    236      -2.6552      1.00000
    237      -2.6396      1.00000
    238      -2.5808      1.00000
    239      -2.5097      1.00000
    240      -2.5031      1.00000
    241      -2.4580      1.00000
    242      -2.4106      1.00000
    243      -2.3083      1.00000
    244      -2.2912      1.00000
    245      -2.2011      1.00000
    246      -2.1748      1.00000
    247      -2.1550      1.00000
    248      -2.0989      1.00000
    249      -2.0632      1.00000
    250      -2.0468      1.00000
    251      -2.0269      1.00000
    252      -2.0026      1.00000
    253      -1.9957      1.00000
    254      -1.9691      1.00000
    255      -1.9614      1.00000
    256      -1.9582      1.00000
    257      -1.9189      1.00000
    258      -1.9011      1.00000
    259      -1.8998      1.00000
    260      -1.8925      1.00000
    261      -1.8740      1.00000
    262      -1.8729      1.00000
    263      -1.8476      1.00000
    264      -1.8428      1.00000
    265      -1.8334      1.00000
    266      -1.8333      1.00000
    267      -1.8197      1.00000
    268      -1.7811      1.00000
    269      -1.7713      1.00000
    270      -1.7652      1.00000
    271      -1.7476      1.00000
    272      -1.7187      1.00000
    273      -1.6948      1.00000
    274      -1.6708      1.00000
    275      -1.6217      1.00000
    276      -1.6162      1.00000
    277      -1.5136      1.00000
    278      -1.5027      1.00000
    279      -1.4878      1.00000
    280      -1.4857      1.00000
    281      -1.4702      1.00000
    282      -1.4292      1.00000
    283      -1.3779      1.00000
    284      -1.3675      1.00000
    285      -1.3593      1.00000
    286      -1.3524      1.00000
    287      -1.3373      1.00000
    288      -1.3044      1.00000
    289      -1.2755      1.00000
    290      -1.2594      1.00000
    291      -1.2391      1.00000
    292      -1.2107      1.00000
    293      -1.2105      1.00000
    294      -1.2077      1.00000
    295      -1.1777      1.00000
    296      -1.1515      1.00000
    297      -1.1506      1.00000
    298      -1.1471      1.00000
    299      -1.1375      1.00000
    300      -1.1325      1.00000
    301      -1.1268      1.00000
    302      -1.1236      1.00000
    303      -1.1211      1.00000
    304      -1.0981      1.00000
    305      -1.0904      1.00000
    306      -1.0778      1.00000
    307      -1.0623      1.00000
    308      -1.0584      1.00000
    309      -1.0496      1.00000
    310      -1.0453      1.00000
    311      -1.0334      1.00000
    312      -1.0203      1.00000
    313      -1.0156      1.00000
    314      -0.9919      1.00000
    315      -0.9856      1.00000
    316      -0.9767      1.00000
    317      -0.9713      1.00000
    318      -0.9398      1.00000
    319      -0.9361      1.00000
    320      -0.8742      1.00000
    321      -0.8610      1.00000
    322      -0.8215      1.00000
    323      -0.8204      1.00000
    324      -0.8161      1.00000
    325      -0.7343      1.00000
    326      -0.7091      1.00000
    327      -0.6513      1.00000
    328      -0.5833      1.00000
    329      -0.5556      1.00000
    330      -0.5480      1.00000
    331      -0.2936      1.00000
    332      -0.2753      1.00000
    333      -0.2448      1.00000
    334      -0.2103      1.00000
    335      -0.1975      1.00000
    336      -0.1589      1.00000
    337      -0.1378      1.00000
    338      -0.1339      1.00000
    339      -0.1335      1.00000
    340      -0.1268      1.00000
    341      -0.1206      1.00000
    342      -0.1192      1.00000
    343      -0.0954      1.00000
    344      -0.0941      1.00000
    345      -0.0758      1.00000
    346      -0.0225      1.00000
    347       0.0183      1.00000
    348       0.0278      1.00000
    349       0.0306      1.00000
    350       0.0746      1.00000
    351       0.1952      1.00000
    352       0.3300      1.00000
    353       0.3601      1.00000
    354       0.3730      1.00000
    355       0.3786      1.00000
    356       0.4035      1.00000
    357       0.4427      1.00000
    358       0.4458      1.00000
    359       0.4524      1.00000
    360       0.4570      1.00000
    361       0.4811      1.00000
    362       0.4814      1.00000
    363       0.5047      1.00000
    364       0.5542      1.00000
    365       0.5551      1.00000
    366       0.5689      1.00000
    367       0.5809      1.00000
    368       0.5924      1.00000
    369       0.6026      1.00000
    370       0.6292      1.00000
    371       0.6297      1.00000
    372       0.6650      1.00000
    373       0.6845      1.00000
    374       0.7246      1.00000
    375       0.7411      1.00000
    376       0.8207      1.00000
    377       0.8789      1.00000
    378       0.8847      1.00000
    379       0.9645      1.00000
    380       1.0280      1.00000
    381       1.0550      1.00000
    382       1.0804      1.00000
    383       1.1265      1.00000
    384       1.1269      1.00000
    385       1.1662      1.00000
    386       1.1833      1.00000
    387       1.1902      1.00000
    388       1.2219      1.00000
    389       1.2620      1.00000
    390       1.2749      1.00000
    391       1.2847      1.00000
    392       1.2923      1.00000
    393       1.3081      1.00000
    394       1.3196      1.00000
    395       1.3237      1.00000
    396       1.3274      1.00000
    397       1.3396      1.00000
    398       1.3486      1.00000
    399       1.3807      1.00000
    400       1.3838      1.00000
    401       1.4073      1.00000
    402       1.4223      1.00000
    403       1.4294      1.00000
    404       1.4539      1.00000
    405       1.4664      1.00000
    406       1.4704      1.00000
    407       1.4752      1.00000
    408       1.4969      1.00000
    409       1.5242      1.00000
    410       1.5694      1.00000
    411       1.6315      1.00000
    412       1.7093      1.00000
    413       1.7203      1.00000
    414       1.7342      1.00000
    415       1.7785      1.00000
    416       1.8477      1.00000
    417       1.8642      1.00000
    418       1.9074      1.00000
    419       1.9090      1.00000
    420       1.9565      1.00000
    421       1.9655      1.00000
    422       1.9762      1.00000
    423       2.0228      1.00000
    424       2.0462      1.00000
    425       2.0680      1.00000
    426       2.0856      1.00000
    427       2.1202      1.00000
    428       2.1695      1.00000
    429       5.9134      0.00000
    430       6.2643      0.00000
    431       6.3457      0.00000
    432       6.7044      0.00000
    433       6.8221      0.00000
    434       6.8308      0.00000
    435       6.8374      0.00000
    436       6.8701      0.00000
    437       6.8785      0.00000
    438       6.8814      0.00000
    439       6.8848      0.00000
    440       6.9118      0.00000
    441       7.0082      0.00000
    442       7.0161      0.00000
    443       7.0220      0.00000
    444       7.0260      0.00000
    445       7.0390      0.00000
    446       7.0510      0.00000
    447       7.0548      0.00000
    448       7.0631      0.00000
    449       7.0846      0.00000
    450       7.0875      0.00000
    451       7.1163      0.00000
    452       7.1216      0.00000
    453       7.1252      0.00000
    454       7.1390      0.00000
    455       7.1990      0.00000
    456       7.2001      0.00000
    457       7.2235      0.00000
    458       7.2352      0.00000
    459       7.2369      0.00000
    460       7.2540      0.00000
    461       7.2628      0.00000
    462       7.2802      0.00000
    463       7.2885      0.00000
    464       7.2948      0.00000
    465       7.3006      0.00000
    466       7.3121      0.00000
    467       7.3361      0.00000
    468       7.3613      0.00000
    469       7.3800      0.00000
    470       7.3990      0.00000
    471       7.4180      0.00000
    472       7.4218      0.00000
    473       7.4369      0.00000
    474       7.4433      0.00000
    475       7.4585      0.00000
    476       7.4602      0.00000
    477       7.4634      0.00000
    478       7.4819      0.00000
    479       7.4967      0.00000
    480       7.5085      0.00000
    481       7.5115      0.00000
    482       7.5168      0.00000
    483       7.5485      0.00000
    484       7.5615      0.00000
    485       7.5693      0.00000
    486       7.5826      0.00000
    487       7.6201      0.00000
    488       7.6224      0.00000
    489       7.6746      0.00000
    490       7.6754      0.00000
    491       7.7164      0.00000
    492       7.7357      0.00000
    493       7.7394      0.00000
    494       7.7556      0.00000
    495       7.7810      0.00000
    496       7.7869      0.00000
    497       7.8632      0.00000
    498       7.8676      0.00000
    499       7.8824      0.00000
    500       7.8891      0.00000
    501       7.9109      0.00000
    502       7.9564      0.00000
    503       7.9774      0.00000
    504       8.0008      0.00000
    505       8.0054      0.00000
    506       8.0724      0.00000
    507       8.0946      0.00000
    508       8.1322      0.00000
    509       8.1659      0.00000
    510       8.2162      0.00000
    511       8.2498      0.00000
    512       8.2706      0.00000
    513       8.2807      0.00000
    514       8.3201      0.00000
    515       8.3468      0.00000
    516       8.3867      0.00000
    517       8.4051      0.00000
    518       8.4072      0.00000
    519       8.4175      0.00000
    520       8.4290      0.00000
    521       8.4297      0.00000
    522       8.4618      0.00000
    523       8.4697      0.00000
    524       8.4814      0.00000
    525       8.4980      0.00000
    526       8.5146      0.00000
    527       8.5415      0.00000
    528       8.6305      0.00000
    529       8.6314      0.00000
    530       8.6740      0.00000
    531       8.6844      0.00000
    532       8.7197      0.00000
    533       8.7509      0.00000
    534       8.7991      0.00000
    535       8.8357      0.00000
    536       8.8958      0.00000
    537       9.0403      0.00000
    538       9.0667      0.00000
    539       9.0981      0.00000
    540       9.1337      0.00000
    541       9.1604      0.00000
    542       9.1889      0.00000
    543       9.1923      0.00000
    544       9.2326      0.00000
    545       9.2703      0.00000
    546       9.5705      0.00000
    547       9.6378      0.00000
    548       9.6724      0.00000
    549       9.7151      0.00000
    550       9.7350      0.00000
    551       9.7471      0.00000
    552       9.7864      0.00000
    553       9.7888      0.00000
    554       9.8293      0.00000
    555       9.8403      0.00000
    556       9.8510      0.00000
    557       9.8663      0.00000
    558       9.9092      0.00000
    559       9.9240      0.00000
    560       9.9450      0.00000
    561       9.9824      0.00000
    562      10.0143      0.00000
    563      10.0178      0.00000
    564      10.0506      0.00000
    565      10.0709      0.00000
    566      10.0743      0.00000
    567      10.0797      0.00000
    568      10.1192      0.00000
 Fermi energy:         2.4682138142

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7118      1.00000
      2     -58.7077      1.00000
      3     -58.6438      1.00000
      4     -58.5966      1.00000
      5     -58.5944      1.00000
      6     -58.5371      1.00000
      7     -58.5366      1.00000
      8     -58.5200      1.00000
      9     -58.5194      1.00000
     10     -58.5030      1.00000
     11     -58.5020      1.00000
     12     -58.4945      1.00000
     13     -58.4942      1.00000
     14     -58.4912      1.00000
     15     -58.4888      1.00000
     16     -58.4850      1.00000
     17     -58.4826      1.00000
     18     -58.4792      1.00000
     19     -58.4735      1.00000
     20     -58.4697      1.00000
     21     -58.4674      1.00000
     22     -58.4638      1.00000
     23     -58.4624      1.00000
     24     -58.4555      1.00000
     25     -58.4330      1.00000
     26     -58.4310      1.00000
     27     -58.3142      1.00000
     28     -58.3131      1.00000
     29     -58.3130      1.00000
     30     -58.2941      1.00000
     31     -58.2935      1.00000
     32     -58.1392      1.00000
     33     -58.1369      1.00000
     34     -58.0543      1.00000
     35     -58.0524      1.00000
     36     -33.4929      1.00000
     37     -33.4848      1.00000
     38     -33.4518      1.00000
     39     -33.4029      1.00000
     40     -33.3964      1.00000
     41     -33.3779      1.00000
     42     -33.3328      1.00000
     43     -33.3262      1.00000
     44     -33.3169      1.00000
     45     -33.3012      1.00000
     46     -33.2930      1.00000
     47     -33.2899      1.00000
     48     -33.2814      1.00000
     49     -33.2787      1.00000
     50     -33.2669      1.00000
     51     -33.2632      1.00000
     52     -33.2505      1.00000
     53     -33.2453      1.00000
     54     -33.2438      1.00000
     55     -33.2349      1.00000
     56     -33.2277      1.00000
     57     -33.2276      1.00000
     58     -33.2227      1.00000
     59     -33.2223      1.00000
     60     -33.2151      1.00000
     61     -33.2033      1.00000
     62     -33.2018      1.00000
     63     -33.1945      1.00000
     64     -33.1918      1.00000
     65     -33.1886      1.00000
     66     -33.1807      1.00000
     67     -33.1799      1.00000
     68     -33.1695      1.00000
     69     -33.1672      1.00000
     70     -33.1645      1.00000
     71     -33.1489      1.00000
     72     -33.1419      1.00000
     73     -33.1292      1.00000
     74     -33.1273      1.00000
     75     -33.1253      1.00000
     76     -33.1218      1.00000
     77     -33.1209      1.00000
     78     -33.1122      1.00000
     79     -33.1098      1.00000
     80     -33.1070      1.00000
     81     -33.1034      1.00000
     82     -33.1021      1.00000
     83     -33.0995      1.00000
     84     -33.0979      1.00000
     85     -33.0946      1.00000
     86     -33.0917      1.00000
     87     -33.0865      1.00000
     88     -33.0812      1.00000
     89     -33.0697      1.00000
     90     -33.0680      1.00000
     91     -33.0571      1.00000
     92     -33.0466      1.00000
     93     -33.0434      1.00000
     94     -33.0306      1.00000
     95     -33.0279      1.00000
     96     -33.0243      1.00000
     97     -33.0231      1.00000
     98     -33.0208      1.00000
     99     -33.0159      1.00000
    100     -33.0090      1.00000
    101     -33.0079      1.00000
    102     -33.0057      1.00000
    103     -32.9980      1.00000
    104     -32.9832      1.00000
    105     -32.9741      1.00000
    106     -32.9736      1.00000
    107     -32.9671      1.00000
    108     -32.9635      1.00000
    109     -32.9602      1.00000
    110     -32.9504      1.00000
    111     -32.9456      1.00000
    112     -32.9424      1.00000
    113     -32.9384      1.00000
    114     -32.9238      1.00000
    115     -32.9177      1.00000
    116     -32.9153      1.00000
    117     -32.9061      1.00000
    118     -32.8969      1.00000
    119     -32.8959      1.00000
    120     -32.8903      1.00000
    121     -32.8897      1.00000
    122     -32.8834      1.00000
    123     -32.8752      1.00000
    124     -32.8707      1.00000
    125     -32.8659      1.00000
    126     -32.8620      1.00000
    127     -32.8607      1.00000
    128     -32.8604      1.00000
    129     -32.8489      1.00000
    130     -32.8476      1.00000
    131     -32.7591      1.00000
    132     -32.7572      1.00000
    133     -32.7242      1.00000
    134     -32.7088      1.00000
    135     -32.6703      1.00000
    136     -32.6686      1.00000
    137     -32.6205      1.00000
    138     -32.6176      1.00000
    139     -32.5669      1.00000
    140     -32.5588      1.00000
    141     -17.2223      1.00000
    142     -16.8781      1.00000
    143     -16.8757      1.00000
    144     -16.7828      1.00000
    145     -16.7114      1.00000
    146     -16.6615      1.00000
    147     -16.5802      1.00000
    148     -16.5700      1.00000
    149     -16.5634      1.00000
    150     -16.5116      1.00000
    151     -16.3814      1.00000
    152     -16.3780      1.00000
    153     -16.3105      1.00000
    154     -16.2178      1.00000
    155     -16.1658      1.00000
    156     -16.1077      1.00000
    157     -16.1043      1.00000
    158     -16.0456      1.00000
    159     -16.0451      1.00000
    160     -16.0038      1.00000
    161     -15.9987      1.00000
    162     -15.9904      1.00000
    163     -15.9653      1.00000
    164     -15.9601      1.00000
    165     -15.9416      1.00000
    166     -15.9287      1.00000
    167     -15.9219      1.00000
    168     -15.9014      1.00000
    169     -15.8912      1.00000
    170     -15.8801      1.00000
    171     -15.8797      1.00000
    172     -15.8423      1.00000
    173     -15.8397      1.00000
    174     -15.8175      1.00000
    175     -15.8121      1.00000
    176     -15.7806      1.00000
    177     -15.7803      1.00000
    178     -15.7445      1.00000
    179     -15.7316      1.00000
    180     -15.6986      1.00000
    181     -15.6803      1.00000
    182     -15.6670      1.00000
    183     -15.6646      1.00000
    184     -15.6432      1.00000
    185     -15.6385      1.00000
    186     -15.6114      1.00000
    187     -15.6000      1.00000
    188     -15.5898      1.00000
    189     -15.5721      1.00000
    190     -15.5698      1.00000
    191     -15.5504      1.00000
    192     -15.5474      1.00000
    193     -15.5272      1.00000
    194     -15.5233      1.00000
    195     -15.5188      1.00000
    196     -15.5063      1.00000
    197     -15.4742      1.00000
    198     -15.4648      1.00000
    199     -15.4447      1.00000
    200     -15.4371      1.00000
    201     -15.4302      1.00000
    202     -15.4135      1.00000
    203     -15.3421      1.00000
    204     -15.3366      1.00000
    205     -15.2818      1.00000
    206     -15.2756      1.00000
    207     -15.1949      1.00000
    208     -15.1774      1.00000
    209     -14.8329      1.00000
    210     -14.8211      1.00000
    211     -14.8070      1.00000
    212     -14.4414      1.00000
    213      -3.1102      1.00000
    214      -3.0888      1.00000
    215      -3.0775      1.00000
    216      -3.0718      1.00000
    217      -3.0178      1.00000
    218      -3.0143      1.00000
    219      -3.0019      1.00000
    220      -2.9701      1.00000
    221      -2.9534      1.00000
    222      -2.9416      1.00000
    223      -2.9257      1.00000
    224      -2.9104      1.00000
    225      -2.9033      1.00000
    226      -2.8559      1.00000
    227      -2.8496      1.00000
    228      -2.8447      1.00000
    229      -2.8296      1.00000
    230      -2.8034      1.00000
    231      -2.7535      1.00000
    232      -2.7490      1.00000
    233      -2.7080      1.00000
    234      -2.6606      1.00000
    235      -2.4885      1.00000
    236      -2.4421      1.00000
    237      -2.4133      1.00000
    238      -2.3956      1.00000
    239      -2.3775      1.00000
    240      -2.3699      1.00000
    241      -2.2940      1.00000
    242      -2.2886      1.00000
    243      -2.1984      1.00000
    244      -2.1653      1.00000
    245      -2.0799      1.00000
    246      -2.0622      1.00000
    247      -2.0022      1.00000
    248      -1.9977      1.00000
    249      -1.9759      1.00000
    250      -1.9692      1.00000
    251      -1.9532      1.00000
    252      -1.9408      1.00000
    253      -1.9052      1.00000
    254      -1.9024      1.00000
    255      -1.9011      1.00000
    256      -1.8819      1.00000
    257      -1.8767      1.00000
    258      -1.8561      1.00000
    259      -1.8458      1.00000
    260      -1.8166      1.00000
    261      -1.8115      1.00000
    262      -1.7750      1.00000
    263      -1.7584      1.00000
    264      -1.7557      1.00000
    265      -1.7347      1.00000
    266      -1.7277      1.00000
    267      -1.7023      1.00000
    268      -1.6932      1.00000
    269      -1.6790      1.00000
    270      -1.6444      1.00000
    271      -1.6231      1.00000
    272      -1.6154      1.00000
    273      -1.5928      1.00000
    274      -1.5869      1.00000
    275      -1.4691      1.00000
    276      -1.4625      1.00000
    277      -1.4029      1.00000
    278      -1.3879      1.00000
    279      -1.3668      1.00000
    280      -1.3285      1.00000
    281      -1.3276      1.00000
    282      -1.3138      1.00000
    283      -1.2986      1.00000
    284      -1.2644      1.00000
    285      -1.2460      1.00000
    286      -1.2373      1.00000
    287      -1.2189      1.00000
    288      -1.2148      1.00000
    289      -1.1939      1.00000
    290      -1.1848      1.00000
    291      -1.1598      1.00000
    292      -1.1441      1.00000
    293      -1.1363      1.00000
    294      -1.1276      1.00000
    295      -1.1267      1.00000
    296      -1.1172      1.00000
    297      -1.1122      1.00000
    298      -1.0977      1.00000
    299      -1.0935      1.00000
    300      -1.0837      1.00000
    301      -1.0786      1.00000
    302      -1.0585      1.00000
    303      -1.0471      1.00000
    304      -1.0381      1.00000
    305      -1.0374      1.00000
    306      -1.0239      1.00000
    307      -1.0186      1.00000
    308      -1.0138      1.00000
    309      -1.0014      1.00000
    310      -0.9750      1.00000
    311      -0.9658      1.00000
    312      -0.9612      1.00000
    313      -0.9582      1.00000
    314      -0.9348      1.00000
    315      -0.8934      1.00000
    316      -0.8885      1.00000
    317      -0.8729      1.00000
    318      -0.8118      1.00000
    319      -0.8017      1.00000
    320      -0.7847      1.00000
    321      -0.7427      1.00000
    322      -0.6879      1.00000
    323      -0.6464      1.00000
    324      -0.6126      1.00000
    325      -0.6020      1.00000
    326      -0.5502      1.00000
    327      -0.2538      1.00000
    328      -0.2355      1.00000
    329      -0.2339      1.00000
    330      -0.1906      1.00000
    331      -0.1797      1.00000
    332      -0.1553      1.00000
    333      -0.1421      1.00000
    334      -0.1362      1.00000
    335      -0.1269      1.00000
    336      -0.1224      1.00000
    337      -0.1110      1.00000
    338      -0.0943      1.00000
    339      -0.0847      1.00000
    340      -0.0617      1.00000
    341      -0.0281      1.00000
    342      -0.0140      1.00000
    343      -0.0067      1.00000
    344       0.0621      1.00000
    345       0.1159      1.00000
    346       0.1333      1.00000
    347       0.2440      1.00000
    348       0.3701      1.00000
    349       0.3892      1.00000
    350       0.4020      1.00000
    351       0.4065      1.00000
    352       0.4611      1.00000
    353       0.4822      1.00000
    354       0.4836      1.00000
    355       0.5003      1.00000
    356       0.5154      1.00000
    357       0.5232      1.00000
    358       0.5286      1.00000
    359       0.5449      1.00000
    360       0.5632      1.00000
    361       0.5789      1.00000
    362       0.6020      1.00000
    363       0.6182      1.00000
    364       0.6317      1.00000
    365       0.6474      1.00000
    366       0.6892      1.00000
    367       0.6994      1.00000
    368       0.7371      1.00000
    369       0.7531      1.00000
    370       0.8104      1.00000
    371       0.8122      1.00000
    372       0.8387      1.00000
    373       0.8745      1.00000
    374       0.9450      1.00000
    375       0.9990      1.00000
    376       1.1206      1.00000
    377       1.1269      1.00000
    378       1.1467      1.00000
    379       1.1654      1.00000
    380       1.1875      1.00000
    381       1.1912      1.00000
    382       1.2227      1.00000
    383       1.2242      1.00000
    384       1.2362      1.00000
    385       1.2678      1.00000
    386       1.3097      1.00000
    387       1.3145      1.00000
    388       1.3299      1.00000
    389       1.3332      1.00000
    390       1.3397      1.00000
    391       1.3478      1.00000
    392       1.3590      1.00000
    393       1.3661      1.00000
    394       1.3721      1.00000
    395       1.3938      1.00000
    396       1.4182      1.00000
    397       1.4311      1.00000
    398       1.4675      1.00000
    399       1.4765      1.00000
    400       1.4832      1.00000
    401       1.5159      1.00000
    402       1.5193      1.00000
    403       1.5349      1.00000
    404       1.5771      1.00000
    405       1.6042      1.00000
    406       1.6172      1.00000
    407       1.6752      1.00000
    408       1.7123      1.00000
    409       1.8033      1.00000
    410       1.8194      1.00000
    411       1.8296      1.00000
    412       1.8893      1.00000
    413       1.9048      1.00000
    414       1.9203      1.00000
    415       1.9730      1.00000
    416       2.0149      1.00000
    417       2.0230      1.00000
    418       2.0503      1.00000
    419       2.0999      1.00000
    420       2.1125      1.00000
    421       2.1404      1.00000
    422       2.2075      1.00000
    423       2.2193      1.00000
    424       2.2248      1.00000
    425       3.6274      0.00000
    426       3.6834      0.00000
    427       4.6099      0.00000
    428       4.9603      0.00000
    429       5.9087      0.00000
    430       6.2495      0.00000
    431       6.3515      0.00000
    432       6.6880      0.00000
    433       6.8063      0.00000
    434       6.8284      0.00000
    435       6.8304      0.00000
    436       6.8772      0.00000
    437       6.8796      0.00000
    438       6.8867      0.00000
    439       6.8890      0.00000
    440       6.9148      0.00000
    441       6.9962      0.00000
    442       7.0112      0.00000
    443       7.0153      0.00000
    444       7.0170      0.00000
    445       7.0359      0.00000
    446       7.0454      0.00000
    447       7.0473      0.00000
    448       7.0796      0.00000
    449       7.0928      0.00000
    450       7.1154      0.00000
    451       7.1321      0.00000
    452       7.1383      0.00000
    453       7.1448      0.00000
    454       7.1760      0.00000
    455       7.2063      0.00000
    456       7.2223      0.00000
    457       7.2363      0.00000
    458       7.2496      0.00000
    459       7.2553      0.00000
    460       7.2665      0.00000
    461       7.2775      0.00000
    462       7.2818      0.00000
    463       7.2862      0.00000
    464       7.2970      0.00000
    465       7.2983      0.00000
    466       7.3312      0.00000
    467       7.3403      0.00000
    468       7.3619      0.00000
    469       7.3738      0.00000
    470       7.3974      0.00000
    471       7.4159      0.00000
    472       7.4177      0.00000
    473       7.4362      0.00000
    474       7.4609      0.00000
    475       7.4812      0.00000
    476       7.4876      0.00000
    477       7.4948      0.00000
    478       7.4998      0.00000
    479       7.5143      0.00000
    480       7.5147      0.00000
    481       7.5279      0.00000
    482       7.5389      0.00000
    483       7.5543      0.00000
    484       7.5664      0.00000
    485       7.5668      0.00000
    486       7.5846      0.00000
    487       7.6335      0.00000
    488       7.6765      0.00000
    489       7.7032      0.00000
    490       7.7165      0.00000
    491       7.7310      0.00000
    492       7.7592      0.00000
    493       7.7782      0.00000
    494       7.7964      0.00000
    495       7.8025      0.00000
    496       7.8288      0.00000
    497       7.8653      0.00000
    498       7.8886      0.00000
    499       7.9009      0.00000
    500       7.9085      0.00000
    501       7.9276      0.00000
    502       7.9793      0.00000
    503       8.0261      0.00000
    504       8.0269      0.00000
    505       8.0761      0.00000
    506       8.1106      0.00000
    507       8.1513      0.00000
    508       8.1808      0.00000
    509       8.2539      0.00000
    510       8.2732      0.00000
    511       8.2800      0.00000
    512       8.2817      0.00000
    513       8.3198      0.00000
    514       8.3368      0.00000
    515       8.3482      0.00000
    516       8.4049      0.00000
    517       8.4105      0.00000
    518       8.4158      0.00000
    519       8.4195      0.00000
    520       8.4318      0.00000
    521       8.4337      0.00000
    522       8.4665      0.00000
    523       8.4791      0.00000
    524       8.4973      0.00000
    525       8.5015      0.00000
    526       8.5367      0.00000
    527       8.5520      0.00000
    528       8.6399      0.00000
    529       8.6581      0.00000
    530       8.6772      0.00000
    531       8.6981      0.00000
    532       8.7327      0.00000
    533       8.7796      0.00000
    534       8.8035      0.00000
    535       8.8505      0.00000
    536       8.9097      0.00000
    537       9.0385      0.00000
    538       9.0672      0.00000
    539       9.1219      0.00000
    540       9.1341      0.00000
    541       9.1672      0.00000
    542       9.1931      0.00000
    543       9.1983      0.00000
    544       9.2555      0.00000
    545       9.2703      0.00000
    546       9.5881      0.00000
    547       9.6387      0.00000
    548       9.7045      0.00000
    549       9.7220      0.00000
    550       9.7382      0.00000
    551       9.7518      0.00000
    552       9.7916      0.00000
    553       9.7950      0.00000
    554       9.8300      0.00000
    555       9.8437      0.00000
    556       9.8579      0.00000
    557       9.8740      0.00000
    558       9.9090      0.00000
    559       9.9264      0.00000
    560       9.9513      0.00000
    561       9.9971      0.00000
    562      10.0281      0.00000
    563      10.0376      0.00000
    564      10.0585      0.00000
    565      10.0706      0.00000
    566      10.0723      0.00000
    567      10.0851      0.00000
    568      10.1243      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
 -4.762 -19.227   0.015   0.011  -0.002  -0.018  -0.010   0.003
-19.227   7.190   0.008   0.002  -0.002   0.002   0.002  -0.000
  0.015   0.008 -23.122   0.018  -0.001   7.528  -0.014   0.001
  0.011   0.002   0.018 -23.191   0.001  -0.014   7.575  -0.001
 -0.002  -0.002  -0.001   0.001 -23.204   0.001  -0.001   7.585
 -0.018   0.002   7.528  -0.014   0.001   6.393   0.006  -0.000
 -0.010   0.002  -0.014   7.575  -0.001   0.006   6.377   0.000
  0.003  -0.000   0.001  -0.001   7.585  -0.000   0.000   6.369
 -0.001  -0.000  -0.002  -0.000   0.011   0.001  -0.000  -0.009
  0.008   0.009   0.021   0.013  -0.000  -0.008  -0.010  -0.000
 -0.007  -0.009  -0.012   0.008   0.002   0.007  -0.006  -0.001
  0.000   0.001  -0.000  -0.002  -0.000  -0.000   0.001  -0.004
 -0.025  -0.012  -0.023  -0.011  -0.003   0.013   0.002   0.002
 -0.001  -0.000  -0.002  -0.000   0.014   0.002  -0.000  -0.011
  0.010   0.010   0.026   0.016  -0.000  -0.011  -0.012  -0.000
 -0.009  -0.010  -0.015   0.010   0.002   0.009  -0.008  -0.001
  0.001   0.001  -0.000  -0.002   0.000  -0.000   0.002  -0.005
 -0.031  -0.014  -0.028  -0.013  -0.004   0.016   0.003   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.763 -19.226   0.017   0.011  -0.002  -0.019  -0.011   0.003
-19.226   7.188   0.008   0.002  -0.002   0.002   0.002  -0.000
  0.017   0.008 -23.122   0.018  -0.001   7.528  -0.013   0.001
  0.011   0.002   0.018 -23.190   0.001  -0.013   7.575  -0.001
 -0.002  -0.002  -0.001   0.001 -23.205   0.001  -0.001   7.585
 -0.019   0.002   7.528  -0.013   0.001   6.393   0.006  -0.000
 -0.011   0.002  -0.013   7.575  -0.001   0.006   6.377   0.000
  0.003  -0.000   0.001  -0.001   7.585  -0.000   0.000   6.369
 -0.001  -0.000  -0.002  -0.000   0.011   0.001  -0.000  -0.008
  0.008   0.008   0.023   0.012  -0.000  -0.009  -0.009  -0.000
 -0.007  -0.008  -0.014   0.008   0.002   0.008  -0.006  -0.001
  0.000   0.001  -0.000  -0.002  -0.000  -0.000   0.001  -0.004
 -0.026  -0.012  -0.026  -0.011  -0.003   0.015   0.003   0.002
 -0.001  -0.000  -0.002  -0.000   0.013   0.002  -0.000  -0.010
  0.010   0.010   0.028   0.015  -0.000  -0.012  -0.012  -0.000
 -0.009  -0.010  -0.017   0.009   0.002   0.010  -0.007  -0.001
  0.000   0.001  -0.000  -0.002   0.000  -0.000   0.002  -0.005
 -0.032  -0.014  -0.031  -0.014  -0.004   0.019   0.004   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.019  -0.005   0.001  -0.023   0.000  -0.017   0.006
 -0.138   1.529  -0.003   0.000   0.001  -0.056  -0.012   0.007  -0.002   0.239  -0.135   0.031  -0.146   0.001  -0.146   0.075
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.002   0.000   0.001  -0.064   0.022   0.000   0.044  -0.000   0.057  -0.018
  0.000   0.000   0.000   1.963   0.000   0.002  -0.082   0.000   0.000  -0.002   0.008   0.001   0.054  -0.000   0.001  -0.007
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.083   0.006   0.000  -0.004   0.049   0.006  -0.006  -0.000   0.003
 -0.000  -0.056  -0.080   0.002   0.000   0.226   0.009  -0.000   0.001  -0.403   0.107   0.002   0.208  -0.001   0.250  -0.064
  0.000  -0.012   0.002  -0.082   0.000   0.009   0.197   0.001   0.002  -0.029  -0.003  -0.002   0.260  -0.001   0.019   0.005
  0.000   0.007   0.000   0.000  -0.083  -0.000   0.001   0.204  -0.002   0.002  -0.019   0.301   0.031  -0.001  -0.001   0.013
 -0.000  -0.002   0.001   0.000   0.006   0.001   0.002  -0.002   2.803   0.021   0.002   0.239   0.035  -1.657  -0.015  -0.002
  0.019   0.239  -0.064  -0.002   0.000  -0.403  -0.029   0.002   0.021   3.798  -0.216  -0.005  -0.603  -0.015  -2.349   0.117
 -0.005  -0.135   0.022   0.008  -0.004   0.107  -0.003  -0.019   0.002  -0.216   8.754  -0.022   0.236  -0.002   0.114  -5.693
  0.001   0.031   0.000   0.001   0.049   0.002  -0.002   0.301   0.239  -0.005  -0.022   3.267   0.088  -0.150   0.003   0.015
 -0.023  -0.146   0.044   0.054   0.006   0.208   0.260   0.031   0.035  -0.603   0.236   0.088   9.781  -0.024   0.382  -0.134
  0.000   0.001  -0.000  -0.000  -0.006  -0.001  -0.001  -0.001  -1.657  -0.015  -0.002  -0.150  -0.024   0.982   0.010   0.001
 -0.017  -0.146   0.057   0.001  -0.000   0.250   0.019  -0.001  -0.015  -2.349   0.114   0.003   0.382   0.010   1.475  -0.068
  0.006   0.075  -0.018  -0.007   0.003  -0.064   0.005   0.013  -0.002   0.117  -5.693   0.015  -0.134   0.001  -0.068   3.749
 -0.001  -0.022  -0.000  -0.000  -0.046  -0.001   0.001  -0.201  -0.150   0.003   0.015  -2.075  -0.062   0.096  -0.002  -0.010
  0.021   0.072  -0.036  -0.047  -0.005  -0.130  -0.183  -0.021  -0.024   0.381  -0.134  -0.062  -6.429   0.017  -0.253   0.082
 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   0.007   0.000   0.000   0.000  -0.005  -0.001   0.000   0.000   0.010  -0.009   0.000  -0.018  -0.000  -0.006   0.005
  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   0.000   0.000  -0.000  -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   0.001   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   0.001   0.000  -0.000  -0.007   0.005  -0.000   0.011   0.000   0.004  -0.003
 -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   0.000   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   0.001  -0.000  -0.000   0.000   0.002   0.001  -0.001   0.001  -0.001  -0.007  -0.001   0.000
  0.000   0.010  -0.001   0.000   0.000  -0.007  -0.001  -0.000   0.001   0.017  -0.013   0.000  -0.026  -0.001  -0.015   0.008
 -0.000  -0.009   0.001   0.000   0.000   0.005   0.001   0.000  -0.001  -0.013   0.009  -0.000   0.021   0.000   0.008  -0.005
 -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  -0.002  -0.000   0.000
 -0.001  -0.018   0.002   0.001   0.000   0.011   0.002   0.000  -0.001  -0.026   0.021  -0.000   0.040   0.001   0.017  -0.012
  0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.007  -0.001   0.000  -0.002   0.001   0.007   0.001  -0.000
 -0.000  -0.006   0.001  -0.000  -0.000   0.004   0.001   0.000  -0.001  -0.015   0.008  -0.000   0.017   0.001   0.011  -0.005
  0.000   0.005  -0.001  -0.000  -0.000  -0.003  -0.001  -0.000   0.000   0.008  -0.005   0.000  -0.012  -0.000  -0.005   0.003
  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   0.010  -0.002  -0.001  -0.000  -0.006  -0.002  -0.000   0.001   0.016  -0.012   0.000  -0.024  -0.001  -0.010   0.007


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.656  10.195
    2        2.226   6.313   1.656  10.195
    3        2.231   6.323   1.647  10.200
    4        2.230   6.321   1.623  10.174
    5        2.230   6.320   1.621  10.172
    6        2.231   6.323   1.646  10.200
    7        2.230   6.320   1.622  10.172
    8        2.230   6.321   1.623  10.174
    9        2.236   6.328   1.664  10.227
   10        2.236   6.328   1.664  10.228
   11        2.233   6.326   1.622  10.182
   12        2.229   6.318   1.618  10.166
   13        2.230   6.319   1.620  10.169
   14        2.229   6.318   1.617  10.164
   15        2.230   6.319   1.620  10.169
   16        2.229   6.318   1.618  10.166
   17        2.229   6.318   1.617  10.164
   18        2.230   6.317   1.617  10.165
   19        2.230   6.318   1.618  10.166
   20        2.229   6.318   1.615  10.162
   21        2.230   6.319   1.619  10.167
   22        2.230   6.319   1.619  10.167
   23        2.229   6.318   1.616  10.164
   24        2.230   6.318   1.618  10.166
   25        2.230   6.317   1.617  10.165
   26        2.229   6.318   1.615  10.162
   27        2.237   6.330   1.648  10.215
   28        2.229   6.317   1.615  10.160
   29        2.228   6.316   1.613  10.158
   30        2.232   6.323   1.620  10.175
   31        2.230   6.319   1.617  10.166
   32        2.230   6.319   1.617  10.166
   33        2.237   6.330   1.648  10.215
   34        2.228   6.316   1.613  10.158
   35        2.229   6.317   1.615  10.160
   36        1.603   3.309   0.000   4.912
   37        1.580   3.569   0.000   5.149
   38        1.580   3.569   0.000   5.148
   39        1.577   3.553   0.000   5.130
   40        1.576   3.550   0.000   5.126
   41        1.576   3.549   0.000   5.125
   42        1.577   3.553   0.000   5.130
   43        1.576   3.549   0.000   5.125
   44        1.576   3.550   0.000   5.126
   45        1.595   3.457   0.000   5.052
   46        1.595   3.458   0.000   5.053
   47        1.574   3.537   0.000   5.111
   48        1.577   3.538   0.000   5.114
   49        1.578   3.546   0.000   5.124
   50        1.576   3.553   0.000   5.130
   51        1.578   3.546   0.000   5.124
   52        1.577   3.538   0.000   5.114
   53        1.576   3.553   0.000   5.130
   54        1.603   3.294   0.000   4.897
   55        1.576   3.552   0.000   5.129
   56        1.576   3.552   0.000   5.129
   57        1.579   3.560   0.000   5.140
   58        1.576   3.549   0.000   5.126
   59        1.576   3.549   0.000   5.125
   60        1.579   3.560   0.000   5.140
   61        1.576   3.549   0.000   5.125
   62        1.576   3.549   0.000   5.126
   63        1.612   3.298   0.000   4.910
   64        1.577   3.556   0.000   5.133
   65        1.576   3.549   0.000   5.125
   66        1.575   3.553   0.000   5.128
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.612   3.298   0.000   4.910
   70        1.576   3.549   0.000   5.126
   71        1.577   3.556   0.000   5.133
   72        1.576   3.542   0.000   5.118
   73        1.576   3.546   0.000   5.122
   74        1.576   3.551   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.552   0.000   5.128
   78        1.576   3.546   0.000   5.122
   79        1.576   3.542   0.000   5.118
   80        1.576   3.551   0.000   5.127
   81        1.575   3.535   0.000   5.111
   82        1.576   3.551   0.000   5.127
   83        1.576   3.551   0.000   5.127
   84        1.576   3.550   0.000   5.126
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.575   3.535   0.000   5.111
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.575   3.547   0.000   5.122
   91        1.576   3.549   0.000   5.125
   92        1.576   3.551   0.000   5.127
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.576   3.550   0.000   5.126
   96        1.576   3.549   0.000   5.125
   97        1.575   3.547   0.000   5.122
   98        1.576   3.551   0.000   5.127
   99        1.575   3.531   0.000   5.105
  100        1.575   3.531   0.000   5.105
  101        1.576   3.550   0.000   5.126
  102        1.577   3.552   0.000   5.128
  103        1.577   3.552   0.000   5.129
  104        1.576   3.550   0.000   5.126
  105        1.577   3.552   0.000   5.129
  106        1.577   3.552   0.000   5.128
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.719 475.562  56.914 724.195



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002  -0.001   0.002
    2        0.001   0.002  -0.001   0.002
    3       -0.002  -0.003  -0.043  -0.048
    4       -0.000  -0.000  -0.004  -0.004
    5       -0.000  -0.000  -0.004  -0.004
    6       -0.002  -0.003  -0.044  -0.048
    7       -0.000  -0.000  -0.004  -0.004
    8       -0.000  -0.000  -0.004  -0.004
    9       -0.001  -0.002  -0.030  -0.034
   10       -0.001  -0.002  -0.030  -0.034
   11       -0.000   0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.003  -0.003
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.001  -0.004  -0.003
   19       -0.000   0.001  -0.004  -0.003
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.001  -0.001
   22       -0.000   0.000  -0.001  -0.001
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.004  -0.003
   25       -0.000   0.001  -0.004  -0.003
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.046  -0.053
   28        0.000   0.000  -0.002  -0.002
   29        0.000   0.000  -0.002  -0.002
   30       -0.000  -0.000  -0.003  -0.004
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.003  -0.004  -0.046  -0.054
   34        0.000   0.000  -0.002  -0.002
   35        0.000   0.000  -0.002  -0.002
   36        0.014   0.713   0.000   0.726
   37       -0.000   0.002   0.000   0.002
   38       -0.000   0.002   0.000   0.002
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.002   0.000   0.002
   41        0.000   0.002   0.000   0.002
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.002   0.000   0.002
   45        0.005   0.095   0.000   0.100
   46        0.005   0.094   0.000   0.099
   47        0.000   0.002   0.000   0.003
   48        0.002   0.051   0.000   0.053
   49        0.001   0.046   0.000   0.048
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.047   0.000   0.048
   52        0.002   0.052   0.000   0.053
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.742   0.000   0.756
   55        0.000   0.001   0.000   0.001
   56        0.000   0.001   0.000   0.001
   57        0.000   0.023   0.000   0.024
   58        0.000   0.001   0.000   0.001
   59        0.000   0.002   0.000   0.002
   60        0.000   0.023   0.000   0.024
   61        0.000   0.001   0.000   0.002
   62        0.000   0.001   0.000   0.001
   63        0.012   0.678   0.000   0.690
   64        0.000   0.004   0.000   0.004
   65        0.000   0.005   0.000   0.005
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.007   0.000   0.007
   68        0.000   0.007   0.000   0.007
   69        0.012   0.677   0.000   0.689
   70        0.000   0.005   0.000   0.005
   71        0.000   0.004   0.000   0.004
   72        0.000   0.019   0.000   0.019
   73        0.000   0.018   0.000   0.018
   74        0.000   0.002   0.000   0.002
   75        0.000   0.003   0.000   0.003
   76        0.000   0.003   0.000   0.003
   77        0.000   0.000   0.000   0.000
   78        0.000   0.018   0.000   0.018
   79        0.000   0.019   0.000   0.019
   80        0.000   0.002   0.000   0.002
   81        0.001   0.023   0.000   0.024
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.023   0.000   0.024
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.006   0.000   0.006
   91        0.000   0.006   0.000   0.006
   92        0.000   0.002   0.000   0.002
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95        0.000   0.000   0.000   0.000
   96        0.000   0.006   0.000   0.006
   97        0.000   0.006   0.000   0.006
   98        0.000   0.002   0.000   0.002
   99        0.001   0.021   0.000   0.022
  100        0.001   0.021   0.000   0.022
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.063   3.491  -0.298   3.257
 
    CHARGE:  cpu time    0.1211: real time    0.1218
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  114.3115: real time  115.8819
    FORNL :  cpu time    0.8211: real time    0.8355
    STRESS:  cpu time    2.4004: real time    2.4508
    FORCOR:  cpu time    0.3549: real time    0.3590
    FORHAR:  cpu time    0.0445: 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  -21767.94229-21658.78348-14550.41150   -22.15568     0.56917     0.54448
  Hartree  7089.72848  7129.55601 11782.97820   -14.98615     0.31428     0.31644
  E(xc)   -3308.88326 -3309.10935 -3307.69410     0.00235     0.00033     0.00065
  Local     357.40796   238.09933-11446.88992    35.73817    -0.85472    -0.86867
  n-local -1023.92363 -1019.72547 -1018.58677    -0.25041    -0.00081    -0.01224
  augment  2314.39173  2311.31899  2305.97954     0.12986    -0.00016     0.00484
  Kinetic 15840.44876 15809.08872 15740.74957     1.87201    -0.01981     0.02354
  Fock    -2677.40435 -2677.76882 -2678.96007     0.01985    -0.02557    -0.02604
  -------------------------------------------------------------------------------------
  Total      -6.93337    -8.08084    -3.59182     0.37001    -0.01730    -0.01701
  in kB      -9.04728   -10.54460    -4.68693     0.48283    -0.02258    -0.02220
  external pressure =       -8.09 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
 -----------------------------------------------------------------------------------------------
   0.659E+01 0.802E+02 -.318E+02   -.682E+01 -.802E+02 0.318E+02   0.128E+00 -.157E+01 -.527E+00   0.728E-03 -.160E-01 -.427E-02
   -.665E+01 -.805E+02 -.316E+02   0.688E+01 0.805E+02 0.316E+02   -.126E+00 0.155E+01 -.517E+00   -.163E-02 0.145E-01 -.417E-02
   0.110E+03 0.701E+01 -.116E+01   -.107E+03 -.725E+01 0.326E-01   -.442E+00 0.177E+00 -.517E-01   -.116E-01 0.844E-02 -.251E-02
   0.218E+02 0.341E+02 0.220E+01   -.218E+02 -.335E+02 -.206E+01   -.237E+00 0.826E-01 0.677E-01   -.109E-01 -.927E-02 -.433E-02
   0.258E+02 -.383E+02 0.222E+01   -.260E+02 0.380E+02 -.207E+01   -.195E+00 -.117E+00 0.639E-01   -.910E-02 0.659E-02 -.510E-02
   -.109E+03 -.697E+01 -.101E+01   0.107E+03 0.719E+01 -.132E+00   0.466E+00 -.176E+00 -.528E-01   0.121E-01 -.755E-02 -.257E-02
   -.257E+02 0.382E+02 0.222E+01   0.259E+02 -.379E+02 -.207E+01   0.199E+00 0.114E+00 0.644E-01   0.973E-02 -.726E-02 -.515E-02
   -.219E+02 -.341E+02 0.216E+01   0.218E+02 0.335E+02 -.201E+01   0.236E+00 -.819E-01 0.671E-01   0.112E-01 0.900E-02 -.446E-02
   -.443E+01 -.177E+03 -.719E+02   0.449E+01 0.177E+03 0.729E+02   -.562E-01 -.965E+00 0.185E+01   0.313E-04 0.224E-02 0.252E-01
   0.442E+01 0.177E+03 -.714E+02   -.448E+01 -.177E+03 0.723E+02   0.577E-01 0.970E+00 0.187E+01   -.108E-02 -.178E-02 0.255E-01
   -.123E-01 -.126E+00 -.778E+01   0.133E-01 0.132E+00 0.882E+01   -.161E-03 -.209E-02 0.343E+00   -.392E-03 -.612E-03 0.127E-01
   0.448E+02 -.303E+02 -.310E+02   -.453E+02 0.300E+02 0.304E+02   -.976E-01 0.746E-02 -.927E-01   -.717E-02 0.563E-02 0.194E-01
   0.427E+02 0.306E+02 -.275E+02   -.431E+02 -.303E+02 0.267E+02   -.996E-01 -.133E-01 -.840E-01   -.753E-02 -.430E-02 0.200E-01
   0.125E+02 -.111E+01 -.731E+01   -.126E+02 0.116E+01 0.708E+01   -.549E-01 -.185E-02 -.511E-02   -.733E-02 -.867E-03 0.132E-01
   -.427E+02 -.306E+02 -.275E+02   0.431E+02 0.303E+02 0.266E+02   0.993E-01 0.136E-01 -.832E-01   0.784E-02 0.481E-02 0.203E-01
   -.448E+02 0.303E+02 -.310E+02   0.452E+02 -.300E+02 0.304E+02   0.990E-01 -.745E-02 -.925E-01   0.787E-02 -.524E-02 0.195E-01
   -.125E+02 0.107E+01 -.729E+01   0.126E+02 -.112E+01 0.706E+01   0.569E-01 0.178E-02 -.268E-02   0.772E-02 -.334E-04 0.133E-01
   0.449E+02 -.425E+02 0.357E+01   -.461E+02 0.430E+02 -.312E+01   0.481E-01 -.172E+00 0.135E+00   -.100E-02 0.614E-03 0.472E-02
   0.451E+02 0.427E+02 0.335E+01   -.464E+02 -.432E+02 -.287E+01   0.279E-01 0.155E+00 0.127E+00   -.643E-03 0.528E-03 0.307E-02
   0.133E+02 -.889E+00 0.450E+01   -.134E+02 0.929E+00 -.440E+01   -.768E-01 -.106E-01 0.478E-01   -.430E-02 -.111E-02 0.302E-02
   0.890E+00 -.139E+02 -.437E+00   -.928E+00 0.138E+02 0.578E+00   0.661E-02 -.735E-01 0.355E-01   0.104E-02 0.296E-02 0.345E-02
   -.860E+00 0.139E+02 -.424E+00   0.896E+00 -.138E+02 0.565E+00   -.619E-02 0.736E-01 0.358E-01   -.164E-03 -.258E-02 0.354E-02
   0.647E-02 -.874E-02 0.108E+01   -.687E-02 0.923E-02 -.971E+00   0.788E-04 -.117E-03 0.195E-01   0.362E-03 -.385E-03 0.321E-02
   -.451E+02 -.427E+02 0.331E+01   0.464E+02 0.432E+02 -.283E+01   -.300E-01 -.152E+00 0.124E+00   0.865E-04 0.180E-04 0.294E-02
   -.450E+02 0.426E+02 0.359E+01   0.462E+02 -.430E+02 -.313E+01   -.481E-01 0.172E+00 0.135E+00   0.678E-03 -.186E-03 0.477E-02
   -.133E+02 0.848E+00 0.449E+01   0.134E+02 -.886E+00 -.438E+01   0.760E-01 0.828E-02 0.448E-01   0.393E-02 0.108E-03 0.299E-02
   0.164E+03 0.415E+01 0.128E+03   -.164E+03 -.425E+01 -.126E+03   0.957E+00 0.570E-01 -.379E+00   -.679E-02 0.723E-02 -.293E-01
   0.313E+02 0.512E+02 0.191E+02   -.314E+02 -.511E+02 -.188E+02   -.937E-01 0.813E-01 -.111E+00   -.747E-02 -.550E-02 -.185E-01
   0.309E+02 -.535E+02 0.221E+02   -.310E+02 0.535E+02 -.220E+02   -.799E-01 -.887E-01 -.100E+00   -.863E-02 0.213E-02 -.175E-01
   0.932E-01 0.100E-01 0.159E+02   -.100E+00 -.101E-01 -.155E+02   0.146E-02 0.103E-03 -.133E-01   0.548E-03 0.380E-03 -.176E-01
   -.107E+01 0.181E+02 0.709E+01   0.112E+01 -.180E+02 -.712E+01   -.347E-02 0.516E-01 -.381E-01   -.498E-03 -.330E-02 -.129E-01
   0.111E+01 -.181E+02 0.710E+01   -.116E+01 0.180E+02 -.713E+01   0.380E-02 -.517E-01 -.380E-01   0.133E-02 0.292E-02 -.128E-01
   -.164E+03 -.414E+01 0.128E+03   0.164E+03 0.424E+01 -.125E+03   -.958E+00 -.518E-01 -.383E+00   0.634E-02 -.609E-02 -.292E-01
   -.310E+02 0.534E+02 0.220E+02   0.310E+02 -.534E+02 -.219E+02   0.812E-01 0.884E-01 -.106E+00   0.831E-02 -.279E-02 -.177E-01
   -.313E+02 -.512E+02 0.191E+02   0.314E+02 0.511E+02 -.188E+02   0.933E-01 -.812E-01 -.111E+00   0.694E-02 0.508E-02 -.183E-01
   -.911E-02 -.568E-02 -.112E+03   0.143E-01 0.427E-02 0.114E+03   -.464E-02 0.159E-02 -.199E+01   -.150E-03 0.331E-03 0.763E-02
   0.359E+01 0.142E+02 0.884E+02   -.393E+01 -.122E+02 -.956E+02   0.329E+00 -.119E+01 0.621E+01   0.939E-03 -.727E-02 0.102E-01
   -.362E+01 -.142E+02 0.883E+02   0.397E+01 0.122E+02 -.956E+02   -.333E+00 0.119E+01 0.620E+01   -.139E-02 0.697E-02 0.102E-01
   0.367E+02 0.209E+01 0.847E+02   -.367E+02 -.223E+01 -.927E+02   0.689E-01 0.182E+00 0.717E+01   -.538E-02 0.118E-03 0.659E-02
   0.929E+01 0.138E+02 0.937E+02   -.915E+01 -.137E+02 -.101E+03   -.970E-01 -.119E+00 0.650E+01   -.509E-02 -.278E-02 0.640E-02
   0.103E+02 -.150E+02 0.931E+02   -.102E+02 0.150E+02 -.100E+03   -.244E-01 0.448E-01 0.645E+01   -.471E-02 0.234E-02 0.622E-02
   -.366E+02 -.210E+01 0.846E+02   0.366E+02 0.224E+01 -.926E+02   -.603E-01 -.182E+00 0.717E+01   0.565E-02 0.313E-03 0.658E-02
   -.102E+02 0.150E+02 0.931E+02   0.102E+02 -.150E+02 -.100E+03   0.281E-01 -.460E-01 0.645E+01   0.502E-02 -.261E-02 0.623E-02
   -.930E+01 -.137E+02 0.937E+02   0.916E+01 0.137E+02 -.101E+03   0.958E-01 0.120E+00 0.650E+01   0.522E-02 0.261E-02 0.645E-02
   -.215E+01 -.288E+03 -.189E+03   0.223E+01 0.306E+03 0.203E+03   -.971E-01 -.160E+02 -.126E+02   0.845E-02 0.125E-01 0.120E-01
   0.210E+01 0.288E+03 -.189E+03   -.216E+01 -.306E+03 0.203E+03   0.833E-01 0.161E+02 -.126E+02   -.894E-02 -.124E-01 0.123E-01
   -.169E-01 0.174E+00 -.123E+03   0.189E-01 -.190E+00 0.132E+03   -.176E-02 0.113E-01 -.780E+01   -.212E-03 -.176E-03 0.331E-02
   0.387E+02 -.196E+02 -.104E+03   -.382E+02 0.191E+02 0.111E+03   -.661E+00 0.797E+00 -.613E+01   -.564E-02 -.777E-03 -.356E-02
   0.354E+02 0.151E+02 -.102E+03   -.348E+02 -.141E+02 0.109E+03   -.771E+00 -.118E+01 -.585E+01   -.724E-02 -.388E-03 -.167E-03
   0.761E+01 -.118E+00 -.100E+03   -.750E+01 0.934E-01 0.107E+03   -.833E-01 -.325E-01 -.615E+01   -.489E-02 -.362E-03 0.691E-03
   -.353E+02 -.151E+02 -.102E+03   0.347E+02 0.142E+02 0.109E+03   0.777E+00 0.118E+01 -.585E+01   0.741E-02 0.574E-03 -.163E-03
   -.385E+02 0.196E+02 -.104E+03   0.380E+02 -.192E+02 0.111E+03   0.674E+00 -.796E+00 -.612E+01   0.608E-02 0.995E-03 -.353E-02
   -.759E+01 0.133E+00 -.100E+03   0.748E+01 -.109E+00 0.107E+03   0.846E-01 0.324E-01 -.616E+01   0.511E-02 -.493E-04 0.686E-03
   0.305E-02 0.798E-02 0.125E+03   -.375E-02 -.970E-02 -.127E+03   0.281E-04 0.141E-02 0.227E+01   -.190E-03 0.341E-03 -.941E-02
   0.193E+01 0.346E+02 -.773E+02   -.205E+01 -.343E+02 0.842E+02   0.164E+00 -.306E+00 -.615E+01   0.893E-04 -.400E-02 -.118E-01
   -.192E+01 -.347E+02 -.773E+02   0.204E+01 0.344E+02 0.843E+02   -.165E+00 0.298E+00 -.615E+01   -.478E-03 0.364E-02 -.118E-01
   0.184E+02 0.379E+01 -.739E+02   -.160E+02 -.416E+01 0.803E+02   -.175E+01 0.344E+00 -.587E+01   -.290E-02 0.489E-02 -.885E-02
   0.153E+02 0.141E+02 -.969E+02   -.155E+02 -.142E+02 0.104E+03   0.210E+00 0.776E-02 -.653E+01   -.432E-02 -.189E-02 -.729E-02
   0.164E+02 -.152E+02 -.963E+02   -.167E+02 0.153E+02 0.104E+03   0.280E+00 -.921E-01 -.648E+01   -.368E-02 0.484E-03 -.711E-02
   -.184E+02 -.378E+01 -.739E+02   0.160E+02 0.414E+01 0.804E+02   0.176E+01 -.340E+00 -.588E+01   0.307E-02 -.446E-02 -.879E-02
   -.165E+02 0.151E+02 -.963E+02   0.167E+02 -.153E+02 0.104E+03   -.279E+00 0.892E-01 -.648E+01   0.394E-02 -.765E-03 -.713E-02
   -.153E+02 -.141E+02 -.969E+02   0.155E+02 0.142E+02 0.104E+03   -.209E+00 -.631E-02 -.653E+01   0.447E-02 0.173E-02 -.728E-02
   0.261E+03 0.238E+01 0.157E+03   -.281E+03 -.300E+01 -.172E+03   0.169E+02 0.536E+00 0.122E+02   -.155E-01 -.236E-01 -.922E-02
   0.311E+02 0.305E+02 0.998E+02   -.318E+02 -.300E+02 -.107E+03   0.684E+00 -.488E+00 0.638E+01   -.696E-02 -.667E-02 -.549E-02
   0.347E+02 -.341E+02 0.102E+03   -.359E+02 0.338E+02 -.109E+03   0.102E+01 0.312E+00 0.665E+01   -.713E-02 0.552E-02 -.528E-02
   -.184E+00 0.127E-01 0.105E+03   0.201E+00 -.139E-01 -.112E+03   -.104E-01 0.973E-03 0.608E+01   0.221E-03 0.208E-03 -.612E-02
   -.305E+00 0.127E+02 0.104E+03   0.296E+00 -.127E+02 -.111E+03   -.415E-01 -.924E-01 0.644E+01   -.653E-04 -.309E-02 -.343E-02
   0.278E+00 -.127E+02 0.104E+03   -.268E+00 0.127E+02 -.111E+03   0.418E-01 0.915E-01 0.644E+01   0.479E-03 0.288E-02 -.342E-02
   -.261E+03 -.229E+01 0.157E+03   0.281E+03 0.295E+01 -.172E+03   -.169E+02 -.572E+00 0.122E+02   0.151E-01 0.244E-01 -.928E-02
   -.348E+02 0.340E+02 0.102E+03   0.360E+02 -.336E+02 -.109E+03   -.102E+01 -.326E+00 0.665E+01   0.695E-02 -.603E-02 -.539E-02
   -.310E+02 -.306E+02 0.998E+02   0.317E+02 0.300E+02 -.107E+03   -.683E+00 0.481E+00 0.638E+01   0.674E-02 0.634E-02 -.545E-02
   0.398E+02 -.283E+02 0.130E+03   -.407E+02 0.281E+02 -.136E+03   0.844E+00 0.208E+00 0.534E+01   -.441E-02 -.659E-03 -.795E-02
   0.401E+02 0.268E+02 0.128E+03   -.410E+02 -.264E+02 -.134E+03   0.897E+00 -.381E+00 0.522E+01   -.272E-02 0.642E-03 -.100E-01
   0.760E+01 -.823E+00 0.105E+03   -.749E+01 0.864E+00 -.112E+03   -.752E-01 -.617E-01 0.608E+01   -.422E-02 -.454E-03 -.662E-02
   0.264E+00 -.433E+01 0.106E+03   -.295E+00 0.397E+01 -.113E+03   0.393E-01 0.426E+00 0.613E+01   0.610E-03 0.870E-03 -.524E-02
   -.213E+00 0.432E+01 0.106E+03   0.239E+00 -.397E+01 -.113E+03   -.342E-01 -.427E+00 0.613E+01   -.101E-03 -.688E-03 -.526E-02
   0.630E-02 0.267E-02 0.102E+03   -.714E-02 -.287E-02 -.109E+03   0.643E-03 0.261E-03 0.619E+01   0.198E-03 -.186E-03 -.488E-02
   -.402E+02 -.269E+02 0.128E+03   0.411E+02 0.265E+02 -.134E+03   -.902E+00 0.380E+00 0.522E+01   0.235E-02 -.444E-03 -.998E-02
   -.398E+02 0.284E+02 0.130E+03   0.407E+02 -.281E+02 -.136E+03   -.845E+00 -.206E+00 0.533E+01   0.428E-02 0.874E-03 -.808E-02
   -.761E+01 0.865E+00 0.105E+03   0.750E+01 -.908E+00 -.112E+03   0.745E-01 0.622E-01 0.608E+01   0.403E-02 0.576E-05 -.664E-02
   0.346E+02 0.123E+01 -.859E+02   -.356E+02 -.132E+01 0.927E+02   0.974E+00 0.114E+00 -.626E+01   0.197E-02 0.587E-03 0.251E-03
   0.106E+02 0.135E+02 -.931E+02   -.107E+02 -.132E+02 0.100E+03   0.117E+00 -.849E-01 -.631E+01   -.206E-02 -.149E-02 -.555E-03
   0.103E+02 -.137E+02 -.925E+02   -.104E+02 0.135E+02 0.995E+02   0.109E+00 0.788E-01 -.625E+01   -.228E-02 0.820E-03 -.277E-03
   0.182E-01 -.106E-01 -.100E+03   -.202E-01 0.113E-01 0.108E+03   0.174E-02 -.583E-03 -.653E+01   0.244E-03 0.192E-03 -.223E-03
   -.351E+00 0.554E+01 -.982E+02   0.364E+00 -.541E+01 0.105E+03   -.138E-01 -.107E+00 -.632E+01   -.745E-04 -.129E-02 -.570E-03
   0.365E+00 -.553E+01 -.982E+02   -.380E+00 0.540E+01 0.105E+03   0.149E-01 0.108E+00 -.633E+01   0.477E-03 0.110E-02 -.588E-03
   -.346E+02 -.129E+01 -.858E+02   0.356E+02 0.138E+01 0.926E+02   -.975E+00 -.115E+00 -.625E+01   -.219E-02 -.107E-03 0.292E-03
   -.103E+02 0.138E+02 -.925E+02   0.104E+02 -.135E+02 0.995E+02   -.109E+00 -.762E-01 -.625E+01   0.215E-02 -.108E-02 -.248E-03
   -.106E+02 -.135E+02 -.931E+02   0.107E+02 0.132E+02 0.100E+03   -.119E+00 0.849E-01 -.632E+01   0.180E-02 0.129E-02 -.589E-03
   0.452E+02 -.406E+02 -.128E+03   -.467E+02 0.413E+02 0.134E+03   0.152E+01 -.745E+00 -.576E+01   -.520E-02 0.212E-02 0.125E-01
   0.441E+02 0.409E+02 -.125E+03   -.455E+02 -.417E+02 0.132E+03   0.137E+01 0.805E+00 -.565E+01   -.518E-02 -.117E-02 0.116E-01
   0.105E+02 -.283E+00 -.105E+03   -.109E+02 0.308E+00 0.112E+03   0.393E+00 -.320E-01 -.631E+01   -.360E-02 -.447E-03 0.736E-02
   0.894E+00 -.787E+01 -.109E+03   -.938E+00 0.775E+01 0.116E+03   0.627E-01 0.129E+00 -.641E+01   0.277E-03 0.245E-02 0.765E-02
   -.939E+00 0.788E+01 -.109E+03   0.985E+00 -.775E+01 0.116E+03   -.626E-01 -.128E+00 -.641E+01   0.160E-03 -.224E-02 0.766E-02
   -.474E-02 -.647E-02 -.104E+03   0.490E-02 0.736E-02 0.111E+03   0.476E-04 -.677E-03 -.639E+01   0.187E-03 -.212E-03 0.586E-02
   -.440E+02 -.409E+02 -.125E+03   0.454E+02 0.417E+02 0.132E+03   -.137E+01 -.800E+00 -.565E+01   0.493E-02 0.152E-02 0.116E-01
   -.453E+02 0.406E+02 -.128E+03   0.469E+02 -.414E+02 0.134E+03   -.152E+01 0.746E+00 -.574E+01   0.504E-02 -.194E-02 0.126E-01
   -.105E+02 0.219E+00 -.105E+03   0.109E+02 -.238E+00 0.112E+03   -.392E+00 0.265E-01 -.631E+01   0.341E-02 -.130E-03 0.738E-02
   -.116E+01 -.345E+02 0.698E+02   0.124E+01 0.353E+02 -.745E+02   -.103E+00 -.737E+00 0.405E+01   -.359E-03 -.287E-02 0.988E-02
   0.121E+01 0.345E+02 0.697E+02   -.130E+01 -.353E+02 -.743E+02   0.104E+00 0.738E+00 0.404E+01   -.756E-04 0.313E-02 0.990E-02
   0.312E-04 -.254E-01 0.969E+02   0.273E-03 0.280E-01 -.104E+03   -.296E-03 -.216E-02 0.576E+01   -.182E-03 -.274E-03 0.413E-02
   0.153E+02 -.117E+02 0.981E+02   -.153E+02 0.117E+02 -.106E+03   0.264E+00 -.539E-01 0.655E+01   -.317E-02 0.119E-02 0.453E-02
   0.150E+02 0.119E+02 0.987E+02   -.151E+02 -.120E+02 -.106E+03   0.264E+00 0.655E-01 0.661E+01   -.340E-02 -.691E-03 0.414E-02
   0.758E+01 -.361E+00 0.100E+03   -.771E+01 0.375E+00 -.108E+03   0.151E+00 -.147E-01 0.640E+01   -.318E-02 -.441E-03 0.318E-02
   -.150E+02 -.119E+02 0.986E+02   0.151E+02 0.120E+02 -.106E+03   -.263E+00 -.641E-01 0.660E+01   0.356E-02 0.943E-03 0.411E-02
   -.153E+02 0.117E+02 0.981E+02   0.154E+02 -.117E+02 -.106E+03   -.265E+00 0.540E-01 0.655E+01   0.343E-02 -.101E-02 0.454E-02
   -.759E+01 0.342E+00 0.100E+03   0.772E+01 -.354E+00 -.108E+03   -.152E+00 0.131E-01 0.640E+01   0.337E-02 0.638E-05 0.318E-02
 -----------------------------------------------------------------------------------------------
   0.218E-01 0.185E-01 0.732E+01   -.672E-12 0.146E-12 0.881E-12   0.156E-01 -.316E-01 -.136E+01   0.666E-03 -.192E-02 0.146E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01273      5.60842      2.39037        -0.253096     -0.043158     -0.093982
     -0.01284      9.48616      2.39054         0.258592      0.058455     -0.096661
      3.77482      1.90117      2.37621         1.467024     -0.252342     -0.580014
      3.76554      5.66586      2.39659         0.165934      0.377725      0.084123
      3.76738      9.42707      2.39654        -0.056065     -0.140517      0.087930
      7.54729      1.87271      2.37632        -1.471639      0.245820     -0.587802
      7.55416      5.66808      2.39653         0.050797      0.145953      0.089074
      7.55586      9.42945      2.39655        -0.163558     -0.381357      0.085152
     -0.00512     -0.06047      0.09963         0.089313      0.244892     -0.214305
      0.00505      3.83435      0.10022        -0.084995     -0.247504     -0.229959
     -0.00001      7.54752      0.01234         0.000423      0.007554      0.315013
      3.76774      0.00260     -0.00267        -0.249116     -0.226263     -0.361350
      3.76800      3.77169     -0.00384        -0.150007      0.197382     -0.524979
      3.77161      7.54757      0.00041        -0.009204      0.039127     -0.132886
      7.55343      0.00216     -0.00377         0.150523     -0.200383     -0.528893
      7.55378      3.77120     -0.00262         0.243867      0.226775     -0.366641
      7.54983      7.54765      0.00043         0.010016     -0.036934     -0.131474
      1.88896     -0.01035      7.19146        -0.802494      0.365810      0.172277
      1.88814      3.78352      7.19141        -0.831109     -0.391657      0.184102
      1.88410      7.54743      7.18617        -0.122294      0.025168      0.038480
      5.66096     -0.00202      7.18618        -0.027848     -0.054828      0.092081
      5.66052      3.77584      7.18620         0.025599      0.054411      0.091885
      5.66073      7.54762      7.18574        -0.000313      0.000247      0.036349
      9.43321     -0.00962      7.19129         0.830261      0.393188      0.184902
      9.43251      3.78413      7.19147         0.803493     -0.367444      0.171761
      9.43736      7.54775      7.18615         0.121372     -0.024313      0.036372
      1.95215      1.89267      4.75755        -0.349394     -0.122062      2.358443
      1.87873      5.66495      4.78415         0.045412     -0.036646      0.283211
      1.87837      9.43042      4.78284         0.083019      0.148238      0.140696
      5.66080      1.88691      4.79102        -0.007236     -0.000066      0.430430
      5.66069      5.66359      4.78838         0.037417      0.040452     -0.000739
      5.66078      9.43166      4.78839        -0.039864     -0.040489     -0.000635
      9.36918      1.88118      4.75699         0.355828      0.121509      2.375765
      9.44308      5.66476      4.78278        -0.083012     -0.143745      0.141345
      9.44264      9.43030      4.78423        -0.042519      0.036295      0.280991
      0.00005      1.88687      0.35203        -0.000443      0.000793     -0.587701
     -0.00533      5.67038      0.39693         0.032640      0.645574     -0.149167
      0.00537      9.42512      0.39704        -0.033470     -0.651482     -0.151440
      3.77670      1.88705      0.40802         0.049513      0.073362      0.237882
      3.77452      5.65875      0.41263         0.020505     -0.081514      0.103119
      3.77459      9.43684      0.41292         0.038289      0.040234      0.075732
      7.54472      1.88673      0.40798        -0.048487     -0.072015      0.241226
      7.54684      5.65846      0.41291        -0.037901     -0.042427      0.076294
      7.54692      9.43650      0.41262        -0.020891      0.081780      0.103035
     -0.01334     -0.04014      1.94285        -0.027856     -0.400828      0.022580
      0.01342      3.81429      1.94251         0.025480      0.394477      0.032251
      0.00000      7.54774      1.96234        -0.000358     -0.004077     -0.180479
      3.76471      0.00651      1.99093        -0.265332      0.480048      0.223734
      3.76859      3.77053      1.98798        -0.275461     -0.387468      0.267069
      3.77449      7.54789      1.98198         0.008874     -0.065301      0.035774
      7.55277      0.00316      1.98792         0.275340      0.393432      0.269132
      7.55663      3.76740      1.99087         0.266761     -0.484371      0.225892
      7.54694      7.54739      1.98197        -0.008992      0.063434      0.036040
      0.00004      1.88687      4.43301        -0.001062      0.000184      0.415659
      0.00024      5.66293      4.39052         0.069373     -0.031264     -0.073101
     -0.00020      9.43233      4.39047        -0.071789      0.029774     -0.069986
      3.77204      1.88096      4.38513         0.323371      0.033016     -0.294575
      3.77605      5.65959      4.37829         0.004409     -0.023979     -0.023496
      3.77575      9.43561      4.37800         0.046537      0.004421      0.003258
      7.54920      1.89285      4.38522        -0.319077     -0.031706     -0.296692
      7.54565      5.65965      4.37802        -0.044816     -0.005036      0.002531
      7.54539      9.43565      4.37828        -0.004769      0.024111     -0.023869
      1.89431      1.89742      2.81357        -0.527500     -0.030415     -1.121722
      1.90270      5.66069      2.81016        -0.003967     -0.026575      0.002514
      1.89954      9.43818      2.80757        -0.055841      0.012078      0.050008
      5.66062      1.88691      2.82485         0.005543      0.000020     -0.063600
      5.66098      5.65888      2.80754        -0.058752     -0.070705     -0.055481
      5.66042      9.43637      2.80754         0.061139      0.070484     -0.055204
      9.42688      1.87629      2.81390         0.531911      0.032135     -1.127764
      9.42180      5.65716      2.80764         0.059961     -0.014107      0.047780
      9.41886      9.43460      2.81011        -0.003177      0.025778      0.004201
      1.88615      0.01272      5.19767         0.117077      0.001928     -0.394991
      1.88623      3.76253      5.19859         0.132843      0.027459     -0.417332
      1.88826      7.54770      5.20268         0.020667     -0.031661     -0.078293
      5.66151      0.00341      5.20156         0.015100      0.138738     -0.096638
      5.65991      3.77039      5.20155        -0.014496     -0.138638     -0.096468
      5.66072      7.54763      5.20228        -0.000032     -0.000140     -0.024891
      9.43523      0.01119      5.19865        -0.134163     -0.022462     -0.419240
      9.43528      3.76116      5.19771        -0.117753     -0.005829     -0.397912
      9.43318      7.54759      5.20269        -0.021005      0.029167     -0.078855
      1.87399      1.88710      6.76597         0.112163      0.035874     -0.348210
      1.88688      5.65782      6.77282         0.047075      0.141093     -0.142269
      1.88682      9.43764      6.77284         0.042516     -0.165176     -0.123958
      5.66071      1.88689      6.77119         0.000121      0.000203     -0.075659
      5.66075      5.65892      6.77193        -0.002603      0.004598     -0.024314
      5.66068      9.43634      6.77193         0.002491     -0.004935     -0.024432
      9.44745      1.88666      6.76604        -0.112733     -0.034052     -0.350515
      9.43462      5.65766      6.77285        -0.043013      0.163968     -0.124635
      9.43456      9.43744      6.77282        -0.047420     -0.141536     -0.142226
      1.89059      0.00151      9.16234         0.224156     -0.084519      0.197413
      1.89190      3.77235      9.16165         0.238057      0.099361      0.210821
      1.89103      7.54688      9.16484         0.050038     -0.012069      0.008662
      5.66066     -0.00021      9.16648         0.029572      0.025787      0.076108
      5.66073      3.77402      9.16647        -0.026848     -0.025714      0.076402
      5.66071      7.54763      9.16585         0.000294     -0.000149      0.018701
      9.42961      0.00143      9.16170        -0.243501     -0.098564      0.208707
      9.43077      3.77233      9.16228        -0.221485      0.085113      0.200774
      9.43042      7.54840      9.16484        -0.050672      0.011357      0.008823
     -0.00021      0.01380      7.59023        -0.036063     -0.036528     -0.001215
      0.00026      3.76001      7.59015         0.033925      0.036783      0.000081
      0.00001      7.54763      7.59301        -0.000351     -0.000283     -0.104082
      3.77407      0.00140      7.59543         0.228407      0.017114      0.086754
      3.77422      3.77245      7.59544         0.204052     -0.012616      0.104451
      3.77469      7.54766      7.59648         0.037280     -0.002928      0.022077
      7.54721      0.00135      7.59544        -0.204115      0.012591      0.104872
      7.54733      3.77241      7.59542        -0.227173     -0.017140      0.087751
      7.54675      7.54760      7.59648        -0.037245      0.002643      0.022240
 -----------------------------------------------------------------------------------
    total drift:                                0.013330      0.005357      0.125135


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.30092846 eV

  energy  without entropy=    -1172.30092846  energy(sigma->0) =    -1172.30092846
 
 d Force = 0.2131071E+00[ 0.971E-01, 0.329E+00]  d Energy = 0.2211703E+00-0.806E-02
 d Force =-0.2651395E+02[-0.294E+02,-0.236E+02]  d Ewald  =-0.2648812E+02-0.258E-01


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


    POTLOK:  cpu time    2.7343: real time    2.7901


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




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


    WAVPRE:  cpu time    0.0377: real time    0.0593
    FEWALD:  cpu time    0.0031: real time    0.0036

 real space projection operators:
  total allocation   :      26222.34 KBytes
  max/ min on nodes  :       2196.48       2168.95

    ORTHCH:  cpu time    0.3308: real time    0.3379
     LOOP+:  cpu time  678.2181: real time  690.3678


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


    POTLOK:  cpu time    0.3176: real time    0.3326
    SETDIJ:  cpu time    2.4350: real time    2.4470
     EDDAV:  cpu time   58.2825: real time   58.9368
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1185: real time    0.1185
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.1558: real time   61.8371

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.1928766E+00  (-0.5876953E+00)
 number of electron     851.9999702 magnetization       3.9999995
 augmentation part      163.9974181 magnetization       0.8781329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26013.35438425
  -exchange      EXHF   =      2656.92100840
  -V(xc)+E(xc)   XCENC  =      3212.17030039
  PAW double counting   =    103238.25356520  -102287.64312533
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.49470424
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.10804308 eV

  energy without entropy =    -1172.10804308  energy(sigma->0) =    -1172.10804308
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3183: real time    0.3187
    SETDIJ:  cpu time    2.4483: real time    2.4489
     EDDAV:  cpu time   57.9303: real time   58.5446
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1195
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8187: real time   61.4340

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.1851421E+00  (-0.1279625E+00)
 number of electron     851.9999703 magnetization       3.9999996
 augmentation part      163.9820831 magnetization       0.8759783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26014.14231061
  -exchange      EXHF   =      2657.02416041
  -V(xc)+E(xc)   XCENC  =      3212.20243782
  PAW double counting   =    103267.24006560  -102316.46593917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.19089594
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.29318516 eV

  energy without entropy =    -1172.29318516  energy(sigma->0) =    -1172.29318516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3185: real time    0.3190
    SETDIJ:  cpu time    2.4675: real time    2.4682
     EDDAV:  cpu time   60.0199: real time   60.5495
       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   62.9284: real time   63.4592

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2159469E-01  (-0.1383515E-01)
 number of electron     851.9999704 magnetization       3.9999996
 augmentation part      163.9714311 magnetization       0.8750923

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26015.32512738
  -exchange      EXHF   =      2657.13995688
  -V(xc)+E(xc)   XCENC  =      3212.23575988
  PAW double counting   =    103295.16450467  -102344.24926210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.31990853
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31477985 eV

  energy without entropy =    -1172.31477985  energy(sigma->0) =    -1172.31477985
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3171: real time    0.3179
    SETDIJ:  cpu time    2.4391: real time    2.4479
     EDDAV:  cpu time   59.4296: real time   60.8107
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1207: real time    0.1207
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3092: real time   63.6999

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) : 0.4444051E-03  (-0.6869232E-03)
 number of electron     851.9999704 magnetization       3.9999996
 augmentation part      163.9698507 magnetization       0.8755332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26015.92512810
  -exchange      EXHF   =      2657.16886021
  -V(xc)+E(xc)   XCENC  =      3212.25566093
  PAW double counting   =    103312.25885993  -102361.22668846
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.88519669
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31433544 eV

  energy without entropy =    -1172.31433544  energy(sigma->0) =    -1172.31433544
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3254: real time    0.3260
    SETDIJ:  cpu time    2.4693: real time    2.4725
     EDDAV:  cpu time   60.3573: real time   65.3375
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1240: real time    0.1345
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.2782: real time   68.2728

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2379121E-03  (-0.1300704E-03)
 number of electron     851.9999705 magnetization       3.9999996
 augmentation part      163.9691200 magnetization       0.8758266

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26016.19931482
  -exchange      EXHF   =      2657.15395030
  -V(xc)+E(xc)   XCENC  =      3212.26388696
  PAW double counting   =    103321.79624082  -102370.68651213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.68164541
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31409753 eV

  energy without entropy =    -1172.31409753  energy(sigma->0) =    -1172.31409753
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3236: real time    0.3254
    SETDIJ:  cpu time    2.4723: real time    2.4754
     EDDAV:  cpu time   59.4148: real time   60.2303
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1185: real time    0.1214
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3317: real time   63.1548

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.5374590E-05  (-0.4795041E-04)
 number of electron     851.9999705 magnetization       3.9999996
 augmentation part      163.9689650 magnetization       0.8756463

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26016.33815563
  -exchange      EXHF   =      2657.15019908
  -V(xc)+E(xc)   XCENC  =      3212.26775494
  PAW double counting   =    103327.26014879  -102376.10023183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.59310424
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31409215 eV

  energy without entropy =    -1172.31409215  energy(sigma->0) =    -1172.31409215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3251: real time    0.3285
    SETDIJ:  cpu time    2.4332: real time    2.4531
     EDDAV:  cpu time   58.1578: real time   58.4815
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1228
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.0403: real time   61.3882

 eigenvalue-minimisations  :  2696
 total energy-change (2. order) : 0.1293476E-05  (-0.1395317E-04)
 number of electron     851.9999705 magnetization       3.9999996
 augmentation part      163.9692447 magnetization       0.8756822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26016.41151485
  -exchange      EXHF   =      2657.15031252
  -V(xc)+E(xc)   XCENC  =      3212.26974914
  PAW double counting   =    103330.48074443  -102379.29241391
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.55026493
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31409086 eV

  energy without entropy =    -1172.31409086  energy(sigma->0) =    -1172.31409086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      6(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3189
    SETDIJ:  cpu time    2.4443: real time    2.4467
     EDDAV:  cpu time   57.7614: real time   59.4865
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.5223: real time   62.2530

 eigenvalue-minimisations  :  2024
 total energy-change (2. order) :-0.2357265E-06  (-0.2786660E-05)
 number of electron     851.9999705 magnetization       3.9999996
 augmentation part      163.9692447 magnetization       0.8756822

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57963.77782614
  -Hartree energ DENC   =    -26016.45440147
  -exchange      EXHF   =      2657.14866961
  -V(xc)+E(xc)   XCENC  =      3212.27071992
  PAW double counting   =    103332.30387215  -102381.10071328
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.52153477
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.31409110 eV

  energy without entropy =    -1172.31409110  energy(sigma->0) =    -1172.31409110
  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 -72.2125       2 -72.2092       3 -72.6933       4 -72.5630       5 -72.5194
       6 -72.6971       7 -72.5209       8 -72.5633       9 -72.0527      10 -72.0554
      11 -72.3547      12 -72.5204      13 -72.5485      14 -72.5203      15 -72.5492
      16 -72.5221      17 -72.5206      18 -72.3105      19 -72.3295      20 -72.4752
      21 -72.4978      22 -72.4978      23 -72.5023      24 -72.3295      25 -72.3115
      26 -72.4753      27 -72.5372      28 -72.5394      29 -72.5104      30 -72.6643
      31 -72.5118      32 -72.5117      33 -72.5399      34 -72.5120      35 -72.5391
      36 -64.8684      37 -64.2548      38 -64.2506      39 -64.3436      40 -64.2114
      41 -64.1886      42 -64.3455      43 -64.1900      44 -64.2115      45 -63.9090
      46 -63.9182      47 -63.6605      48 -64.4020      49 -64.5376      50 -64.2668
      51 -64.5401      52 -64.4066      53 -64.2669      54 -65.2584      55 -64.1881
      56 -64.1866      57 -64.6368      58 -64.1757      59 -64.1529      60 -64.6413
      61 -64.1539      62 -64.1760      63 -65.7606      64 -64.2943      65 -64.1740
      66 -64.3683      67 -64.1704      68 -64.1707      69 -65.7666      70 -64.1775
      71 -64.2933      72 -64.0985      73 -64.1643      74 -64.1977      75 -64.2282
      76 -64.2282      77 -64.2027      78 -64.1652      79 -64.1008      80 -64.1979
      81 -63.9384      82 -64.1375      83 -64.1178      84 -64.1923      85 -64.1765
      86 -64.1764      87 -63.9377      88 -64.1187      89 -64.1372      90 -64.0182
      91 -64.0701      92 -64.1518      93 -64.1558      94 -64.1557      95 -64.1581
      96 -64.0696      97 -64.0206      98 -64.1522      99 -63.6626     100 -63.6624
     101 -64.0664     102 -64.1515     103 -64.1698     104 -64.1467     105 -64.1702
     106 -64.1522     107 -64.1468
 
 
 
 E-fermi :   2.4800     XC(G=0):  -8.7468     alpha+bet :-12.3988

 Fermi energy:         2.4800089299

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6557      1.00000
      2     -58.6496      1.00000
      3     -58.6237      1.00000
      4     -58.5323      1.00000
      5     -58.5318      1.00000
      6     -58.5091      1.00000
      7     -58.5085      1.00000
      8     -58.4977      1.00000
      9     -58.4967      1.00000
     10     -58.4961      1.00000
     11     -58.4954      1.00000
     12     -58.4949      1.00000
     13     -58.4942      1.00000
     14     -58.4834      1.00000
     15     -58.4809      1.00000
     16     -58.4769      1.00000
     17     -58.4762      1.00000
     18     -58.4744      1.00000
     19     -58.4710      1.00000
     20     -58.4651      1.00000
     21     -58.4636      1.00000
     22     -58.4550      1.00000
     23     -58.4509      1.00000
     24     -58.4482      1.00000
     25     -58.4313      1.00000
     26     -58.4293      1.00000
     27     -58.3213      1.00000
     28     -58.2872      1.00000
     29     -58.2872      1.00000
     30     -58.2683      1.00000
     31     -58.2673      1.00000
     32     -58.1937      1.00000
     33     -58.1902      1.00000
     34     -58.0307      1.00000
     35     -58.0276      1.00000
     36     -33.4450      1.00000
     37     -33.4400      1.00000
     38     -33.4003      1.00000
     39     -33.3624      1.00000
     40     -33.3533      1.00000
     41     -33.3278      1.00000
     42     -33.3213      1.00000
     43     -33.3207      1.00000
     44     -33.2990      1.00000
     45     -33.2949      1.00000
     46     -33.2840      1.00000
     47     -33.2806      1.00000
     48     -33.2731      1.00000
     49     -33.2685      1.00000
     50     -33.2620      1.00000
     51     -33.2360      1.00000
     52     -33.2338      1.00000
     53     -33.2261      1.00000
     54     -33.2242      1.00000
     55     -33.2187      1.00000
     56     -33.2029      1.00000
     57     -33.1991      1.00000
     58     -33.1855      1.00000
     59     -33.1827      1.00000
     60     -33.1785      1.00000
     61     -33.1772      1.00000
     62     -33.1713      1.00000
     63     -33.1686      1.00000
     64     -33.1646      1.00000
     65     -33.1586      1.00000
     66     -33.1545      1.00000
     67     -33.1437      1.00000
     68     -33.1397      1.00000
     69     -33.1391      1.00000
     70     -33.1348      1.00000
     71     -33.1330      1.00000
     72     -33.1209      1.00000
     73     -33.1206      1.00000
     74     -33.1144      1.00000
     75     -33.1125      1.00000
     76     -33.1110      1.00000
     77     -33.1037      1.00000
     78     -33.1032      1.00000
     79     -33.1016      1.00000
     80     -33.0985      1.00000
     81     -33.0973      1.00000
     82     -33.0938      1.00000
     83     -33.0875      1.00000
     84     -33.0856      1.00000
     85     -33.0850      1.00000
     86     -33.0810      1.00000
     87     -33.0758      1.00000
     88     -33.0721      1.00000
     89     -33.0595      1.00000
     90     -33.0573      1.00000
     91     -33.0495      1.00000
     92     -33.0410      1.00000
     93     -33.0386      1.00000
     94     -33.0283      1.00000
     95     -33.0238      1.00000
     96     -33.0221      1.00000
     97     -33.0184      1.00000
     98     -33.0170      1.00000
     99     -33.0130      1.00000
    100     -33.0092      1.00000
    101     -32.9945      1.00000
    102     -32.9919      1.00000
    103     -32.9883      1.00000
    104     -32.9830      1.00000
    105     -32.9715      1.00000
    106     -32.9668      1.00000
    107     -32.9649      1.00000
    108     -32.9626      1.00000
    109     -32.9585      1.00000
    110     -32.9464      1.00000
    111     -32.9456      1.00000
    112     -32.9400      1.00000
    113     -32.9336      1.00000
    114     -32.9205      1.00000
    115     -32.9188      1.00000
    116     -32.9116      1.00000
    117     -32.9005      1.00000
    118     -32.8884      1.00000
    119     -32.8801      1.00000
    120     -32.8727      1.00000
    121     -32.8689      1.00000
    122     -32.8676      1.00000
    123     -32.8617      1.00000
    124     -32.8613      1.00000
    125     -32.8464      1.00000
    126     -32.8443      1.00000
    127     -32.8385      1.00000
    128     -32.8369      1.00000
    129     -32.8260      1.00000
    130     -32.8243      1.00000
    131     -32.7980      1.00000
    132     -32.7954      1.00000
    133     -32.7502      1.00000
    134     -32.7425      1.00000
    135     -32.6785      1.00000
    136     -32.6549      1.00000
    137     -32.5944      1.00000
    138     -32.5912      1.00000
    139     -32.5762      1.00000
    140     -32.5694      1.00000
    141     -17.8319      1.00000
    142     -17.6489      1.00000
    143     -17.1769      1.00000
    144     -17.0694      1.00000
    145     -16.9387      1.00000
    146     -16.8711      1.00000
    147     -16.7993      1.00000
    148     -16.7975      1.00000
    149     -16.6742      1.00000
    150     -16.6034      1.00000
    151     -16.5871      1.00000
    152     -16.5658      1.00000
    153     -16.5259      1.00000
    154     -16.5172      1.00000
    155     -16.3494      1.00000
    156     -16.3239      1.00000
    157     -16.2755      1.00000
    158     -16.2429      1.00000
    159     -16.1581      1.00000
    160     -16.1485      1.00000
    161     -16.0833      1.00000
    162     -16.0700      1.00000
    163     -16.0491      1.00000
    164     -16.0264      1.00000
    165     -16.0248      1.00000
    166     -15.9984      1.00000
    167     -15.9750      1.00000
    168     -15.9544      1.00000
    169     -15.9496      1.00000
    170     -15.9368      1.00000
    171     -15.9233      1.00000
    172     -15.9095      1.00000
    173     -15.9053      1.00000
    174     -15.9023      1.00000
    175     -15.8741      1.00000
    176     -15.8595      1.00000
    177     -15.8402      1.00000
    178     -15.8290      1.00000
    179     -15.8113      1.00000
    180     -15.7947      1.00000
    181     -15.7688      1.00000
    182     -15.7563      1.00000
    183     -15.7355      1.00000
    184     -15.7128      1.00000
    185     -15.6847      1.00000
    186     -15.6726      1.00000
    187     -15.6585      1.00000
    188     -15.6415      1.00000
    189     -15.6339      1.00000
    190     -15.6220      1.00000
    191     -15.6064      1.00000
    192     -15.6030      1.00000
    193     -15.5759      1.00000
    194     -15.5582      1.00000
    195     -15.5553      1.00000
    196     -15.5384      1.00000
    197     -15.5258      1.00000
    198     -15.5189      1.00000
    199     -15.4889      1.00000
    200     -15.4779      1.00000
    201     -15.4705      1.00000
    202     -15.4668      1.00000
    203     -15.4400      1.00000
    204     -15.4246      1.00000
    205     -15.4205      1.00000
    206     -15.3561      1.00000
    207     -15.3502      1.00000
    208     -15.3404      1.00000
    209     -15.3165      1.00000
    210     -15.1704      1.00000
    211     -15.0526      1.00000
    212     -14.9732      1.00000
    213      -3.2925      1.00000
    214      -3.2097      1.00000
    215      -3.1180      1.00000
    216      -3.1018      1.00000
    217      -3.0851      1.00000
    218      -3.0650      1.00000
    219      -3.0330      1.00000
    220      -3.0255      1.00000
    221      -3.0046      1.00000
    222      -2.9816      1.00000
    223      -2.9679      1.00000
    224      -2.9633      1.00000
    225      -2.9229      1.00000
    226      -2.9076      1.00000
    227      -2.9037      1.00000
    228      -2.8806      1.00000
    229      -2.8424      1.00000
    230      -2.8224      1.00000
    231      -2.7968      1.00000
    232      -2.7791      1.00000
    233      -2.7224      1.00000
    234      -2.7041      1.00000
    235      -2.6785      1.00000
    236      -2.6760      1.00000
    237      -2.6356      1.00000
    238      -2.5983      1.00000
    239      -2.5096      1.00000
    240      -2.4963      1.00000
    241      -2.4538      1.00000
    242      -2.4023      1.00000
    243      -2.3137      1.00000
    244      -2.2881      1.00000
    245      -2.2091      1.00000
    246      -2.1817      1.00000
    247      -2.1454      1.00000
    248      -2.1076      1.00000
    249      -2.0572      1.00000
    250      -2.0516      1.00000
    251      -2.0186      1.00000
    252      -1.9979      1.00000
    253      -1.9921      1.00000
    254      -1.9679      1.00000
    255      -1.9593      1.00000
    256      -1.9476      1.00000
    257      -1.9230      1.00000
    258      -1.9098      1.00000
    259      -1.8913      1.00000
    260      -1.8808      1.00000
    261      -1.8774      1.00000
    262      -1.8723      1.00000
    263      -1.8661      1.00000
    264      -1.8502      1.00000
    265      -1.8297      1.00000
    266      -1.8165      1.00000
    267      -1.8099      1.00000
    268      -1.7855      1.00000
    269      -1.7648      1.00000
    270      -1.7598      1.00000
    271      -1.7516      1.00000
    272      -1.7152      1.00000
    273      -1.7003      1.00000
    274      -1.6695      1.00000
    275      -1.6321      1.00000
    276      -1.6044      1.00000
    277      -1.5119      1.00000
    278      -1.5058      1.00000
    279      -1.4867      1.00000
    280      -1.4864      1.00000
    281      -1.4787      1.00000
    282      -1.4339      1.00000
    283      -1.3842      1.00000
    284      -1.3647      1.00000
    285      -1.3554      1.00000
    286      -1.3547      1.00000
    287      -1.3506      1.00000
    288      -1.3052      1.00000
    289      -1.2783      1.00000
    290      -1.2584      1.00000
    291      -1.2368      1.00000
    292      -1.2187      1.00000
    293      -1.2181      1.00000
    294      -1.1997      1.00000
    295      -1.1761      1.00000
    296      -1.1512      1.00000
    297      -1.1499      1.00000
    298      -1.1421      1.00000
    299      -1.1379      1.00000
    300      -1.1306      1.00000
    301      -1.1285      1.00000
    302      -1.1223      1.00000
    303      -1.1184      1.00000
    304      -1.1076      1.00000
    305      -1.0847      1.00000
    306      -1.0836      1.00000
    307      -1.0584      1.00000
    308      -1.0530      1.00000
    309      -1.0454      1.00000
    310      -1.0297      1.00000
    311      -1.0179      1.00000
    312      -1.0101      1.00000
    313      -1.0040      1.00000
    314      -0.9879      1.00000
    315      -0.9782      1.00000
    316      -0.9714      1.00000
    317      -0.9575      1.00000
    318      -0.9441      1.00000
    319      -0.9368      1.00000
    320      -0.8740      1.00000
    321      -0.8602      1.00000
    322      -0.8546      1.00000
    323      -0.8247      1.00000
    324      -0.8230      1.00000
    325      -0.7298      1.00000
    326      -0.7159      1.00000
    327      -0.6379      1.00000
    328      -0.5794      1.00000
    329      -0.5649      1.00000
    330      -0.5580      1.00000
    331      -0.2903      1.00000
    332      -0.2705      1.00000
    333      -0.2666      1.00000
    334      -0.2144      1.00000
    335      -0.2094      1.00000
    336      -0.1513      1.00000
    337      -0.1392      1.00000
    338      -0.1364      1.00000
    339      -0.1276      1.00000
    340      -0.1257      1.00000
    341      -0.1194      1.00000
    342      -0.1140      1.00000
    343      -0.1021      1.00000
    344      -0.1012      1.00000
    345      -0.0733      1.00000
    346      -0.0358      1.00000
    347      -0.0137      1.00000
    348       0.0182      1.00000
    349       0.0258      1.00000
    350       0.0793      1.00000
    351       0.2051      1.00000
    352       0.3161      1.00000
    353       0.3288      1.00000
    354       0.3509      1.00000
    355       0.3738      1.00000
    356       0.4027      1.00000
    357       0.4415      1.00000
    358       0.4496      1.00000
    359       0.4533      1.00000
    360       0.4670      1.00000
    361       0.4830      1.00000
    362       0.4908      1.00000
    363       0.5032      1.00000
    364       0.5607      1.00000
    365       0.5688      1.00000
    366       0.5694      1.00000
    367       0.5744      1.00000
    368       0.5920      1.00000
    369       0.6014      1.00000
    370       0.6223      1.00000
    371       0.6332      1.00000
    372       0.6602      1.00000
    373       0.6813      1.00000
    374       0.7302      1.00000
    375       0.7393      1.00000
    376       0.8207      1.00000
    377       0.8642      1.00000
    378       0.8805      1.00000
    379       0.9627      1.00000
    380       1.0232      1.00000
    381       1.0625      1.00000
    382       1.0844      1.00000
    383       1.1147      1.00000
    384       1.1167      1.00000
    385       1.1627      1.00000
    386       1.1874      1.00000
    387       1.1948      1.00000
    388       1.2267      1.00000
    389       1.2623      1.00000
    390       1.2808      1.00000
    391       1.2823      1.00000
    392       1.2844      1.00000
    393       1.3080      1.00000
    394       1.3147      1.00000
    395       1.3227      1.00000
    396       1.3294      1.00000
    397       1.3449      1.00000
    398       1.3550      1.00000
    399       1.3686      1.00000
    400       1.3912      1.00000
    401       1.4058      1.00000
    402       1.4144      1.00000
    403       1.4271      1.00000
    404       1.4575      1.00000
    405       1.4625      1.00000
    406       1.4758      1.00000
    407       1.4784      1.00000
    408       1.5001      1.00000
    409       1.5242      1.00000
    410       1.5673      1.00000
    411       1.6080      1.00000
    412       1.6830      1.00000
    413       1.6940      1.00000
    414       1.7112      1.00000
    415       1.7478      1.00000
    416       1.8531      1.00000
    417       1.8559      1.00000
    418       1.9073      1.00000
    419       1.9077      1.00000
    420       1.9613      1.00000
    421       1.9677      1.00000
    422       1.9747      1.00000
    423       2.0153      1.00000
    424       2.0439      1.00000
    425       2.0529      1.00000
    426       2.0869      1.00000
    427       2.1295      1.00000
    428       2.2018      1.00000
    429       5.9209      0.00000
    430       6.2715      0.00000
    431       6.3509      0.00000
    432       6.7104      0.00000
    433       6.8284      0.00000
    434       6.8355      0.00000
    435       6.8432      0.00000
    436       6.8785      0.00000
    437       6.8852      0.00000
    438       6.8866      0.00000
    439       6.8907      0.00000
    440       6.9120      0.00000
    441       7.0086      0.00000
    442       7.0218      0.00000
    443       7.0246      0.00000
    444       7.0308      0.00000
    445       7.0436      0.00000
    446       7.0557      0.00000
    447       7.0602      0.00000
    448       7.0759      0.00000
    449       7.0863      0.00000
    450       7.0959      0.00000
    451       7.1233      0.00000
    452       7.1303      0.00000
    453       7.1372      0.00000
    454       7.1457      0.00000
    455       7.1943      0.00000
    456       7.2199      0.00000
    457       7.2232      0.00000
    458       7.2314      0.00000
    459       7.2420      0.00000
    460       7.2602      0.00000
    461       7.2642      0.00000
    462       7.2828      0.00000
    463       7.2936      0.00000
    464       7.2984      0.00000
    465       7.3038      0.00000
    466       7.3192      0.00000
    467       7.3475      0.00000
    468       7.3636      0.00000
    469       7.3879      0.00000
    470       7.4051      0.00000
    471       7.4240      0.00000
    472       7.4273      0.00000
    473       7.4430      0.00000
    474       7.4540      0.00000
    475       7.4614      0.00000
    476       7.4673      0.00000
    477       7.4693      0.00000
    478       7.4839      0.00000
    479       7.4967      0.00000
    480       7.5161      0.00000
    481       7.5219      0.00000
    482       7.5237      0.00000
    483       7.5574      0.00000
    484       7.5576      0.00000
    485       7.5681      0.00000
    486       7.5957      0.00000
    487       7.6266      0.00000
    488       7.6346      0.00000
    489       7.6784      0.00000
    490       7.6788      0.00000
    491       7.7182      0.00000
    492       7.7217      0.00000
    493       7.7345      0.00000
    494       7.7662      0.00000
    495       7.7907      0.00000
    496       7.7943      0.00000
    497       7.8675      0.00000
    498       7.8709      0.00000
    499       7.8867      0.00000
    500       7.8915      0.00000
    501       7.9202      0.00000
    502       7.9568      0.00000
    503       7.9651      0.00000
    504       8.0025      0.00000
    505       8.0146      0.00000
    506       8.0804      0.00000
    507       8.0934      0.00000
    508       8.1385      0.00000
    509       8.1729      0.00000
    510       8.2199      0.00000
    511       8.2390      0.00000
    512       8.2732      0.00000
    513       8.3021      0.00000
    514       8.3404      0.00000
    515       8.3516      0.00000
    516       8.3899      0.00000
    517       8.4076      0.00000
    518       8.4151      0.00000
    519       8.4182      0.00000
    520       8.4316      0.00000
    521       8.4404      0.00000
    522       8.4663      0.00000
    523       8.4733      0.00000
    524       8.4858      0.00000
    525       8.5021      0.00000
    526       8.5124      0.00000
    527       8.5533      0.00000
    528       8.6372      0.00000
    529       8.6500      0.00000
    530       8.6826      0.00000
    531       8.6944      0.00000
    532       8.7296      0.00000
    533       8.7571      0.00000
    534       8.8088      0.00000
    535       8.8315      0.00000
    536       8.8968      0.00000
    537       9.0467      0.00000
    538       9.0744      0.00000
    539       9.1073      0.00000
    540       9.1335      0.00000
    541       9.1714      0.00000
    542       9.1912      0.00000
    543       9.2009      0.00000
    544       9.2394      0.00000
    545       9.2787      0.00000
    546       9.5772      0.00000
    547       9.6433      0.00000
    548       9.6805      0.00000
    549       9.7204      0.00000
    550       9.7411      0.00000
    551       9.7413      0.00000
    552       9.7861      0.00000
    553       9.7922      0.00000
    554       9.8331      0.00000
    555       9.8492      0.00000
    556       9.8539      0.00000
    557       9.8759      0.00000
    558       9.9085      0.00000
    559       9.9326      0.00000
    560       9.9552      0.00000
    561       9.9823      0.00000
    562      10.0161      0.00000
    563      10.0243      0.00000
    564      10.0500      0.00000
    565      10.0574      0.00000
    566      10.0762      0.00000
    567      10.0840      0.00000
    568      10.1310      0.00000
 Fermi energy:         2.4800089299

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.7043      1.00000
      2     -58.6997      1.00000
      3     -58.6299      1.00000
      4     -58.5525      1.00000
      5     -58.5497      1.00000
      6     -58.5360      1.00000
      7     -58.5355      1.00000
      8     -58.5118      1.00000
      9     -58.5112      1.00000
     10     -58.4994      1.00000
     11     -58.4981      1.00000
     12     -58.4978      1.00000
     13     -58.4976      1.00000
     14     -58.4852      1.00000
     15     -58.4831      1.00000
     16     -58.4786      1.00000
     17     -58.4778      1.00000
     18     -58.4759      1.00000
     19     -58.4724      1.00000
     20     -58.4673      1.00000
     21     -58.4659      1.00000
     22     -58.4556      1.00000
     23     -58.4519      1.00000
     24     -58.4490      1.00000
     25     -58.4319      1.00000
     26     -58.4299      1.00000
     27     -58.3228      1.00000
     28     -58.2909      1.00000
     29     -58.2908      1.00000
     30     -58.2720      1.00000
     31     -58.2710      1.00000
     32     -58.1927      1.00000
     33     -58.1893      1.00000
     34     -58.0631      1.00000
     35     -58.0602      1.00000
     36     -33.4789      1.00000
     37     -33.4701      1.00000
     38     -33.4406      1.00000
     39     -33.3963      1.00000
     40     -33.3900      1.00000
     41     -33.3634      1.00000
     42     -33.3302      1.00000
     43     -33.3247      1.00000
     44     -33.3090      1.00000
     45     -33.3001      1.00000
     46     -33.2870      1.00000
     47     -33.2847      1.00000
     48     -33.2767      1.00000
     49     -33.2737      1.00000
     50     -33.2655      1.00000
     51     -33.2499      1.00000
     52     -33.2408      1.00000
     53     -33.2334      1.00000
     54     -33.2302      1.00000
     55     -33.2230      1.00000
     56     -33.2140      1.00000
     57     -33.2060      1.00000
     58     -33.2055      1.00000
     59     -33.1998      1.00000
     60     -33.1988      1.00000
     61     -33.1952      1.00000
     62     -33.1932      1.00000
     63     -33.1818      1.00000
     64     -33.1781      1.00000
     65     -33.1764      1.00000
     66     -33.1760      1.00000
     67     -33.1705      1.00000
     68     -33.1645      1.00000
     69     -33.1589      1.00000
     70     -33.1526      1.00000
     71     -33.1443      1.00000
     72     -33.1420      1.00000
     73     -33.1240      1.00000
     74     -33.1234      1.00000
     75     -33.1183      1.00000
     76     -33.1153      1.00000
     77     -33.1151      1.00000
     78     -33.1084      1.00000
     79     -33.1050      1.00000
     80     -33.1030      1.00000
     81     -33.1004      1.00000
     82     -33.0995      1.00000
     83     -33.0941      1.00000
     84     -33.0902      1.00000
     85     -33.0883      1.00000
     86     -33.0869      1.00000
     87     -33.0864      1.00000
     88     -33.0760      1.00000
     89     -33.0663      1.00000
     90     -33.0653      1.00000
     91     -33.0562      1.00000
     92     -33.0447      1.00000
     93     -33.0438      1.00000
     94     -33.0324      1.00000
     95     -33.0256      1.00000
     96     -33.0251      1.00000
     97     -33.0207      1.00000
     98     -33.0205      1.00000
     99     -33.0164      1.00000
    100     -33.0126      1.00000
    101     -32.9979      1.00000
    102     -32.9937      1.00000
    103     -32.9933      1.00000
    104     -32.9908      1.00000
    105     -32.9741      1.00000
    106     -32.9706      1.00000
    107     -32.9692      1.00000
    108     -32.9645      1.00000
    109     -32.9597      1.00000
    110     -32.9502      1.00000
    111     -32.9480      1.00000
    112     -32.9414      1.00000
    113     -32.9361      1.00000
    114     -32.9223      1.00000
    115     -32.9204      1.00000
    116     -32.9136      1.00000
    117     -32.9019      1.00000
    118     -32.8920      1.00000
    119     -32.8846      1.00000
    120     -32.8764      1.00000
    121     -32.8744      1.00000
    122     -32.8741      1.00000
    123     -32.8684      1.00000
    124     -32.8678      1.00000
    125     -32.8524      1.00000
    126     -32.8497      1.00000
    127     -32.8430      1.00000
    128     -32.8419      1.00000
    129     -32.8307      1.00000
    130     -32.8289      1.00000
    131     -32.7997      1.00000
    132     -32.7972      1.00000
    133     -32.7544      1.00000
    134     -32.7517      1.00000
    135     -32.6968      1.00000
    136     -32.6907      1.00000
    137     -32.6190      1.00000
    138     -32.6158      1.00000
    139     -32.5973      1.00000
    140     -32.5902      1.00000
    141     -17.2200      1.00000
    142     -16.8813      1.00000
    143     -16.8766      1.00000
    144     -16.7826      1.00000
    145     -16.7058      1.00000
    146     -16.6555      1.00000
    147     -16.5721      1.00000
    148     -16.5677      1.00000
    149     -16.5601      1.00000
    150     -16.5069      1.00000
    151     -16.4157      1.00000
    152     -16.3807      1.00000
    153     -16.3071      1.00000
    154     -16.2192      1.00000
    155     -16.1632      1.00000
    156     -16.1059      1.00000
    157     -16.1031      1.00000
    158     -16.0498      1.00000
    159     -16.0426      1.00000
    160     -16.0056      1.00000
    161     -15.9967      1.00000
    162     -15.9881      1.00000
    163     -15.9607      1.00000
    164     -15.9603      1.00000
    165     -15.9499      1.00000
    166     -15.9222      1.00000
    167     -15.9188      1.00000
    168     -15.9004      1.00000
    169     -15.9003      1.00000
    170     -15.8872      1.00000
    171     -15.8787      1.00000
    172     -15.8435      1.00000
    173     -15.8423      1.00000
    174     -15.8115      1.00000
    175     -15.8016      1.00000
    176     -15.7797      1.00000
    177     -15.7773      1.00000
    178     -15.7365      1.00000
    179     -15.7223      1.00000
    180     -15.6847      1.00000
    181     -15.6799      1.00000
    182     -15.6708      1.00000
    183     -15.6677      1.00000
    184     -15.6429      1.00000
    185     -15.6422      1.00000
    186     -15.6117      1.00000
    187     -15.5991      1.00000
    188     -15.5845      1.00000
    189     -15.5679      1.00000
    190     -15.5658      1.00000
    191     -15.5503      1.00000
    192     -15.5473      1.00000
    193     -15.5293      1.00000
    194     -15.5191      1.00000
    195     -15.5111      1.00000
    196     -15.5065      1.00000
    197     -15.4794      1.00000
    198     -15.4527      1.00000
    199     -15.4428      1.00000
    200     -15.4343      1.00000
    201     -15.4308      1.00000
    202     -15.4076      1.00000
    203     -15.3328      1.00000
    204     -15.3109      1.00000
    205     -15.3015      1.00000
    206     -15.2602      1.00000
    207     -15.2063      1.00000
    208     -15.1464      1.00000
    209     -14.9403      1.00000
    210     -14.8869      1.00000
    211     -14.7448      1.00000
    212     -14.4460      1.00000
    213      -3.1070      1.00000
    214      -3.0884      1.00000
    215      -3.0783      1.00000
    216      -3.0685      1.00000
    217      -3.0145      1.00000
    218      -3.0079      1.00000
    219      -2.9986      1.00000
    220      -2.9765      1.00000
    221      -2.9541      1.00000
    222      -2.9433      1.00000
    223      -2.9169      1.00000
    224      -2.9115      1.00000
    225      -2.8977      1.00000
    226      -2.8480      1.00000
    227      -2.8372      1.00000
    228      -2.8312      1.00000
    229      -2.8253      1.00000
    230      -2.7914      1.00000
    231      -2.7478      1.00000
    232      -2.7470      1.00000
    233      -2.6944      1.00000
    234      -2.6479      1.00000
    235      -2.5144      1.00000
    236      -2.4524      1.00000
    237      -2.4395      1.00000
    238      -2.4123      1.00000
    239      -2.3891      1.00000
    240      -2.3740      1.00000
    241      -2.2930      1.00000
    242      -2.2923      1.00000
    243      -2.2056      1.00000
    244      -2.1806      1.00000
    245      -2.0737      1.00000
    246      -2.0587      1.00000
    247      -1.9997      1.00000
    248      -1.9941      1.00000
    249      -1.9756      1.00000
    250      -1.9696      1.00000
    251      -1.9431      1.00000
    252      -1.9370      1.00000
    253      -1.9126      1.00000
    254      -1.9060      1.00000
    255      -1.8978      1.00000
    256      -1.8798      1.00000
    257      -1.8647      1.00000
    258      -1.8522      1.00000
    259      -1.8449      1.00000
    260      -1.8098      1.00000
    261      -1.8045      1.00000
    262      -1.7796      1.00000
    263      -1.7532      1.00000
    264      -1.7521      1.00000
    265      -1.7408      1.00000
    266      -1.7281      1.00000
    267      -1.7040      1.00000
    268      -1.6900      1.00000
    269      -1.6771      1.00000
    270      -1.6451      1.00000
    271      -1.6213      1.00000
    272      -1.6153      1.00000
    273      -1.5898      1.00000
    274      -1.5718      1.00000
    275      -1.4768      1.00000
    276      -1.4643      1.00000
    277      -1.3922      1.00000
    278      -1.3865      1.00000
    279      -1.3689      1.00000
    280      -1.3360      1.00000
    281      -1.3345      1.00000
    282      -1.3182      1.00000
    283      -1.2975      1.00000
    284      -1.2684      1.00000
    285      -1.2441      1.00000
    286      -1.2315      1.00000
    287      -1.2135      1.00000
    288      -1.2097      1.00000
    289      -1.1954      1.00000
    290      -1.1867      1.00000
    291      -1.1564      1.00000
    292      -1.1404      1.00000
    293      -1.1384      1.00000
    294      -1.1311      1.00000
    295      -1.1306      1.00000
    296      -1.1131      1.00000
    297      -1.1099      1.00000
    298      -1.0953      1.00000
    299      -1.0888      1.00000
    300      -1.0758      1.00000
    301      -1.0705      1.00000
    302      -1.0695      1.00000
    303      -1.0450      1.00000
    304      -1.0388      1.00000
    305      -1.0336      1.00000
    306      -1.0241      1.00000
    307      -1.0123      1.00000
    308      -1.0048      1.00000
    309      -0.9852      1.00000
    310      -0.9682      1.00000
    311      -0.9620      1.00000
    312      -0.9580      1.00000
    313      -0.9546      1.00000
    314      -0.9278      1.00000
    315      -0.8923      1.00000
    316      -0.8893      1.00000
    317      -0.8771      1.00000
    318      -0.8317      1.00000
    319      -0.8167      1.00000
    320      -0.8007      1.00000
    321      -0.7450      1.00000
    322      -0.6854      1.00000
    323      -0.6548      1.00000
    324      -0.6234      1.00000
    325      -0.6200      1.00000
    326      -0.5648      1.00000
    327      -0.3352      1.00000
    328      -0.2488      1.00000
    329      -0.2301      1.00000
    330      -0.2146      1.00000
    331      -0.1781      1.00000
    332      -0.1520      1.00000
    333      -0.1318      1.00000
    334      -0.1278      1.00000
    335      -0.1251      1.00000
    336      -0.1168      1.00000
    337      -0.1103      1.00000
    338      -0.0968      1.00000
    339      -0.0909      1.00000
    340      -0.0592      1.00000
    341      -0.0393      1.00000
    342      -0.0275      1.00000
    343       0.0085      1.00000
    344       0.0606      1.00000
    345       0.0967      1.00000
    346       0.1311      1.00000
    347       0.2446      1.00000
    348       0.3253      1.00000
    349       0.3767      1.00000
    350       0.3881      1.00000
    351       0.4001      1.00000
    352       0.4643      1.00000
    353       0.4665      1.00000
    354       0.4877      1.00000
    355       0.5052      1.00000
    356       0.5135      1.00000
    357       0.5197      1.00000
    358       0.5406      1.00000
    359       0.5577      1.00000
    360       0.5731      1.00000
    361       0.5860      1.00000
    362       0.5889      1.00000
    363       0.6071      1.00000
    364       0.6463      1.00000
    365       0.6520      1.00000
    366       0.6930      1.00000
    367       0.7019      1.00000
    368       0.7345      1.00000
    369       0.7601      1.00000
    370       0.8078      1.00000
    371       0.8128      1.00000
    372       0.8382      1.00000
    373       0.8782      1.00000
    374       0.9178      1.00000
    375       1.0029      1.00000
    376       1.1033      1.00000
    377       1.1217      1.00000
    378       1.1476      1.00000
    379       1.1641      1.00000
    380       1.1886      1.00000
    381       1.1990      1.00000
    382       1.2218      1.00000
    383       1.2237      1.00000
    384       1.2419      1.00000
    385       1.2610      1.00000
    386       1.2964      1.00000
    387       1.3210      1.00000
    388       1.3246      1.00000
    389       1.3338      1.00000
    390       1.3421      1.00000
    391       1.3481      1.00000
    392       1.3604      1.00000
    393       1.3729      1.00000
    394       1.3745      1.00000
    395       1.3964      1.00000
    396       1.4044      1.00000
    397       1.4314      1.00000
    398       1.4679      1.00000
    399       1.4762      1.00000
    400       1.4896      1.00000
    401       1.4958      1.00000
    402       1.5228      1.00000
    403       1.5234      1.00000
    404       1.5825      1.00000
    405       1.6050      1.00000
    406       1.6160      1.00000
    407       1.6686      1.00000
    408       1.6734      1.00000
    409       1.7747      1.00000
    410       1.7783      1.00000
    411       1.7936      1.00000
    412       1.8840      1.00000
    413       1.9049      1.00000
    414       1.9130      1.00000
    415       1.9790      1.00000
    416       2.0084      1.00000
    417       2.0182      1.00000
    418       2.0314      1.00000
    419       2.0919      1.00000
    420       2.1201      1.00000
    421       2.1397      1.00000
    422       2.1966      1.00000
    423       2.2050      1.00000
    424       2.2496      1.00000
    425       3.6469      0.00000
    426       3.7156      0.00000
    427       4.7045      0.00000
    428       4.9928      0.00000
    429       5.9170      0.00000
    430       6.2574      0.00000
    431       6.3579      0.00000
    432       6.6955      0.00000
    433       6.8141      0.00000
    434       6.8346      0.00000
    435       6.8401      0.00000
    436       6.8831      0.00000
    437       6.8855      0.00000
    438       6.8925      0.00000
    439       6.8927      0.00000
    440       6.9197      0.00000
    441       6.9996      0.00000
    442       7.0182      0.00000
    443       7.0202      0.00000
    444       7.0203      0.00000
    445       7.0390      0.00000
    446       7.0512      0.00000
    447       7.0517      0.00000
    448       7.0763      0.00000
    449       7.1013      0.00000
    450       7.1229      0.00000
    451       7.1418      0.00000
    452       7.1465      0.00000
    453       7.1534      0.00000
    454       7.1876      0.00000
    455       7.2047      0.00000
    456       7.2241      0.00000
    457       7.2413      0.00000
    458       7.2567      0.00000
    459       7.2598      0.00000
    460       7.2710      0.00000
    461       7.2730      0.00000
    462       7.2802      0.00000
    463       7.2910      0.00000
    464       7.3006      0.00000
    465       7.3021      0.00000
    466       7.3407      0.00000
    467       7.3503      0.00000
    468       7.3609      0.00000
    469       7.3820      0.00000
    470       7.4039      0.00000
    471       7.4204      0.00000
    472       7.4240      0.00000
    473       7.4392      0.00000
    474       7.4608      0.00000
    475       7.4831      0.00000
    476       7.4944      0.00000
    477       7.4960      0.00000
    478       7.5087      0.00000
    479       7.5176      0.00000
    480       7.5208      0.00000
    481       7.5302      0.00000
    482       7.5484      0.00000
    483       7.5603      0.00000
    484       7.5621      0.00000
    485       7.5696      0.00000
    486       7.5995      0.00000
    487       7.6475      0.00000
    488       7.6798      0.00000
    489       7.7188      0.00000
    490       7.7223      0.00000
    491       7.7312      0.00000
    492       7.7642      0.00000
    493       7.7805      0.00000
    494       7.7932      0.00000
    495       7.8067      0.00000
    496       7.8373      0.00000
    497       7.8694      0.00000
    498       7.8873      0.00000
    499       7.9052      0.00000
    500       7.9186      0.00000
    501       7.9377      0.00000
    502       7.9678      0.00000
    503       8.0259      0.00000
    504       8.0367      0.00000
    505       8.0840      0.00000
    506       8.1055      0.00000
    507       8.1599      0.00000
    508       8.1880      0.00000
    509       8.2438      0.00000
    510       8.2768      0.00000
    511       8.3012      0.00000
    512       8.3093      0.00000
    513       8.3398      0.00000
    514       8.3420      0.00000
    515       8.3528      0.00000
    516       8.4075      0.00000
    517       8.4189      0.00000
    518       8.4205      0.00000
    519       8.4215      0.00000
    520       8.4374      0.00000
    521       8.4420      0.00000
    522       8.4718      0.00000
    523       8.4845      0.00000
    524       8.5019      0.00000
    525       8.5057      0.00000
    526       8.5468      0.00000
    527       8.5481      0.00000
    528       8.6448      0.00000
    529       8.6677      0.00000
    530       8.6850      0.00000
    531       8.7087      0.00000
    532       8.7412      0.00000
    533       8.7880      0.00000
    534       8.8135      0.00000
    535       8.8444      0.00000
    536       8.9094      0.00000
    537       9.0449      0.00000
    538       9.0749      0.00000
    539       9.1304      0.00000
    540       9.1340      0.00000
    541       9.1744      0.00000
    542       9.2014      0.00000
    543       9.2017      0.00000
    544       9.2649      0.00000
    545       9.2788      0.00000
    546       9.5932      0.00000
    547       9.6436      0.00000
    548       9.7084      0.00000
    549       9.7272      0.00000
    550       9.7436      0.00000
    551       9.7469      0.00000
    552       9.7921      0.00000
    553       9.7976      0.00000
    554       9.8338      0.00000
    555       9.8529      0.00000
    556       9.8616      0.00000
    557       9.8833      0.00000
    558       9.9081      0.00000
    559       9.9356      0.00000
    560       9.9614      0.00000
    561       9.9944      0.00000
    562      10.0364      0.00000
    563      10.0372      0.00000
    564      10.0526      0.00000
    565      10.0607      0.00000
    566      10.0771      0.00000
    567      10.0885      0.00000
    568      10.1360      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
 -4.757 -19.256   0.020   0.013  -0.002  -0.024  -0.013   0.003
-19.256   7.212   0.011   0.004  -0.002   0.002   0.002  -0.000
  0.020   0.011 -23.155   0.018  -0.001   7.551  -0.014   0.001
  0.013   0.004   0.018 -23.222   0.001  -0.014   7.597  -0.001
 -0.002  -0.002  -0.001   0.001 -23.237   0.001  -0.001   7.607
 -0.024   0.002   7.551  -0.014   0.001   6.384   0.006  -0.000
 -0.013   0.002  -0.014   7.597  -0.001   0.006   6.368   0.000
  0.003  -0.000   0.001  -0.001   7.607  -0.000   0.000   6.359
 -0.001  -0.000  -0.002  -0.000   0.015   0.001  -0.000  -0.011
  0.008   0.009   0.024   0.017  -0.000  -0.010  -0.013  -0.000
 -0.006  -0.009  -0.016   0.010   0.002   0.009  -0.007  -0.001
  0.000   0.001  -0.000  -0.002   0.002  -0.000   0.002  -0.005
 -0.025  -0.012  -0.029  -0.011  -0.003   0.017   0.002   0.002
 -0.001  -0.000  -0.002  -0.000   0.019   0.002  -0.000  -0.014
  0.010   0.011   0.029   0.021  -0.000  -0.013  -0.016  -0.000
 -0.008  -0.010  -0.020   0.012   0.002   0.012  -0.009  -0.001
  0.001   0.001  -0.000  -0.002   0.003  -0.000   0.002  -0.006
 -0.031  -0.014  -0.036  -0.013  -0.004   0.021   0.003   0.003
 pseudopotential strength for first ion, spin component:           2
 -4.758 -19.253   0.021   0.013  -0.002  -0.025  -0.013   0.003
-19.253   7.210   0.011   0.004  -0.002   0.003   0.002  -0.000
  0.021   0.011 -23.155   0.018  -0.001   7.550  -0.014   0.001
  0.013   0.004   0.018 -23.222   0.001  -0.014   7.597  -0.001
 -0.002  -0.002  -0.001   0.001 -23.237   0.001  -0.001   7.607
 -0.025   0.003   7.550  -0.014   0.001   6.384   0.006  -0.000
 -0.013   0.002  -0.014   7.597  -0.001   0.006   6.368   0.000
  0.003  -0.000   0.001  -0.001   7.607  -0.000   0.000   6.360
 -0.001  -0.000  -0.002  -0.000   0.015   0.001  -0.000  -0.011
  0.008   0.009   0.026   0.017  -0.000  -0.011  -0.012  -0.000
 -0.007  -0.008  -0.017   0.009   0.002   0.010  -0.007  -0.001
  0.000   0.001  -0.000  -0.002   0.002  -0.000   0.002  -0.005
 -0.025  -0.012  -0.032  -0.012  -0.003   0.019   0.003   0.002
 -0.001  -0.000  -0.002  -0.000   0.018   0.002  -0.000  -0.014
  0.010   0.010   0.031   0.021  -0.000  -0.014  -0.015  -0.000
 -0.008  -0.010  -0.021   0.012   0.002   0.013  -0.009  -0.001
  0.001   0.001  -0.000  -0.002   0.003  -0.000   0.002  -0.006
 -0.032  -0.014  -0.039  -0.014  -0.004   0.024   0.004   0.003
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000   0.021  -0.006   0.002  -0.026   0.000  -0.019   0.006
 -0.138   1.529  -0.004  -0.000   0.001  -0.066  -0.015   0.008  -0.002   0.285  -0.150   0.033  -0.187   0.002  -0.179   0.086
  0.000  -0.004   1.962   0.000   0.000  -0.079   0.002   0.000   0.001  -0.067   0.026   0.000   0.053  -0.000   0.060  -0.021
  0.000  -0.000   0.000   1.963   0.000   0.002  -0.082   0.000   0.000  -0.004   0.008   0.001   0.055  -0.000   0.002  -0.007
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.084   0.005   0.000  -0.004   0.048   0.007  -0.006  -0.000   0.003
 -0.001  -0.066  -0.079   0.002   0.000   0.228   0.011  -0.000   0.001  -0.419   0.130   0.002   0.252  -0.001   0.262  -0.080
  0.000  -0.015   0.002  -0.082   0.000   0.011   0.197   0.002   0.002  -0.036  -0.005  -0.003   0.265  -0.001   0.024   0.007
  0.000   0.008   0.000   0.000  -0.084  -0.000   0.002   0.203  -0.003   0.002  -0.021   0.296   0.033  -0.000  -0.001   0.014
 -0.000  -0.002   0.001   0.000   0.005   0.001   0.002  -0.003   2.833   0.022   0.002   0.281   0.041  -1.677  -0.015  -0.001
  0.021   0.285  -0.067  -0.004   0.000  -0.419  -0.036   0.002   0.022   3.900  -0.269  -0.006  -0.745  -0.015  -2.418   0.153
 -0.006  -0.150   0.026   0.008  -0.004   0.130  -0.005  -0.021   0.002  -0.269   8.722  -0.022   0.320  -0.001   0.151  -5.670
  0.002   0.033   0.000   0.001   0.048   0.002  -0.003   0.296   0.281  -0.006  -0.022   3.250   0.096  -0.178   0.003   0.015
 -0.026  -0.187   0.053   0.055   0.007   0.252   0.265   0.033   0.041  -0.745   0.320   0.096   9.836  -0.028   0.482  -0.194
  0.000   0.002  -0.000  -0.000  -0.006  -0.001  -0.001  -0.000  -1.677  -0.015  -0.001  -0.178  -0.028   0.995   0.010   0.001
 -0.019  -0.179   0.060   0.002  -0.000   0.262   0.024  -0.001  -0.015  -2.418   0.151   0.003   0.482   0.010   1.521  -0.093
  0.006   0.086  -0.021  -0.007   0.003  -0.080   0.007   0.014  -0.001   0.153  -5.670   0.015  -0.194   0.001  -0.093   3.732
 -0.001  -0.023  -0.000  -0.000  -0.045  -0.001   0.001  -0.197  -0.179   0.004   0.015  -2.063  -0.067   0.114  -0.002  -0.010
  0.023   0.102  -0.044  -0.048  -0.006  -0.162  -0.186  -0.023  -0.028   0.482  -0.194  -0.067  -6.469   0.020  -0.324   0.124
 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   0.007  -0.000  -0.000   0.000  -0.004  -0.001   0.000   0.000   0.009  -0.008   0.000  -0.016  -0.000  -0.006   0.004
  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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001   0.000  -0.000  -0.006   0.005  -0.000   0.009   0.000   0.004  -0.002
 -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   0.000   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   0.000   0.002   0.001  -0.000   0.001  -0.001  -0.006  -0.001   0.000
  0.000   0.009  -0.001   0.000   0.000  -0.006  -0.001  -0.000   0.001   0.016  -0.011   0.000  -0.024  -0.001  -0.013   0.007
 -0.000  -0.008   0.001   0.000   0.000   0.005   0.001   0.000  -0.000  -0.011   0.007  -0.000   0.018   0.000   0.007  -0.004
 -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  -0.002  -0.000   0.000
 -0.001  -0.016   0.002   0.001   0.000   0.009   0.002   0.000  -0.001  -0.024   0.018  -0.000   0.035   0.000   0.014  -0.010
  0.000  -0.000   0.000   0.000  -0.000   0.000   0.000   0.000  -0.006  -0.001   0.000  -0.002   0.000   0.006   0.000  -0.000
 -0.000  -0.006   0.001  -0.000   0.000   0.004   0.001   0.000  -0.001  -0.013   0.007  -0.000   0.014   0.000   0.009  -0.004
  0.000   0.004  -0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.000   0.007  -0.004   0.000  -0.010  -0.000  -0.004   0.003
  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   0.009  -0.002  -0.001  -0.000  -0.005  -0.001  -0.000   0.000   0.014  -0.010   0.000  -0.020  -0.000  -0.009   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.661  10.200
    2        2.226   6.313   1.660  10.200
    3        2.231   6.323   1.648  10.203
    4        2.231   6.321   1.624  10.175
    5        2.230   6.320   1.622  10.172
    6        2.231   6.323   1.648  10.203
    7        2.230   6.320   1.622  10.172
    8        2.231   6.321   1.624  10.175
    9        2.237   6.331   1.675  10.244
   10        2.237   6.331   1.676  10.244
   11        2.234   6.328   1.625  10.186
   12        2.229   6.318   1.619  10.166
   13        2.230   6.319   1.621  10.170
   14        2.229   6.318   1.617  10.164
   15        2.230   6.319   1.621  10.170
   16        2.229   6.318   1.619  10.166
   17        2.229   6.318   1.617  10.164
   18        2.230   6.317   1.617  10.163
   19        2.230   6.317   1.618  10.165
   20        2.229   6.318   1.615  10.162
   21        2.230   6.319   1.619  10.168
   22        2.230   6.319   1.619  10.168
   23        2.229   6.318   1.616  10.164
   24        2.230   6.317   1.618  10.165
   25        2.230   6.317   1.616  10.163
   26        2.229   6.318   1.615  10.162
   27        2.238   6.332   1.653  10.223
   28        2.229   6.317   1.614  10.160
   29        2.228   6.316   1.612  10.157
   30        2.232   6.324   1.622  10.178
   31        2.230   6.319   1.617  10.166
   32        2.230   6.319   1.617  10.166
   33        2.238   6.332   1.653  10.223
   34        2.228   6.316   1.612  10.157
   35        2.229   6.317   1.614  10.160
   36        1.603   3.307   0.000   4.910
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.577   3.554   0.000   5.131
   40        1.576   3.549   0.000   5.125
   41        1.576   3.549   0.000   5.125
   42        1.577   3.554   0.000   5.131
   43        1.576   3.549   0.000   5.125
   44        1.576   3.549   0.000   5.125
   45        1.597   3.470   0.000   5.067
   46        1.597   3.471   0.000   5.068
   47        1.574   3.534   0.000   5.107
   48        1.577   3.537   0.000   5.113
   49        1.578   3.546   0.000   5.124
   50        1.576   3.554   0.000   5.131
   51        1.578   3.546   0.000   5.123
   52        1.577   3.537   0.000   5.113
   53        1.576   3.554   0.000   5.130
   54        1.603   3.291   0.000   4.894
   55        1.576   3.552   0.000   5.129
   56        1.576   3.552   0.000   5.129
   57        1.580   3.563   0.000   5.142
   58        1.576   3.549   0.000   5.125
   59        1.576   3.549   0.000   5.125
   60        1.580   3.563   0.000   5.142
   61        1.576   3.549   0.000   5.125
   62        1.576   3.549   0.000   5.125
   63        1.612   3.296   0.000   4.908
   64        1.577   3.557   0.000   5.134
   65        1.576   3.550   0.000   5.126
   66        1.575   3.554   0.000   5.130
   67        1.576   3.547   0.000   5.123
   68        1.576   3.547   0.000   5.123
   69        1.612   3.296   0.000   4.908
   70        1.576   3.550   0.000   5.126
   71        1.577   3.557   0.000   5.134
   72        1.575   3.542   0.000   5.117
   73        1.576   3.545   0.000   5.121
   74        1.576   3.551   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.552   0.000   5.128
   78        1.576   3.545   0.000   5.121
   79        1.575   3.542   0.000   5.117
   80        1.576   3.551   0.000   5.127
   81        1.575   3.535   0.000   5.110
   82        1.576   3.551   0.000   5.127
   83        1.576   3.551   0.000   5.127
   84        1.576   3.550   0.000   5.126
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.575   3.535   0.000   5.110
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.575   3.547   0.000   5.122
   91        1.576   3.549   0.000   5.125
   92        1.576   3.551   0.000   5.127
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.576   3.550   0.000   5.126
   96        1.576   3.549   0.000   5.125
   97        1.575   3.547   0.000   5.122
   98        1.576   3.551   0.000   5.127
   99        1.575   3.528   0.000   5.103
  100        1.575   3.528   0.000   5.103
  101        1.576   3.550   0.000   5.126
  102        1.577   3.552   0.000   5.129
  103        1.577   3.552   0.000   5.129
  104        1.576   3.550   0.000   5.126
  105        1.577   3.552   0.000   5.129
  106        1.577   3.552   0.000   5.128
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.731 475.599  56.967 724.297



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.000   0.003
    2        0.001   0.002   0.000   0.003
    3       -0.002  -0.003  -0.044  -0.048
    4       -0.000  -0.000  -0.003  -0.004
    5       -0.000  -0.000  -0.004  -0.004
    6       -0.002  -0.003  -0.044  -0.048
    7       -0.000  -0.000  -0.004  -0.004
    8       -0.000  -0.000  -0.003  -0.004
    9       -0.001  -0.003  -0.028  -0.032
   10       -0.001  -0.003  -0.028  -0.032
   11       -0.000   0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.002  -0.003
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.002  -0.003
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.001  -0.004  -0.003
   19       -0.000   0.001  -0.004  -0.003
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.001  -0.001
   22       -0.000   0.000  -0.001  -0.001
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.004  -0.003
   25       -0.000   0.001  -0.004  -0.003
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.046  -0.053
   28        0.000   0.000  -0.002  -0.002
   29        0.000   0.000  -0.002  -0.002
   30       -0.000  -0.000  -0.003  -0.003
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.003  -0.004  -0.046  -0.053
   34        0.000   0.000  -0.002  -0.002
   35        0.000   0.000  -0.002  -0.002
   36        0.014   0.717   0.000   0.731
   37       -0.000   0.001   0.000   0.001
   38       -0.000   0.001   0.000   0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.002   0.000   0.002
   41        0.000   0.002   0.000   0.002
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.002   0.000   0.002
   45        0.004   0.078   0.000   0.082
   46        0.004   0.077   0.000   0.081
   47        0.000   0.002   0.000   0.002
   48        0.002   0.052   0.000   0.054
   49        0.001   0.047   0.000   0.048
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.047   0.000   0.049
   52        0.002   0.053   0.000   0.054
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.747   0.000   0.761
   55        0.000   0.001   0.000   0.001
   56        0.000   0.001   0.000   0.001
   57        0.000   0.022   0.000   0.023
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.022   0.000   0.023
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.012   0.685   0.000   0.697
   64        0.000   0.004   0.000   0.004
   65        0.000   0.004   0.000   0.004
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.006   0.000   0.007
   68        0.000   0.006   0.000   0.007
   69        0.012   0.684   0.000   0.696
   70        0.000   0.004   0.000   0.004
   71        0.000   0.004   0.000   0.004
   72        0.000   0.019   0.000   0.019
   73        0.000   0.018   0.000   0.018
   74        0.000   0.002   0.000   0.002
   75        0.000   0.003   0.000   0.003
   76        0.000   0.003   0.000   0.003
   77        0.000   0.000   0.000   0.000
   78        0.000   0.018   0.000   0.018
   79        0.000   0.019   0.000   0.019
   80        0.000   0.002   0.000   0.002
   81        0.001   0.023   0.000   0.024
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.023   0.000   0.024
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.005   0.000   0.006
   91        0.000   0.005   0.000   0.005
   92        0.000   0.002   0.000   0.002
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95        0.000   0.000   0.000   0.000
   96        0.000   0.005   0.000   0.005
   97        0.000   0.005   0.000   0.006
   98        0.000   0.002   0.000   0.002
   99        0.001   0.022   0.000   0.022
  100        0.001   0.022   0.000   0.022
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.062   3.472  -0.287   3.247
 
    CHARGE:  cpu time    0.1190: real time    0.1190
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  112.9023: real time  114.4581
    FORNL :  cpu time    0.8359: real time    0.8361
    STRESS:  cpu time    2.4149: real time    2.4157
    FORCOR:  cpu time    0.3455: real time    0.3456
    FORHAR:  cpu time    0.0446: real time    0.0446
    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  -21783.59517-21648.39156-14532.31393   -25.31961     0.67086     0.63808
  Hartree  7084.76744  7136.55846 11795.25402   -17.27390     0.36778     0.36631
  E(xc)   -3309.08144 -3309.29028 -3307.87510    -0.00244     0.00040     0.00072
  Local     377.59333   221.75432-11475.51008    41.37109    -1.00645    -1.00723
  n-local -1024.41658 -1020.30563 -1019.48131    -0.18381    -0.00382    -0.00916
  augment  2313.93922  2310.86925  2305.45546     0.09036    -0.00005     0.00472
  Kinetic 15842.43913 15811.26907 15742.65821     1.62063    -0.01812     0.02037
  Fock    -2677.62141 -2678.15638 -2679.34580     0.03771    -0.02558    -0.02744
  -------------------------------------------------------------------------------------
  Total      -6.73225    -6.44954    -1.91531     0.34004    -0.01498    -0.01364
  in kB      -8.78484    -8.41593    -2.49927     0.44371    -0.01955    -0.01779
  external pressure =       -6.57 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
 -----------------------------------------------------------------------------------------------
   0.725E+01 0.740E+02 -.382E+02   -.749E+01 -.735E+02 0.384E+02   0.150E+00 -.181E+01 -.615E+00   0.112E-03 -.122E-01 -.579E-02
   -.732E+01 -.744E+02 -.379E+02   0.756E+01 0.739E+02 0.381E+02   -.148E+00 0.179E+01 -.607E+00   -.587E-03 0.117E-01 -.576E-02
   0.110E+03 0.775E+01 -.281E+01   -.108E+03 -.802E+01 0.167E+01   -.423E+00 0.211E+00 -.109E+00   -.121E-01 0.388E-02 -.404E-02
   0.200E+02 0.348E+02 0.270E+01   -.198E+02 -.343E+02 -.255E+01   -.277E+00 0.100E+00 0.859E-01   -.137E-01 0.119E-02 -.304E-02
   0.242E+02 -.393E+02 0.272E+01   -.244E+02 0.391E+02 -.257E+01   -.232E+00 -.152E+00 0.802E-01   -.127E-01 -.282E-02 -.351E-02
   -.109E+03 -.770E+01 -.264E+01   0.107E+03 0.796E+01 0.149E+01   0.433E+00 -.209E+00 -.107E+00   0.123E-01 -.345E-02 -.408E-02
   -.241E+02 0.392E+02 0.272E+01   0.242E+02 -.390E+02 -.256E+01   0.237E+00 0.145E+00 0.797E-01   0.130E-01 0.246E-02 -.351E-02
   -.200E+02 -.348E+02 0.265E+01   0.199E+02 0.342E+02 -.250E+01   0.277E+00 -.996E-01 0.852E-01   0.138E-01 -.134E-02 -.315E-02
   -.496E+01 -.184E+03 -.595E+02   0.503E+01 0.184E+03 0.598E+02   -.547E-01 -.111E+01 0.218E+01   0.276E-03 -.140E-02 0.297E-01
   0.495E+01 0.184E+03 -.589E+02   -.501E+01 -.185E+03 0.592E+02   0.563E-01 0.110E+01 0.219E+01   -.766E-03 0.178E-02 0.298E-01
   -.145E-01 -.146E+00 -.592E+01   0.155E-01 0.154E+00 0.699E+01   -.200E-03 -.251E-02 0.422E+00   -.186E-03 -.385E-03 0.925E-02
   0.439E+02 -.301E+02 -.320E+02   -.444E+02 0.298E+02 0.314E+02   -.125E+00 -.462E-03 -.115E+00   -.120E-01 -.125E-02 0.119E-01
   0.416E+02 0.304E+02 -.283E+02   -.419E+02 -.301E+02 0.274E+02   -.122E+00 -.118E-01 -.102E+00   -.121E-01 0.177E-02 0.125E-01
   0.117E+02 -.119E+01 -.715E+01   -.117E+02 0.124E+01 0.689E+01   -.697E-01 -.123E-02 -.584E-02   -.112E-01 -.253E-03 0.868E-02
   -.416E+02 -.303E+02 -.282E+02   0.420E+02 0.300E+02 0.273E+02   0.122E+00 0.122E-01 -.101E+00   0.122E-01 -.146E-02 0.127E-01
   -.438E+02 0.301E+02 -.320E+02   0.443E+02 -.298E+02 0.313E+02   0.127E+00 0.496E-03 -.115E+00   0.124E-01 0.146E-02 0.119E-01
   -.117E+02 0.115E+01 -.713E+01   0.117E+02 -.119E+01 0.686E+01   0.683E-01 -.674E-03 -.387E-02   0.114E-01 -.253E-03 0.872E-02
   0.461E+02 -.430E+02 0.421E+01   -.474E+02 0.435E+02 -.379E+01   0.273E-01 -.194E+00 0.145E+00   -.423E-02 -.532E-02 0.546E-02
   0.464E+02 0.432E+02 0.395E+01   -.477E+02 -.438E+02 -.350E+01   0.416E-02 0.176E+00 0.147E+00   -.408E-02 0.579E-02 0.448E-02
   0.130E+02 -.100E+01 0.520E+01   -.132E+02 0.105E+01 -.510E+01   -.812E-01 -.879E-02 0.530E-01   -.837E-02 -.517E-03 0.378E-02
   0.101E+01 -.137E+02 -.238E+00   -.105E+01 0.136E+02 0.385E+00   0.644E-02 -.770E-01 0.465E-01   0.402E-03 -.405E-02 0.356E-02
   -.971E+00 0.137E+02 -.222E+00   0.101E+01 -.136E+02 0.368E+00   -.595E-02 0.771E-01 0.468E-01   0.249E-04 0.427E-02 0.359E-02
   0.770E-02 -.112E-01 0.131E+01   -.800E-02 0.117E-01 -.120E+01   0.994E-04 -.137E-03 0.228E-01   0.168E-03 -.216E-03 0.341E-02
   -.464E+02 -.432E+02 0.390E+01   0.477E+02 0.438E+02 -.345E+01   -.628E-02 -.171E+00 0.143E+00   0.381E-02 -.547E-02 0.446E-02
   -.462E+02 0.431E+02 0.423E+01   0.475E+02 -.436E+02 -.381E+01   -.273E-01 0.194E+00 0.145E+00   0.413E-02 0.557E-02 0.551E-02
   -.130E+02 0.954E+00 0.518E+01   0.132E+02 -.993E+00 -.508E+01   0.826E-01 0.166E-02 0.516E-01   0.819E-02 -.769E-04 0.374E-02
   0.167E+03 0.456E+01 0.129E+03   -.168E+03 -.468E+01 -.126E+03   0.106E+01 0.652E-01 -.381E+00   -.104E-01 0.355E-02 -.186E-01
   0.314E+02 0.518E+02 0.181E+02   -.314E+02 -.517E+02 -.177E+02   -.124E+00 0.100E+00 -.119E+00   -.106E-01 0.365E-02 -.135E-01
   0.311E+02 -.542E+02 0.212E+02   -.311E+02 0.543E+02 -.211E+02   -.115E+00 -.108E+00 -.129E+00   -.112E-01 -.538E-02 -.130E-01
   0.106E+00 0.115E-01 0.157E+02   -.114E+00 -.116E-01 -.153E+02   0.628E-02 0.116E-03 0.397E-01   0.259E-03 0.212E-03 -.126E-01
   -.115E+01 0.185E+02 0.690E+01   0.120E+01 -.184E+02 -.693E+01   -.698E-03 0.600E-01 -.426E-01   -.165E-03 0.398E-02 -.892E-02
   0.120E+01 -.185E+02 0.691E+01   -.125E+01 0.184E+02 -.694E+01   0.109E-02 -.601E-01 -.424E-01   0.578E-03 -.417E-02 -.888E-02
   -.168E+03 -.455E+01 0.128E+03   0.168E+03 0.466E+01 -.126E+03   -.106E+01 -.650E-01 -.388E+00   0.101E-01 -.297E-02 -.187E-01
   -.311E+02 0.541E+02 0.212E+02   0.311E+02 -.542E+02 -.210E+02   0.115E+00 0.107E+00 -.129E+00   0.110E-01 0.505E-02 -.130E-01
   -.314E+02 -.518E+02 0.182E+02   0.314E+02 0.517E+02 -.177E+02   0.123E+00 -.100E+00 -.119E+00   0.103E-01 -.392E-02 -.135E-01
   -.111E-01 -.118E-01 -.108E+03   0.161E-01 0.922E-02 0.109E+03   -.470E-02 0.348E-02 -.181E+01   -.503E-04 0.188E-03 0.898E-02
   0.401E+01 0.113E+02 0.900E+02   -.440E+01 -.901E+01 -.975E+02   0.366E+00 -.145E+01 0.640E+01   0.680E-03 -.274E-02 0.803E-02
   -.405E+01 -.112E+02 0.900E+02   0.444E+01 0.893E+01 -.974E+02   -.371E+00 0.145E+01 0.639E+01   -.904E-03 0.253E-02 0.803E-02
   0.367E+02 0.244E+01 0.858E+02   -.367E+02 -.260E+01 -.939E+02   0.579E-01 0.203E+00 0.725E+01   -.685E-02 0.229E-04 0.500E-02
   0.853E+01 0.137E+02 0.936E+02   -.833E+01 -.136E+02 -.101E+03   -.153E+00 -.103E+00 0.650E+01   -.675E-02 0.101E-02 0.375E-02
   0.956E+01 -.152E+02 0.928E+02   -.943E+01 0.152E+02 -.100E+03   -.819E-01 0.245E-01 0.645E+01   -.657E-02 -.124E-02 0.366E-02
   -.366E+02 -.246E+01 0.857E+02   0.366E+02 0.262E+01 -.938E+02   -.475E-01 -.202E+00 0.725E+01   0.699E-02 0.215E-03 0.501E-02
   -.952E+01 0.152E+02 0.928E+02   0.938E+01 -.152E+02 -.100E+03   0.861E-01 -.260E-01 0.645E+01   0.673E-02 0.108E-02 0.367E-02
   -.854E+01 -.137E+02 0.936E+02   0.834E+01 0.136E+02 -.101E+03   0.151E+00 0.104E+00 0.650E+01   0.680E-02 -.110E-02 0.378E-02
   -.230E+01 -.295E+03 -.195E+03   0.231E+01 0.313E+03 0.210E+03   -.360E-01 -.163E+02 -.128E+02   0.441E-02 0.101E-01 0.103E-01
   0.223E+01 0.295E+03 -.195E+03   -.223E+01 -.314E+03 0.210E+03   0.222E-01 0.164E+02 -.128E+02   -.463E-02 -.100E-01 0.104E-01
   -.195E-01 0.198E+00 -.127E+03   0.217E-01 -.216E+00 0.136E+03   -.210E-02 0.119E-01 -.801E+01   -.103E-03 -.137E-03 0.163E-02
   0.390E+02 -.179E+02 -.104E+03   -.385E+02 0.174E+02 0.111E+03   -.659E+00 0.854E+00 -.615E+01   -.688E-02 -.220E-02 -.308E-02
   0.354E+02 0.130E+02 -.101E+03   -.348E+02 -.118E+02 0.108E+03   -.778E+00 -.130E+01 -.583E+01   -.767E-02 0.138E-02 -.122E-02
   0.712E+01 -.324E+00 -.999E+02   -.695E+01 0.306E+00 0.107E+03   -.139E+00 -.362E-01 -.611E+01   -.658E-02 -.510E-04 0.431E-03
   -.353E+02 -.131E+02 -.101E+03   0.346E+02 0.119E+02 0.108E+03   0.787E+00 0.130E+01 -.583E+01   0.775E-02 -.123E-02 -.121E-02
   -.388E+02 0.180E+02 -.104E+03   0.383E+02 -.175E+02 0.111E+03   0.675E+00 -.854E+00 -.615E+01   0.712E-02 0.231E-02 -.305E-02
   -.710E+01 0.341E+00 -.999E+02   0.693E+01 -.324E+00 0.107E+03   0.141E+00 0.357E-01 -.611E+01   0.668E-02 -.184E-03 0.437E-03
   0.711E-02 0.859E-02 0.124E+03   -.792E-02 -.105E-01 -.126E+03   0.297E-04 0.149E-02 0.212E+01   -.986E-04 0.139E-03 -.875E-02
   0.224E+01 0.340E+02 -.764E+02   -.238E+01 -.336E+02 0.834E+02   0.180E+00 -.390E+00 -.622E+01   -.732E-04 -.130E-03 -.830E-02
   -.222E+01 -.341E+02 -.764E+02   0.236E+01 0.337E+02 0.834E+02   -.181E+00 0.380E+00 -.622E+01   -.113E-03 -.714E-04 -.829E-02
   0.163E+02 0.424E+01 -.721E+02   -.137E+02 -.466E+01 0.783E+02   -.190E+01 0.401E+00 -.574E+01   -.490E-02 0.260E-02 -.724E-02
   0.156E+02 0.144E+02 -.976E+02   -.159E+02 -.145E+02 0.105E+03   0.215E+00 0.615E-01 -.657E+01   -.549E-02 0.234E-02 -.519E-02
   0.170E+02 -.155E+02 -.968E+02   -.172E+02 0.157E+02 0.104E+03   0.287E+00 -.149E+00 -.652E+01   -.521E-02 -.305E-02 -.509E-02
   -.162E+02 -.423E+01 -.721E+02   0.136E+02 0.464E+01 0.784E+02   0.191E+01 -.396E+00 -.575E+01   0.500E-02 -.238E-02 -.725E-02
   -.170E+02 0.155E+02 -.968E+02   0.173E+02 -.156E+02 0.104E+03   -.285E+00 0.145E+00 -.652E+01   0.535E-02 0.290E-02 -.511E-02
   -.156E+02 -.144E+02 -.975E+02   0.159E+02 0.145E+02 0.105E+03   -.214E+00 -.599E-01 -.656E+01   0.555E-02 -.243E-02 -.518E-02
   0.262E+03 0.281E+01 0.156E+03   -.282E+03 -.333E+01 -.171E+03   0.168E+02 0.437E+00 0.121E+02   -.145E-01 -.968E-02 -.819E-02
   0.329E+02 0.294E+02 0.990E+02   -.338E+02 -.288E+02 -.106E+03   0.636E+00 -.588E+00 0.630E+01   -.762E-02 -.202E-02 -.489E-02
   0.368E+02 -.334E+02 0.101E+03   -.381E+02 0.330E+02 -.109E+03   0.101E+01 0.392E+00 0.661E+01   -.743E-02 0.130E-02 -.466E-02
   -.214E+00 0.149E-01 0.105E+03   0.234E+00 -.164E-01 -.112E+03   -.115E-01 0.131E-02 0.591E+01   0.120E-03 0.113E-03 -.566E-02
   -.557E+00 0.133E+02 0.104E+03   0.559E+00 -.134E+02 -.112E+03   -.479E-01 -.374E-01 0.646E+01   0.780E-04 0.176E-02 -.246E-02
   0.525E+00 -.133E+02 0.104E+03   -.526E+00 0.134E+02 -.112E+03   0.486E-01 0.362E-01 0.646E+01   0.125E-03 -.187E-02 -.245E-02
   -.263E+03 -.271E+01 0.156E+03   0.282E+03 0.327E+01 -.171E+03   -.168E+02 -.470E+00 0.121E+02   0.143E-01 0.102E-01 -.822E-02
   -.369E+02 0.333E+02 0.101E+03   0.382E+02 -.328E+02 -.109E+03   -.101E+01 -.409E+00 0.660E+01   0.737E-02 -.157E-02 -.472E-02
   -.328E+02 -.295E+02 0.990E+02   0.337E+02 0.288E+02 -.106E+03   -.637E+00 0.579E+00 0.631E+01   0.748E-02 0.184E-02 -.487E-02
   0.409E+02 -.271E+02 0.129E+03   -.418E+02 0.268E+02 -.136E+03   0.938E+00 0.149E+00 0.526E+01   -.530E-02 -.304E-02 -.545E-02
   0.412E+02 0.255E+02 0.127E+03   -.422E+02 -.250E+02 -.134E+03   0.997E+00 -.349E+00 0.513E+01   -.452E-02 0.289E-02 -.649E-02
   0.746E+01 -.107E+01 0.105E+03   -.731E+01 0.112E+01 -.112E+03   -.117E+00 -.708E-01 0.602E+01   -.564E-02 -.173E-03 -.501E-02
   0.259E+00 -.322E+01 0.106E+03   -.288E+00 0.281E+01 -.113E+03   0.385E-01 0.452E+00 0.612E+01   0.273E-03 -.204E-02 -.311E-02
   -.200E+00 0.321E+01 0.106E+03   0.223E+00 -.281E+01 -.113E+03   -.327E-01 -.453E+00 0.612E+01   -.249E-04 0.214E-02 -.312E-02
   0.748E-02 0.339E-02 0.101E+03   -.841E-02 -.368E-02 -.108E+03   0.840E-03 0.163E-03 0.617E+01   0.964E-04 -.105E-03 -.327E-02
   -.412E+02 -.256E+02 0.127E+03   0.422E+02 0.251E+02 -.134E+03   -.100E+01 0.348E+00 0.513E+01   0.431E-02 -.276E-02 -.649E-02
   -.409E+02 0.272E+02 0.129E+03   0.419E+02 -.269E+02 -.136E+03   -.940E+00 -.147E+00 0.525E+01   0.526E-02 0.318E-02 -.550E-02
   -.747E+01 0.111E+01 0.105E+03   0.732E+01 -.117E+01 -.112E+03   0.116E+00 0.707E-01 0.602E+01   0.555E-02 -.108E-03 -.502E-02
   0.360E+02 0.144E+01 -.865E+02   -.372E+02 -.155E+01 0.933E+02   0.117E+01 0.128E+00 -.622E+01   -.410E-03 0.310E-03 0.743E-03
   0.105E+02 0.138E+02 -.926E+02   -.105E+02 -.135E+02 0.997E+02   0.943E-01 -.653E-01 -.630E+01   -.402E-02 0.192E-02 0.572E-03
   0.102E+02 -.141E+02 -.918E+02   -.103E+02 0.138E+02 0.988E+02   0.879E-01 0.614E-01 -.622E+01   -.409E-02 -.223E-02 0.695E-03
   0.208E-01 -.133E-01 -.101E+03   -.230E-01 0.142E-01 0.108E+03   0.209E-02 -.548E-03 -.654E+01   0.118E-03 0.110E-03 0.341E-03
   -.375E+00 0.526E+01 -.981E+02   0.387E+00 -.513E+01 0.105E+03   -.125E-01 -.103E+00 -.631E+01   -.129E-04 0.176E-02 0.274E-03
   0.393E+00 -.525E+01 -.981E+02   -.407E+00 0.511E+01 0.105E+03   0.141E-01 0.103E+00 -.631E+01   0.208E-03 -.187E-02 0.262E-03
   -.360E+02 -.151E+01 -.863E+02   0.372E+02 0.162E+01 0.932E+02   -.117E+01 -.129E+00 -.621E+01   0.307E-03 -.179E-04 0.784E-03
   -.102E+02 0.141E+02 -.918E+02   0.103E+02 -.139E+02 0.988E+02   -.875E-01 -.583E-01 -.622E+01   0.403E-02 0.207E-02 0.709E-03
   -.105E+02 -.137E+02 -.927E+02   0.105E+02 0.135E+02 0.998E+02   -.961E-01 0.652E-01 -.631E+01   0.388E-02 -.204E-02 0.566E-03
   0.481E+02 -.417E+02 -.127E+03   -.499E+02 0.426E+02 0.133E+03   0.167E+01 -.874E+00 -.558E+01   -.512E-02 -.151E-02 0.101E-01
   0.470E+02 0.421E+02 -.124E+03   -.486E+02 -.431E+02 0.131E+03   0.150E+01 0.937E+00 -.547E+01   -.529E-02 0.197E-02 0.960E-02
   0.109E+02 -.280E+00 -.104E+03   -.113E+02 0.304E+00 0.112E+03   0.402E+00 -.309E-01 -.627E+01   -.535E-02 -.199E-03 0.594E-02
   0.115E+01 -.772E+01 -.110E+03   -.120E+01 0.760E+01 0.117E+03   0.716E-01 0.130E+00 -.645E+01   0.822E-04 -.113E-02 0.468E-02
   -.120E+01 0.773E+01 -.110E+03   0.126E+01 -.761E+01 0.117E+03   -.709E-01 -.129E+00 -.645E+01   0.143E-03 0.126E-02 0.467E-02
   -.565E-02 -.780E-02 -.104E+03   0.592E-02 0.879E-02 0.111E+03   0.173E-03 -.881E-03 -.639E+01   0.864E-04 -.118E-03 0.407E-02
   -.469E+02 -.421E+02 -.124E+03   0.485E+02 0.430E+02 0.131E+03   -.150E+01 -.932E+00 -.547E+01   0.515E-02 -.174E-02 0.955E-02
   -.483E+02 0.418E+02 -.127E+03   0.500E+02 -.427E+02 0.133E+03   -.167E+01 0.874E+00 -.557E+01   0.506E-02 0.162E-02 0.101E-01
   -.109E+02 0.207E+00 -.104E+03   0.113E+02 -.223E+00 0.112E+03   -.402E+00 0.240E-01 -.627E+01   0.526E-02 -.145E-03 0.595E-02
   -.136E+01 -.357E+02 0.666E+02   0.145E+01 0.367E+02 -.709E+02   -.114E+00 -.912E+00 0.378E+01   -.161E-03 -.548E-02 0.651E-02
   0.142E+01 0.357E+02 0.665E+02   -.152E+01 -.367E+02 -.708E+02   0.115E+00 0.914E+00 0.377E+01   -.629E-04 0.564E-02 0.651E-02
   -.503E-03 -.298E-01 0.966E+02   0.845E-03 0.328E-01 -.103E+03   -.523E-03 -.272E-02 0.570E+01   -.803E-04 -.167E-03 0.359E-02
   0.160E+02 -.118E+02 0.988E+02   -.161E+02 0.119E+02 -.106E+03   0.294E+00 -.746E-01 0.661E+01   -.484E-02 -.226E-02 0.403E-02
   0.157E+02 0.121E+02 0.995E+02   -.159E+02 -.122E+02 -.107E+03   0.298E+00 0.849E-01 0.669E+01   -.494E-02 0.248E-02 0.377E-02
   0.780E+01 -.387E+00 0.101E+03   -.795E+01 0.400E+00 -.108E+03   0.162E+00 -.135E-01 0.643E+01   -.463E-02 -.202E-03 0.261E-02
   -.157E+02 -.120E+02 0.994E+02   0.159E+02 0.121E+02 -.107E+03   -.297E+00 -.831E-01 0.668E+01   0.500E-02 -.234E-02 0.377E-02
   -.160E+02 0.118E+02 0.988E+02   0.162E+02 -.119E+02 -.106E+03   -.295E+00 0.748E-01 0.661E+01   0.498E-02 0.237E-02 0.404E-02
   -.781E+01 0.364E+00 0.101E+03   0.797E+01 -.375E+00 -.108E+03   -.163E+00 0.114E-01 0.643E+01   0.471E-02 -.485E-04 0.260E-02
 -----------------------------------------------------------------------------------------------
   0.202E-01 0.204E-01 0.812E+01   -.468E-12 -.373E-13 0.355E-12   0.558E-02 -.559E-01 -.144E+01   0.437E-03 -.616E-03 0.411E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01403      5.59879      2.38892        -0.258205      0.386697      0.057967
     -0.01415      9.49568      2.38911         0.265398     -0.359082      0.049754
      3.77821      1.90278      2.37207         1.432522     -0.278876     -0.538852
      3.76425      5.66768      2.39703         0.258121      0.323077      0.085523
      3.76589      9.42531      2.39697         0.025258     -0.080187      0.090096
      7.54401      1.87110      2.37219        -1.451171      0.272691     -0.545389
      7.55568      5.66983      2.39696        -0.031702      0.084376      0.090490
      7.55714      9.42763      2.39698        -0.254883     -0.327189      0.086965
     -0.00562     -0.06933      0.11590         0.096417      0.486767     -0.850298
      0.00554      3.84321      0.11658        -0.091092     -0.497802     -0.878989
     -0.00001      7.54750      0.01483         0.000676      0.009686      0.283396
      3.76601      0.00252     -0.00389        -0.200881     -0.236054     -0.349514
      3.76652      3.77172     -0.00553        -0.094978      0.209824     -0.519241
      3.77116      7.54770      0.00032         0.016388      0.034814     -0.155152
      7.55490      0.00214     -0.00546         0.096086     -0.213285     -0.524211
      7.55552      3.77128     -0.00384         0.194551      0.236877     -0.355758
      7.55028      7.54752      0.00034        -0.018431     -0.033287     -0.154331
      1.88785     -0.01120      7.19306        -0.876125      0.423479      0.113215
      1.88685      3.78424      7.19301        -0.906470     -0.446516      0.137377
      1.88341      7.54745      7.18651        -0.108623      0.028186      0.025855
      5.66095     -0.00249      7.18662        -0.029425     -0.035898      0.091591
      5.66053      3.77632      7.18664         0.026735      0.035549      0.091279
      5.66073      7.54761      7.18603        -0.000319      0.000555      0.030445
      9.43449     -0.01032      7.19286         0.906222      0.449092      0.137856
      9.43363      3.78498      7.19307         0.877348     -0.425144      0.112397
      9.43805      7.54771      7.18650         0.109449     -0.029089      0.025408
      1.96177      1.89331      4.75771        -0.592429     -0.136510      2.442087
      1.87736      5.66573      4.78362         0.099145     -0.084930      0.360816
      1.87709      9.42986      4.78182         0.125615      0.203693      0.202145
      5.66081      1.88692      4.79194        -0.004554     -0.000104      0.503962
      5.66082      5.66426      4.78824         0.034435      0.006312     -0.001693
      5.66065      9.43098      4.78826        -0.037319     -0.005935     -0.001682
      9.35954      1.88055      4.75707         0.599148      0.131726      2.462744
      9.44437      5.66531      4.78175        -0.126492     -0.198470      0.207748
      9.44399      9.42952      4.78373        -0.095150      0.084888      0.357717
      0.00006      1.88686      0.34223        -0.000507      0.001863     -0.540265
     -0.00601      5.67317      0.39447         0.035779      0.643264     -0.103509
      0.00606      9.42237      0.39461        -0.036628     -0.651353     -0.106816
      3.77720      1.88722      0.40816         0.052816      0.076189      0.228831
      3.77469      5.65820      0.41303         0.015410     -0.063685      0.108619
      3.77481      9.43732      0.41329         0.032769      0.024446      0.082998
      7.54423      1.88654      0.40812        -0.051249     -0.073473      0.232810
      7.54662      5.65798      0.41328        -0.032361     -0.026786      0.083734
      7.54675      9.43705      0.41302        -0.015654      0.064173      0.108548
     -0.01534     -0.04773      1.93600        -0.022554     -0.161613      0.318221
      0.01544      3.82195      1.93560         0.020275      0.150405      0.332710
      0.00000      7.54775      1.95880        -0.000325     -0.004939     -0.141640
      3.76290      0.00874      1.99256        -0.268996      0.435289      0.202737
      3.76732      3.76898      1.98925        -0.283139     -0.341251      0.254850
      3.77466      7.54774      1.98178         0.000072     -0.061813      0.043188
      7.55403      0.00469      1.98918         0.283671      0.348647      0.257329
      7.55842      3.76519      1.99250         0.271435     -0.440208      0.205708
      7.54678      7.54755      1.98177         0.000050      0.059630      0.043524
      0.00005      1.88687      4.44173        -0.000998      0.000041      0.380355
      0.00044      5.66327      4.39247         0.070527     -0.046416     -0.152289
     -0.00040      9.43200      4.39241        -0.073396      0.044797     -0.148389
      3.77207      1.88015      4.38562         0.422504      0.041831     -0.325748
      3.77646      5.65934      4.37819        -0.014398     -0.015159     -0.023170
      3.77624      9.43582      4.37795         0.024990     -0.005513      0.001344
      7.54915      1.89367      4.38573        -0.418105     -0.040332     -0.328778
      7.54515      5.65944      4.37797        -0.022509      0.005032      0.000404
      7.54498      9.43590      4.37818         0.014240      0.015575     -0.023578
      1.89397      1.89883      2.81229        -0.494580     -0.030544     -1.143169
      1.90562      5.66070      2.81093        -0.139063     -0.040970     -0.032946
      1.90181      9.43866      2.80805        -0.180329      0.025317      0.019089
      5.66061      1.88691      2.82770         0.006932      0.000195     -0.118358
      5.66083      5.65845      2.80769        -0.054404     -0.066166     -0.064651
      5.66056      9.43680      2.80768         0.057703      0.066161     -0.064324
      9.42719      1.87486      2.81267         0.499967      0.032918     -1.150820
      9.41951      5.65670      2.80813         0.185835     -0.027794      0.016201
      9.41595      9.43460      2.81087         0.130349      0.040037     -0.030689
      1.88621      0.01508      5.19630         0.131659     -0.102344     -0.391258
      1.88634      3.76048      5.19732         0.149079      0.127501     -0.417864
      1.88851      7.54761      5.20286         0.016456     -0.028639     -0.093517
      5.66165      0.00434      5.20147         0.015409      0.114205     -0.099829
      5.65977      3.76947      5.20146        -0.014757     -0.113726     -0.099663
      5.66072      7.54763      5.20245         0.000102     -0.000139     -0.027424
      9.43513      0.01323      5.19740        -0.150582     -0.121353     -0.420059
      9.43521      3.75881      5.19635        -0.132206      0.098096     -0.394678
      9.43294      7.54769      5.20287        -0.016653      0.025655     -0.094189
      1.87220      1.88721      6.76398         0.154086      0.036767     -0.316319
      1.88698      5.65770      6.77248         0.047452      0.158109     -0.153029
      1.88690      9.43772      6.77256         0.043054     -0.181901     -0.136109
      5.66071      1.88689      6.77067         0.000284      0.000504     -0.065940
      5.66075      5.65858      6.77167        -0.002419      0.022134     -0.022611
      5.66069      9.43668      6.77167         0.002559     -0.022389     -0.022715
      9.44924      1.88654      6.76406        -0.154500     -0.034464     -0.319217
      9.43454      5.65758      6.77257        -0.043129      0.180792     -0.136995
      9.43447      9.43755      6.77248        -0.047676     -0.158500     -0.152993
      1.89197      0.00164      9.16163         0.163573     -0.106539      0.264174
      1.89356      3.77224      9.16087         0.169739      0.122944      0.278984
      1.89186      7.54675      9.16432         0.016379     -0.012418      0.027553
      5.66075     -0.00019      9.16637         0.026488      0.026099      0.085886
      5.66064      3.77400      9.16636        -0.022872     -0.025732      0.086266
      5.66071      7.54763      9.16551         0.000545     -0.000061      0.030933
      9.42796      0.00153      9.16094        -0.176234     -0.121606      0.276142
      9.42937      3.77220      9.16156        -0.159789      0.106779      0.268077
      9.42959      7.54853      9.16432        -0.016991      0.011726      0.027688
     -0.00032      0.01583      7.58929        -0.036378     -0.071583      0.022870
      0.00038      3.75798      7.58920         0.033826      0.072191      0.024398
      0.00001      7.54764      7.59241        -0.000382     -0.000244     -0.096390
      3.77474      0.00163      7.59555         0.217034      0.015697      0.096251
      3.77484      3.77224      7.59562         0.193933     -0.010773      0.112332
      3.77493      7.54766      7.59662         0.028295     -0.002679      0.027465
      7.54659      0.00156      7.59562        -0.193736      0.011051      0.112816
      7.54665      3.77218      7.59554        -0.215107     -0.015453      0.097497
      7.54650      7.54760      7.59662        -0.027932      0.002569      0.027683
 -----------------------------------------------------------------------------------
    total drift:                                0.003170     -0.008222      0.102386


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.31409110 eV

  energy  without entropy=    -1172.31409110  energy(sigma->0) =    -1172.31409110
 
 d Force = 0.1317985E-01[-0.142E-01, 0.406E-01]  d Energy = 0.1316263E-01 0.172E-04
 d Force =-0.1283905E+02[-0.134E+02,-0.123E+02]  d Ewald  =-0.1283700E+02-0.205E-02


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


    POTLOK:  cpu time    2.7551: real time    2.7604


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




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


    WAVPRE:  cpu time    0.0393: real time    0.0618
    FEWALD:  cpu time    0.0027: real time    0.0029

 real space projection operators:
  total allocation   :      26224.42 KBytes
  max/ min on nodes  :       2196.44       2170.67

    ORTHCH:  cpu time    0.3194: real time    0.3326
     LOOP+:  cpu time  616.6565: real time  629.3846


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


    POTLOK:  cpu time    0.3158: real time    0.3209
    SETDIJ:  cpu time    2.4297: real time    2.4442
     EDDAV:  cpu time   58.6961: real time   59.4479
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1273: real time    0.1277
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.5712: real time   62.3430

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.6917238E-01  (-0.7501033E+00)
 number of electron     851.9999707 magnetization       3.9999998
 augmentation part      163.9777211 magnetization       0.8780296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26024.87119565
  -exchange      EXHF   =      2657.11379447
  -V(xc)+E(xc)   XCENC  =      3212.29916291
  PAW double counting   =    103333.35086724  -102382.14128669
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.69405720
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.24491848 eV

  energy without entropy =    -1172.24491848  energy(sigma->0) =    -1172.24491848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3252: real time    0.3285
    SETDIJ:  cpu time    2.4310: real time    2.4454
     EDDAV:  cpu time   58.4628: real time   59.7034
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3423: real time   62.6013

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) :-0.2355454E+00  (-0.1538864E+00)
 number of electron     851.9999708 magnetization       3.9999997
 augmentation part      163.9728827 magnetization       0.8763805

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26025.07167148
  -exchange      EXHF   =      2657.21453779
  -V(xc)+E(xc)   XCENC  =      3212.31189872
  PAW double counting   =    103344.83252591  -102393.54410829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.92144300
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.48046390 eV

  energy without entropy =    -1172.48046390  energy(sigma->0) =    -1172.48046390
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3204: real time    0.3208
    SETDIJ:  cpu time    2.4404: real time    2.4423
     EDDAV:  cpu time   58.7881: real time   59.6726
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1172: real time    0.1186
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6683: real time   62.5565

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.2517583E-01  (-0.1681350E-01)
 number of electron     851.9999709 magnetization       3.9999997
 augmentation part      163.9697711 magnetization       0.8747970

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26025.66871977
  -exchange      EXHF   =      2657.33559529
  -V(xc)+E(xc)   XCENC  =      3212.33533100
  PAW double counting   =    103354.61005788  -102403.27306025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.54264032
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50563972 eV

  energy without entropy =    -1172.50563972  energy(sigma->0) =    -1172.50563972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3181: real time    0.3216
    SETDIJ:  cpu time    2.4241: real time    2.4461
     EDDAV:  cpu time   61.2328: real time   61.7894
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1187: real time    0.1186
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   64.0960: real time   64.6781

 eigenvalue-minimisations  :  3064
 total energy-change (2. order) : 0.2861917E-03  (-0.9052721E-03)
 number of electron     851.9999710 magnetization       3.9999997
 augmentation part      163.9698278 magnetization       0.8747077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26025.93171027
  -exchange      EXHF   =      2657.36369674
  -V(xc)+E(xc)   XCENC  =      3212.34971653
  PAW double counting   =    103360.09819364  -102408.73728385
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.34576277
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50535353 eV

  energy without entropy =    -1172.50535353  energy(sigma->0) =    -1172.50535353
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3202: real time    0.3207
    SETDIJ:  cpu time    2.4699: real time    2.4775
     EDDAV:  cpu time   59.0486: real time   60.6205
       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   61.9625: real time   63.5427

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.2533675E-03  (-0.1653038E-03)
 number of electron     851.9999710 magnetization       3.9999997
 augmentation part      163.9685523 magnetization       0.8745321

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26026.05606846
  -exchange      EXHF   =      2657.36097476
  -V(xc)+E(xc)   XCENC  =      3212.35648783
  PAW double counting   =    103363.07686339  -102411.69961339
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.24154074
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50510016 eV

  energy without entropy =    -1172.50510016  energy(sigma->0) =    -1172.50510016
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3181: real time    0.3186
    SETDIJ:  cpu time    2.4582: real time    2.4587
     EDDAV:  cpu time   60.5560: real time   60.8707
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1197
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.4541: real time   63.7699

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1327794E-04  (-0.5757438E-04)
 number of electron     851.9999710 magnetization       3.9999997
 augmentation part      163.9686042 magnetization       0.8744855

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26026.13181831
  -exchange      EXHF   =      2657.36208184
  -V(xc)+E(xc)   XCENC  =      3212.35973137
  PAW double counting   =    103365.01602829  -102413.61990520
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.18900133
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50508688 eV

  energy without entropy =    -1172.50508688  energy(sigma->0) =    -1172.50508688
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3189: real time    0.3197
    SETDIJ:  cpu time    2.4610: real time    2.4617
     EDDAV:  cpu time   58.4165: real time   58.7762
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1263: real time    0.1265
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3249: real time   61.6863

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.8797186E-05  (-0.1880731E-04)
 number of electron     851.9999710 magnetization       3.9999997
 augmentation part      163.9686603 magnetization       0.8744364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26026.17933364
  -exchange      EXHF   =      2657.36136003
  -V(xc)+E(xc)   XCENC  =      3212.36118131
  PAW double counting   =    103366.20912679  -102414.80138937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.15381966
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50507809 eV

  energy without entropy =    -1172.50507809  energy(sigma->0) =    -1172.50507809
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      7(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3278: real time    0.3296
    SETDIJ:  cpu time    2.4362: real time    2.4452
     EDDAV:  cpu time   58.2027: real time   59.8125
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.9676: real time   62.5882

 eigenvalue-minimisations  :  2264
 total energy-change (2. order) : 0.2862653E-06  (-0.3523096E-05)
 number of electron     851.9999710 magnetization       3.9999997
 augmentation part      163.9686603 magnetization       0.8744364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57955.11932643
  -Hartree energ DENC   =    -26026.20718646
  -exchange      EXHF   =      2657.35990024
  -V(xc)+E(xc)   XCENC  =      3212.36193121
  PAW double counting   =    103366.91645378  -102415.50160576
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.13236725
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.50507780 eV

  energy without entropy =    -1172.50507780  energy(sigma->0) =    -1172.50507780
  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 -72.2201       2 -72.2173       3 -72.6188       4 -72.5405       5 -72.5180
       6 -72.6222       7 -72.5193       8 -72.5407       9 -72.1031      10 -72.1057
      11 -72.3295      12 -72.5132      13 -72.5290      14 -72.5204      15 -72.5294
      16 -72.5146      17 -72.5206      18 -72.3736      19 -72.3850      20 -72.4761
      21 -72.4827      22 -72.4828      23 -72.4975      24 -72.3849      25 -72.3747
      26 -72.4762      27 -72.5237      28 -72.5290      29 -72.5145      30 -72.6144
      31 -72.4992      32 -72.4991      33 -72.5264      34 -72.5159      35 -72.5288
      36 -64.9143      37 -64.2775      38 -64.2743      39 -64.3234      40 -64.1979
      41 -64.1900      42 -64.3250      43 -64.1911      44 -64.1980      45 -63.9882
      46 -63.9971      47 -63.6489      48 -64.3438      49 -64.4597      50 -64.2752
      51 -64.4620      52 -64.3475      53 -64.2753      54 -65.2167      55 -64.1870
      56 -64.1858      57 -64.5659      58 -64.1565      59 -64.1495      60 -64.5696
      61 -64.1504      62 -64.1567      63 -65.6548      64 -64.2688      65 -64.1778
      66 -64.3673      67 -64.1539      68 -64.1539      69 -65.6614      70 -64.1807
      71 -64.2678      72 -64.1084      73 -64.1620      74 -64.1891      75 -64.1954
      76 -64.1954      77 -64.1966      78 -64.1630      79 -64.1104      80 -64.1894
      81 -64.0480      82 -64.1497      83 -64.1344      84 -64.1812      85 -64.1692
      86 -64.1691      87 -64.0476      88 -64.1353      89 -64.1492      90 -64.0662
      91 -64.1074      92 -64.1486      93 -64.1316      94 -64.1317      95 -64.1563
      96 -64.1067      97 -64.0684      98 -64.1487      99 -63.7604     100 -63.7607
     101 -64.0606     102 -64.1567     103 -64.1719     104 -64.1460     105 -64.1722
     106 -64.1574     107 -64.1459
 
 
 
 E-fermi :   2.4420     XC(G=0):  -8.7463     alpha+bet :-12.3988

 Fermi energy:         2.4420033006

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5907      1.00000
      2     -58.5791      1.00000
      3     -58.5699      1.00000
      4     -58.5127      1.00000
      5     -58.5116      1.00000
      6     -58.4935      1.00000
      7     -58.4927      1.00000
      8     -58.4906      1.00000
      9     -58.4900      1.00000
     10     -58.4855      1.00000
     11     -58.4849      1.00000
     12     -58.4832      1.00000
     13     -58.4807      1.00000
     14     -58.4793      1.00000
     15     -58.4762      1.00000
     16     -58.4740      1.00000
     17     -58.4727      1.00000
     18     -58.4678      1.00000
     19     -58.4662      1.00000
     20     -58.4647      1.00000
     21     -58.4575      1.00000
     22     -58.4461      1.00000
     23     -58.4374      1.00000
     24     -58.4369      1.00000
     25     -58.4321      1.00000
     26     -58.4303      1.00000
     27     -58.3412      1.00000
     28     -58.3412      1.00000
     29     -58.3296      1.00000
     30     -58.3286      1.00000
     31     -58.3004      1.00000
     32     -58.2045      1.00000
     33     -58.2015      1.00000
     34     -58.0821      1.00000
     35     -58.0792      1.00000
     36     -33.3928      1.00000
     37     -33.3895      1.00000
     38     -33.3429      1.00000
     39     -33.3283      1.00000
     40     -33.3218      1.00000
     41     -33.3153      1.00000
     42     -33.3126      1.00000
     43     -33.2807      1.00000
     44     -33.2770      1.00000
     45     -33.2717      1.00000
     46     -33.2700      1.00000
     47     -33.2626      1.00000
     48     -33.2615      1.00000
     49     -33.2562      1.00000
     50     -33.2423      1.00000
     51     -33.2293      1.00000
     52     -33.2226      1.00000
     53     -33.2147      1.00000
     54     -33.2058      1.00000
     55     -33.1987      1.00000
     56     -33.1977      1.00000
     57     -33.1918      1.00000
     58     -33.1804      1.00000
     59     -33.1773      1.00000
     60     -33.1750      1.00000
     61     -33.1711      1.00000
     62     -33.1664      1.00000
     63     -33.1492      1.00000
     64     -33.1483      1.00000
     65     -33.1441      1.00000
     66     -33.1413      1.00000
     67     -33.1364      1.00000
     68     -33.1278      1.00000
     69     -33.1251      1.00000
     70     -33.1230      1.00000
     71     -33.1208      1.00000
     72     -33.1122      1.00000
     73     -33.1077      1.00000
     74     -33.1056      1.00000
     75     -33.1008      1.00000
     76     -33.1002      1.00000
     77     -33.0939      1.00000
     78     -33.0936      1.00000
     79     -33.0915      1.00000
     80     -33.0904      1.00000
     81     -33.0861      1.00000
     82     -33.0853      1.00000
     83     -33.0837      1.00000
     84     -33.0805      1.00000
     85     -33.0774      1.00000
     86     -33.0712      1.00000
     87     -33.0603      1.00000
     88     -33.0586      1.00000
     89     -33.0573      1.00000
     90     -33.0536      1.00000
     91     -33.0493      1.00000
     92     -33.0432      1.00000
     93     -33.0307      1.00000
     94     -33.0224      1.00000
     95     -33.0216      1.00000
     96     -33.0178      1.00000
     97     -33.0164      1.00000
     98     -33.0130      1.00000
     99     -33.0082      1.00000
    100     -33.0078      1.00000
    101     -32.9982      1.00000
    102     -32.9921      1.00000
    103     -32.9797      1.00000
    104     -32.9754      1.00000
    105     -32.9729      1.00000
    106     -32.9610      1.00000
    107     -32.9590      1.00000
    108     -32.9562      1.00000
    109     -32.9528      1.00000
    110     -32.9482      1.00000
    111     -32.9470      1.00000
    112     -32.9411      1.00000
    113     -32.9369      1.00000
    114     -32.9247      1.00000
    115     -32.9209      1.00000
    116     -32.9203      1.00000
    117     -32.9134      1.00000
    118     -32.9090      1.00000
    119     -32.9075      1.00000
    120     -32.9053      1.00000
    121     -32.9025      1.00000
    122     -32.8982      1.00000
    123     -32.8918      1.00000
    124     -32.8879      1.00000
    125     -32.8858      1.00000
    126     -32.8811      1.00000
    127     -32.8788      1.00000
    128     -32.8653      1.00000
    129     -32.8637      1.00000
    130     -32.8567      1.00000
    131     -32.8064      1.00000
    132     -32.8029      1.00000
    133     -32.7650      1.00000
    134     -32.7621      1.00000
    135     -32.7020      1.00000
    136     -32.6959      1.00000
    137     -32.6415      1.00000
    138     -32.6383      1.00000
    139     -32.6206      1.00000
    140     -32.6133      1.00000
    141     -17.7546      1.00000
    142     -17.5580      1.00000
    143     -17.1653      1.00000
    144     -17.0157      1.00000
    145     -16.9609      1.00000
    146     -16.8434      1.00000
    147     -16.7924      1.00000
    148     -16.7906      1.00000
    149     -16.6486      1.00000
    150     -16.6146      1.00000
    151     -16.5892      1.00000
    152     -16.5627      1.00000
    153     -16.5185      1.00000
    154     -16.4989      1.00000
    155     -16.3262      1.00000
    156     -16.3015      1.00000
    157     -16.2929      1.00000
    158     -16.2408      1.00000
    159     -16.1314      1.00000
    160     -16.1025      1.00000
    161     -16.0627      1.00000
    162     -16.0453      1.00000
    163     -16.0432      1.00000
    164     -16.0064      1.00000
    165     -16.0029      1.00000
    166     -15.9950      1.00000
    167     -15.9782      1.00000
    168     -15.9459      1.00000
    169     -15.9430      1.00000
    170     -15.9371      1.00000
    171     -15.9219      1.00000
    172     -15.9181      1.00000
    173     -15.8981      1.00000
    174     -15.8968      1.00000
    175     -15.8700      1.00000
    176     -15.8653      1.00000
    177     -15.8372      1.00000
    178     -15.8347      1.00000
    179     -15.8231      1.00000
    180     -15.7892      1.00000
    181     -15.7754      1.00000
    182     -15.7509      1.00000
    183     -15.7366      1.00000
    184     -15.6994      1.00000
    185     -15.6982      1.00000
    186     -15.6695      1.00000
    187     -15.6536      1.00000
    188     -15.6420      1.00000
    189     -15.6319      1.00000
    190     -15.6263      1.00000
    191     -15.6135      1.00000
    192     -15.6001      1.00000
    193     -15.5683      1.00000
    194     -15.5578      1.00000
    195     -15.5474      1.00000
    196     -15.5413      1.00000
    197     -15.5264      1.00000
    198     -15.5168      1.00000
    199     -15.5122      1.00000
    200     -15.4959      1.00000
    201     -15.4888      1.00000
    202     -15.4726      1.00000
    203     -15.4589      1.00000
    204     -15.4484      1.00000
    205     -15.4252      1.00000
    206     -15.3798      1.00000
    207     -15.3788      1.00000
    208     -15.3660      1.00000
    209     -15.3626      1.00000
    210     -15.2197      1.00000
    211     -15.1291      1.00000
    212     -15.0144      1.00000
    213      -3.2242      1.00000
    214      -3.1625      1.00000
    215      -3.0987      1.00000
    216      -3.0763      1.00000
    217      -3.0575      1.00000
    218      -3.0342      1.00000
    219      -3.0206      1.00000
    220      -3.0193      1.00000
    221      -2.9954      1.00000
    222      -2.9696      1.00000
    223      -2.9606      1.00000
    224      -2.9568      1.00000
    225      -2.9252      1.00000
    226      -2.9060      1.00000
    227      -2.8977      1.00000
    228      -2.8862      1.00000
    229      -2.8463      1.00000
    230      -2.8416      1.00000
    231      -2.8047      1.00000
    232      -2.7986      1.00000
    233      -2.7073      1.00000
    234      -2.7062      1.00000
    235      -2.6826      1.00000
    236      -2.6682      1.00000
    237      -2.6403      1.00000
    238      -2.6103      1.00000
    239      -2.4746      1.00000
    240      -2.4459      1.00000
    241      -2.4380      1.00000
    242      -2.3818      1.00000
    243      -2.3053      1.00000
    244      -2.2803      1.00000
    245      -2.2065      1.00000
    246      -2.1659      1.00000
    247      -2.1118      1.00000
    248      -2.0692      1.00000
    249      -2.0598      1.00000
    250      -2.0344      1.00000
    251      -1.9812      1.00000
    252      -1.9800      1.00000
    253      -1.9750      1.00000
    254      -1.9562      1.00000
    255      -1.9366      1.00000
    256      -1.9360      1.00000
    257      -1.9326      1.00000
    258      -1.9037      1.00000
    259      -1.8937      1.00000
    260      -1.8905      1.00000
    261      -1.8805      1.00000
    262      -1.8795      1.00000
    263      -1.8555      1.00000
    264      -1.8466      1.00000
    265      -1.8423      1.00000
    266      -1.8305      1.00000
    267      -1.7993      1.00000
    268      -1.7899      1.00000
    269      -1.7831      1.00000
    270      -1.7735      1.00000
    271      -1.7540      1.00000
    272      -1.7098      1.00000
    273      -1.7008      1.00000
    274      -1.6639      1.00000
    275      -1.6322      1.00000
    276      -1.5885      1.00000
    277      -1.5078      1.00000
    278      -1.5050      1.00000
    279      -1.4828      1.00000
    280      -1.4795      1.00000
    281      -1.4749      1.00000
    282      -1.4386      1.00000
    283      -1.3921      1.00000
    284      -1.3680      1.00000
    285      -1.3554      1.00000
    286      -1.3478      1.00000
    287      -1.3433      1.00000
    288      -1.2906      1.00000
    289      -1.2625      1.00000
    290      -1.2508      1.00000
    291      -1.2229      1.00000
    292      -1.2104      1.00000
    293      -1.2061      1.00000
    294      -1.1890      1.00000
    295      -1.1752      1.00000
    296      -1.1529      1.00000
    297      -1.1491      1.00000
    298      -1.1484      1.00000
    299      -1.1413      1.00000
    300      -1.1406      1.00000
    301      -1.1358      1.00000
    302      -1.1243      1.00000
    303      -1.1142      1.00000
    304      -1.0950      1.00000
    305      -1.0852      1.00000
    306      -1.0847      1.00000
    307      -1.0692      1.00000
    308      -1.0656      1.00000
    309      -1.0467      1.00000
    310      -1.0421      1.00000
    311      -1.0397      1.00000
    312      -1.0321      1.00000
    313      -1.0222      1.00000
    314      -0.9970      1.00000
    315      -0.9931      1.00000
    316      -0.9874      1.00000
    317      -0.9691      1.00000
    318      -0.9626      1.00000
    319      -0.9222      1.00000
    320      -0.8704      1.00000
    321      -0.8632      1.00000
    322      -0.8453      1.00000
    323      -0.8286      1.00000
    324      -0.8028      1.00000
    325      -0.7321      1.00000
    326      -0.7205      1.00000
    327      -0.6485      1.00000
    328      -0.5714      1.00000
    329      -0.5540      1.00000
    330      -0.5433      1.00000
    331      -0.2683      1.00000
    332      -0.2612      1.00000
    333      -0.2540      1.00000
    334      -0.2198      1.00000
    335      -0.2094      1.00000
    336      -0.1383      1.00000
    337      -0.1333      1.00000
    338      -0.1290      1.00000
    339      -0.1277      1.00000
    340      -0.1246      1.00000
    341      -0.1242      1.00000
    342      -0.1089      1.00000
    343      -0.1039      1.00000
    344      -0.1025      1.00000
    345      -0.0737      1.00000
    346      -0.0614      1.00000
    347      -0.0221      1.00000
    348       0.0299      1.00000
    349       0.0416      1.00000
    350       0.0499      1.00000
    351       0.2074      1.00000
    352       0.3073      1.00000
    353       0.3110      1.00000
    354       0.3634      1.00000
    355       0.3783      1.00000
    356       0.4010      1.00000
    357       0.4466      1.00000
    358       0.4514      1.00000
    359       0.4691      1.00000
    360       0.4725      1.00000
    361       0.4769      1.00000
    362       0.4830      1.00000
    363       0.4960      1.00000
    364       0.5458      1.00000
    365       0.5588      1.00000
    366       0.5618      1.00000
    367       0.5665      1.00000
    368       0.5924      1.00000
    369       0.5995      1.00000
    370       0.6238      1.00000
    371       0.6400      1.00000
    372       0.6629      1.00000
    373       0.6686      1.00000
    374       0.7362      1.00000
    375       0.7412      1.00000
    376       0.8154      1.00000
    377       0.8571      1.00000
    378       0.8782      1.00000
    379       0.9755      1.00000
    380       1.0171      1.00000
    381       1.0507      1.00000
    382       1.0864      1.00000
    383       1.1106      1.00000
    384       1.1264      1.00000
    385       1.1711      1.00000
    386       1.1866      1.00000
    387       1.2072      1.00000
    388       1.2422      1.00000
    389       1.2641      1.00000
    390       1.2744      1.00000
    391       1.2791      1.00000
    392       1.2908      1.00000
    393       1.2965      1.00000
    394       1.3008      1.00000
    395       1.3273      1.00000
    396       1.3286      1.00000
    397       1.3323      1.00000
    398       1.3401      1.00000
    399       1.3661      1.00000
    400       1.3888      1.00000
    401       1.3932      1.00000
    402       1.4120      1.00000
    403       1.4290      1.00000
    404       1.4444      1.00000
    405       1.4464      1.00000
    406       1.4578      1.00000
    407       1.4677      1.00000
    408       1.4843      1.00000
    409       1.5136      1.00000
    410       1.5588      1.00000
    411       1.5934      1.00000
    412       1.6684      1.00000
    413       1.6793      1.00000
    414       1.6857      1.00000
    415       1.7415      1.00000
    416       1.8548      1.00000
    417       1.8621      1.00000
    418       1.8939      1.00000
    419       1.9090      1.00000
    420       1.9536      1.00000
    421       1.9584      1.00000
    422       1.9611      1.00000
    423       2.0122      1.00000
    424       2.0415      1.00000
    425       2.0431      1.00000
    426       2.0806      1.00000
    427       2.1006      1.00000
    428       2.1386      1.00000
    429       5.9255      0.00000
    430       6.2786      0.00000
    431       6.3559      0.00000
    432       6.7189      0.00000
    433       6.8407      0.00000
    434       6.8435      0.00000
    435       6.8563      0.00000
    436       6.8949      0.00000
    437       6.9010      0.00000
    438       6.9015      0.00000
    439       6.9038      0.00000
    440       6.9150      0.00000
    441       7.0310      0.00000
    442       7.0334      0.00000
    443       7.0361      0.00000
    444       7.0412      0.00000
    445       7.0466      0.00000
    446       7.0604      0.00000
    447       7.0819      0.00000
    448       7.0848      0.00000
    449       7.1021      0.00000
    450       7.1040      0.00000
    451       7.1226      0.00000
    452       7.1296      0.00000
    453       7.1371      0.00000
    454       7.1453      0.00000
    455       7.2057      0.00000
    456       7.2264      0.00000
    457       7.2278      0.00000
    458       7.2329      0.00000
    459       7.2405      0.00000
    460       7.2603      0.00000
    461       7.2620      0.00000
    462       7.2965      0.00000
    463       7.2981      0.00000
    464       7.3127      0.00000
    465       7.3220      0.00000
    466       7.3272      0.00000
    467       7.3464      0.00000
    468       7.3773      0.00000
    469       7.3808      0.00000
    470       7.4261      0.00000
    471       7.4353      0.00000
    472       7.4414      0.00000
    473       7.4458      0.00000
    474       7.4547      0.00000
    475       7.4648      0.00000
    476       7.4679      0.00000
    477       7.4717      0.00000
    478       7.4851      0.00000
    479       7.4989      0.00000
    480       7.5061      0.00000
    481       7.5114      0.00000
    482       7.5132      0.00000
    483       7.5442      0.00000
    484       7.5580      0.00000
    485       7.5623      0.00000
    486       7.5736      0.00000
    487       7.6197      0.00000
    488       7.6365      0.00000
    489       7.6779      0.00000
    490       7.6788      0.00000
    491       7.7057      0.00000
    492       7.7257      0.00000
    493       7.7343      0.00000
    494       7.7737      0.00000
    495       7.8018      0.00000
    496       7.8181      0.00000
    497       7.8525      0.00000
    498       7.8730      0.00000
    499       7.8826      0.00000
    500       7.8883      0.00000
    501       7.9207      0.00000
    502       7.9511      0.00000
    503       7.9667      0.00000
    504       7.9904      0.00000
    505       8.0059      0.00000
    506       8.0625      0.00000
    507       8.0884      0.00000
    508       8.1351      0.00000
    509       8.1893      0.00000
    510       8.2223      0.00000
    511       8.2310      0.00000
    512       8.2787      0.00000
    513       8.3227      0.00000
    514       8.3537      0.00000
    515       8.3544      0.00000
    516       8.3947      0.00000
    517       8.4094      0.00000
    518       8.4132      0.00000
    519       8.4246      0.00000
    520       8.4342      0.00000
    521       8.4376      0.00000
    522       8.4532      0.00000
    523       8.4625      0.00000
    524       8.4845      0.00000
    525       8.4850      0.00000
    526       8.5127      0.00000
    527       8.5477      0.00000
    528       8.6158      0.00000
    529       8.6441      0.00000
    530       8.6762      0.00000
    531       8.6767      0.00000
    532       8.7386      0.00000
    533       8.7493      0.00000
    534       8.8064      0.00000
    535       8.8295      0.00000
    536       8.9028      0.00000
    537       9.0577      0.00000
    538       9.0835      0.00000
    539       9.1183      0.00000
    540       9.1333      0.00000
    541       9.1679      0.00000
    542       9.1999      0.00000
    543       9.2025      0.00000
    544       9.2457      0.00000
    545       9.2737      0.00000
    546       9.5800      0.00000
    547       9.6526      0.00000
    548       9.6967      0.00000
    549       9.7398      0.00000
    550       9.7452      0.00000
    551       9.7551      0.00000
    552       9.7779      0.00000
    553       9.8014      0.00000
    554       9.8327      0.00000
    555       9.8386      0.00000
    556       9.8491      0.00000
    557       9.8823      0.00000
    558       9.9040      0.00000
    559       9.9477      0.00000
    560       9.9768      0.00000
    561       9.9878      0.00000
    562      10.0086      0.00000
    563      10.0368      0.00000
    564      10.0424      0.00000
    565      10.0546      0.00000
    566      10.0751      0.00000
    567      10.0809      0.00000
    568      10.1236      0.00000
 Fermi energy:         2.4420033006

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.6315      1.00000
      2     -58.6266      1.00000
      3     -58.5813      1.00000
      4     -58.5360      1.00000
      5     -58.5332      1.00000
      6     -58.5156      1.00000
      7     -58.5146      1.00000
      8     -58.4959      1.00000
      9     -58.4949      1.00000
     10     -58.4930      1.00000
     11     -58.4924      1.00000
     12     -58.4872      1.00000
     13     -58.4866      1.00000
     14     -58.4806      1.00000
     15     -58.4779      1.00000
     16     -58.4759      1.00000
     17     -58.4747      1.00000
     18     -58.4693      1.00000
     19     -58.4682      1.00000
     20     -58.4664      1.00000
     21     -58.4587      1.00000
     22     -58.4465      1.00000
     23     -58.4382      1.00000
     24     -58.4377      1.00000
     25     -58.4326      1.00000
     26     -58.4308      1.00000
     27     -58.3445      1.00000
     28     -58.3444      1.00000
     29     -58.3329      1.00000
     30     -58.3319      1.00000
     31     -58.3017      1.00000
     32     -58.2028      1.00000
     33     -58.1998      1.00000
     34     -58.1127      1.00000
     35     -58.1099      1.00000
     36     -33.4211      1.00000
     37     -33.4157      1.00000
     38     -33.3815      1.00000
     39     -33.3486      1.00000
     40     -33.3413      1.00000
     41     -33.3209      1.00000
     42     -33.3146      1.00000
     43     -33.3011      1.00000
     44     -33.2891      1.00000
     45     -33.2872      1.00000
     46     -33.2767      1.00000
     47     -33.2729      1.00000
     48     -33.2652      1.00000
     49     -33.2603      1.00000
     50     -33.2481      1.00000
     51     -33.2312      1.00000
     52     -33.2271      1.00000
     53     -33.2179      1.00000
     54     -33.2160      1.00000
     55     -33.2082      1.00000
     56     -33.2052      1.00000
     57     -33.2012      1.00000
     58     -33.1963      1.00000
     59     -33.1943      1.00000
     60     -33.1906      1.00000
     61     -33.1827      1.00000
     62     -33.1817      1.00000
     63     -33.1706      1.00000
     64     -33.1699      1.00000
     65     -33.1620      1.00000
     66     -33.1548      1.00000
     67     -33.1532      1.00000
     68     -33.1492      1.00000
     69     -33.1415      1.00000
     70     -33.1363      1.00000
     71     -33.1353      1.00000
     72     -33.1348      1.00000
     73     -33.1154      1.00000
     74     -33.1134      1.00000
     75     -33.1109      1.00000
     76     -33.1088      1.00000
     77     -33.1038      1.00000
     78     -33.0968      1.00000
     79     -33.0963      1.00000
     80     -33.0956      1.00000
     81     -33.0950      1.00000
     82     -33.0925      1.00000
     83     -33.0889      1.00000
     84     -33.0864      1.00000
     85     -33.0832      1.00000
     86     -33.0753      1.00000
     87     -33.0690      1.00000
     88     -33.0672      1.00000
     89     -33.0655      1.00000
     90     -33.0616      1.00000
     91     -33.0533      1.00000
     92     -33.0499      1.00000
     93     -33.0367      1.00000
     94     -33.0294      1.00000
     95     -33.0245      1.00000
     96     -33.0218      1.00000
     97     -33.0190      1.00000
     98     -33.0160      1.00000
     99     -33.0127      1.00000
    100     -33.0104      1.00000
    101     -33.0036      1.00000
    102     -32.9981      1.00000
    103     -32.9819      1.00000
    104     -32.9771      1.00000
    105     -32.9768      1.00000
    106     -32.9631      1.00000
    107     -32.9613      1.00000
    108     -32.9581      1.00000
    109     -32.9543      1.00000
    110     -32.9519      1.00000
    111     -32.9499      1.00000
    112     -32.9429      1.00000
    113     -32.9390      1.00000
    114     -32.9284      1.00000
    115     -32.9252      1.00000
    116     -32.9237      1.00000
    117     -32.9164      1.00000
    118     -32.9154      1.00000
    119     -32.9132      1.00000
    120     -32.9111      1.00000
    121     -32.9076      1.00000
    122     -32.9005      1.00000
    123     -32.8946      1.00000
    124     -32.8944      1.00000
    125     -32.8910      1.00000
    126     -32.8859      1.00000
    127     -32.8831      1.00000
    128     -32.8698      1.00000
    129     -32.8680      1.00000
    130     -32.8582      1.00000
    131     -32.8068      1.00000
    132     -32.8034      1.00000
    133     -32.7858      1.00000
    134     -32.7724      1.00000
    135     -32.7239      1.00000
    136     -32.7090      1.00000
    137     -32.6651      1.00000
    138     -32.6618      1.00000
    139     -32.6368      1.00000
    140     -32.6291      1.00000
    141     -17.2066      1.00000
    142     -16.8610      1.00000
    143     -16.8563      1.00000
    144     -16.7783      1.00000
    145     -16.7044      1.00000
    146     -16.6335      1.00000
    147     -16.5704      1.00000
    148     -16.5632      1.00000
    149     -16.5598      1.00000
    150     -16.5099      1.00000
    151     -16.4409      1.00000
    152     -16.3541      1.00000
    153     -16.2936      1.00000
    154     -16.2207      1.00000
    155     -16.1565      1.00000
    156     -16.0958      1.00000
    157     -16.0681      1.00000
    158     -16.0325      1.00000
    159     -16.0118      1.00000
    160     -15.9971      1.00000
    161     -15.9825      1.00000
    162     -15.9682      1.00000
    163     -15.9622      1.00000
    164     -15.9549      1.00000
    165     -15.9380      1.00000
    166     -15.9248      1.00000
    167     -15.9127      1.00000
    168     -15.9072      1.00000
    169     -15.8936      1.00000
    170     -15.8863      1.00000
    171     -15.8729      1.00000
    172     -15.8510      1.00000
    173     -15.8418      1.00000
    174     -15.8177      1.00000
    175     -15.8147      1.00000
    176     -15.7812      1.00000
    177     -15.7765      1.00000
    178     -15.7414      1.00000
    179     -15.7111      1.00000
    180     -15.6826      1.00000
    181     -15.6699      1.00000
    182     -15.6663      1.00000
    183     -15.6645      1.00000
    184     -15.6358      1.00000
    185     -15.6337      1.00000
    186     -15.6053      1.00000
    187     -15.6034      1.00000
    188     -15.5744      1.00000
    189     -15.5547      1.00000
    190     -15.5512      1.00000
    191     -15.5470      1.00000
    192     -15.5326      1.00000
    193     -15.5278      1.00000
    194     -15.5093      1.00000
    195     -15.5063      1.00000
    196     -15.5024      1.00000
    197     -15.4889      1.00000
    198     -15.4583      1.00000
    199     -15.4452      1.00000
    200     -15.4349      1.00000
    201     -15.4114      1.00000
    202     -15.4038      1.00000
    203     -15.3519      1.00000
    204     -15.3433      1.00000
    205     -15.2923      1.00000
    206     -15.2798      1.00000
    207     -15.2519      1.00000
    208     -15.1960      1.00000
    209     -15.0305      1.00000
    210     -14.9415      1.00000
    211     -14.6967      1.00000
    212     -14.4941      1.00000
    213      -3.0758      1.00000
    214      -3.0675      1.00000
    215      -3.0596      1.00000
    216      -3.0417      1.00000
    217      -3.0048      1.00000
    218      -2.9948      1.00000
    219      -2.9759      1.00000
    220      -2.9677      1.00000
    221      -2.9451      1.00000
    222      -2.9393      1.00000
    223      -2.9195      1.00000
    224      -2.9090      1.00000
    225      -2.8867      1.00000
    226      -2.8628      1.00000
    227      -2.8506      1.00000
    228      -2.8430      1.00000
    229      -2.8119      1.00000
    230      -2.7994      1.00000
    231      -2.7642      1.00000
    232      -2.7360      1.00000
    233      -2.6975      1.00000
    234      -2.6602      1.00000
    235      -2.5338      1.00000
    236      -2.4856      1.00000
    237      -2.4233      1.00000
    238      -2.3957      1.00000
    239      -2.3744      1.00000
    240      -2.3681      1.00000
    241      -2.2850      1.00000
    242      -2.2782      1.00000
    243      -2.2053      1.00000
    244      -2.1914      1.00000
    245      -2.0715      1.00000
    246      -2.0388      1.00000
    247      -1.9791      1.00000
    248      -1.9702      1.00000
    249      -1.9679      1.00000
    250      -1.9593      1.00000
    251      -1.9307      1.00000
    252      -1.9294      1.00000
    253      -1.9075      1.00000
    254      -1.9024      1.00000
    255      -1.8918      1.00000
    256      -1.8791      1.00000
    257      -1.8775      1.00000
    258      -1.8530      1.00000
    259      -1.8469      1.00000
    260      -1.8173      1.00000
    261      -1.8041      1.00000
    262      -1.7813      1.00000
    263      -1.7751      1.00000
    264      -1.7515      1.00000
    265      -1.7430      1.00000
    266      -1.7331      1.00000
    267      -1.6993      1.00000
    268      -1.6778      1.00000
    269      -1.6729      1.00000
    270      -1.6400      1.00000
    271      -1.6160      1.00000
    272      -1.6156      1.00000
    273      -1.5923      1.00000
    274      -1.5322      1.00000
    275      -1.4831      1.00000
    276      -1.4302      1.00000
    277      -1.3928      1.00000
    278      -1.3674      1.00000
    279      -1.3599      1.00000
    280      -1.3451      1.00000
    281      -1.3381      1.00000
    282      -1.3004      1.00000
    283      -1.2857      1.00000
    284      -1.2552      1.00000
    285      -1.2259      1.00000
    286      -1.2255      1.00000
    287      -1.2055      1.00000
    288      -1.2036      1.00000
    289      -1.1915      1.00000
    290      -1.1845      1.00000
    291      -1.1579      1.00000
    292      -1.1463      1.00000
    293      -1.1348      1.00000
    294      -1.1345      1.00000
    295      -1.1299      1.00000
    296      -1.1182      1.00000
    297      -1.1132      1.00000
    298      -1.0904      1.00000
    299      -1.0870      1.00000
    300      -1.0853      1.00000
    301      -1.0799      1.00000
    302      -1.0738      1.00000
    303      -1.0566      1.00000
    304      -1.0561      1.00000
    305      -1.0386      1.00000
    306      -1.0372      1.00000
    307      -1.0242      1.00000
    308      -1.0168      1.00000
    309      -1.0122      1.00000
    310      -0.9835      1.00000
    311      -0.9720      1.00000
    312      -0.9692      1.00000
    313      -0.9600      1.00000
    314      -0.9186      1.00000
    315      -0.9115      1.00000
    316      -0.8887      1.00000
    317      -0.8731      1.00000
    318      -0.8462      1.00000
    319      -0.8214      1.00000
    320      -0.7977      1.00000
    321      -0.7362      1.00000
    322      -0.6927      1.00000
    323      -0.6693      1.00000
    324      -0.6347      1.00000
    325      -0.6219      1.00000
    326      -0.5591      1.00000
    327      -0.3710      1.00000
    328      -0.2428      1.00000
    329      -0.2213      1.00000
    330      -0.2168      1.00000
    331      -0.1846      1.00000
    332      -0.1437      1.00000
    333      -0.1370      1.00000
    334      -0.1195      1.00000
    335      -0.1173      1.00000
    336      -0.1146      1.00000
    337      -0.1046      1.00000
    338      -0.1027      1.00000
    339      -0.0873      1.00000
    340      -0.0579      1.00000
    341      -0.0253      1.00000
    342      -0.0113      1.00000
    343       0.0035      1.00000
    344       0.0492      1.00000
    345       0.0850      1.00000
    346       0.1058      1.00000
    347       0.2404      1.00000
    348       0.3129      1.00000
    349       0.3708      1.00000
    350       0.4010      1.00000
    351       0.4067      1.00000
    352       0.4623      1.00000
    353       0.4791      1.00000
    354       0.4881      1.00000
    355       0.4973      1.00000
    356       0.5046      1.00000
    357       0.5093      1.00000
    358       0.5333      1.00000
    359       0.5492      1.00000
    360       0.5643      1.00000
    361       0.5775      1.00000
    362       0.5858      1.00000
    363       0.6000      1.00000
    364       0.6447      1.00000
    365       0.6605      1.00000
    366       0.6947      1.00000
    367       0.7025      1.00000
    368       0.7338      1.00000
    369       0.7665      1.00000
    370       0.8081      1.00000
    371       0.8190      1.00000
    372       0.8314      1.00000
    373       0.8744      1.00000
    374       0.9006      1.00000
    375       0.9949      1.00000
    376       1.0992      1.00000
    377       1.1283      1.00000
    378       1.1418      1.00000
    379       1.1621      1.00000
    380       1.1903      1.00000
    381       1.2094      1.00000
    382       1.2216      1.00000
    383       1.2499      1.00000
    384       1.2567      1.00000
    385       1.2706      1.00000
    386       1.2805      1.00000
    387       1.3117      1.00000
    388       1.3240      1.00000
    389       1.3251      1.00000
    390       1.3363      1.00000
    391       1.3471      1.00000
    392       1.3558      1.00000
    393       1.3580      1.00000
    394       1.3715      1.00000
    395       1.3888      1.00000
    396       1.3956      1.00000
    397       1.4233      1.00000
    398       1.4497      1.00000
    399       1.4645      1.00000
    400       1.4715      1.00000
    401       1.4835      1.00000
    402       1.5095      1.00000
    403       1.5156      1.00000
    404       1.5684      1.00000
    405       1.5993      1.00000
    406       1.6032      1.00000
    407       1.6677      1.00000
    408       1.6688      1.00000
    409       1.7465      1.00000
    410       1.7502      1.00000
    411       1.7678      1.00000
    412       1.8905      1.00000
    413       1.9012      1.00000
    414       1.9069      1.00000
    415       1.9707      1.00000
    416       1.9869      1.00000
    417       2.0142      1.00000
    418       2.0188      1.00000
    419       2.0726      1.00000
    420       2.1019      1.00000
    421       2.1273      1.00000
    422       2.1639      1.00000
    423       2.1842      1.00000
    424       2.1875      1.00000
    425       3.8569      0.00000
    426       3.9305      0.00000
    427       4.7411      0.00000
    428       4.9449      0.00000
    429       5.9222      0.00000
    430       6.2650      0.00000
    431       6.3663      0.00000
    432       6.7071      0.00000
    433       6.8314      0.00000
    434       6.8387      0.00000
    435       6.8633      0.00000
    436       6.8947      0.00000
    437       6.9005      0.00000
    438       6.9015      0.00000
    439       6.9045      0.00000
    440       6.9334      0.00000
    441       7.0217      0.00000
    442       7.0271      0.00000
    443       7.0345      0.00000
    444       7.0370      0.00000
    445       7.0424      0.00000
    446       7.0634      0.00000
    447       7.0781      0.00000
    448       7.0803      0.00000
    449       7.1096      0.00000
    450       7.1337      0.00000
    451       7.1416      0.00000
    452       7.1467      0.00000
    453       7.1574      0.00000
    454       7.1763      0.00000
    455       7.2143      0.00000
    456       7.2357      0.00000
    457       7.2440      0.00000
    458       7.2570      0.00000
    459       7.2639      0.00000
    460       7.2729      0.00000
    461       7.2756      0.00000
    462       7.2954      0.00000
    463       7.3009      0.00000
    464       7.3093      0.00000
    465       7.3192      0.00000
    466       7.3432      0.00000
    467       7.3502      0.00000
    468       7.3702      0.00000
    469       7.3741      0.00000
    470       7.4215      0.00000
    471       7.4328      0.00000
    472       7.4385      0.00000
    473       7.4429      0.00000
    474       7.4651      0.00000
    475       7.4824      0.00000
    476       7.4956      0.00000
    477       7.4983      0.00000
    478       7.5033      0.00000
    479       7.5092      0.00000
    480       7.5105      0.00000
    481       7.5184      0.00000
    482       7.5549      0.00000
    483       7.5592      0.00000
    484       7.5620      0.00000
    485       7.5631      0.00000
    486       7.5782      0.00000
    487       7.6496      0.00000
    488       7.6789      0.00000
    489       7.7205      0.00000
    490       7.7259      0.00000
    491       7.7270      0.00000
    492       7.7698      0.00000
    493       7.7701      0.00000
    494       7.7994      0.00000
    495       7.8343      0.00000
    496       7.8348      0.00000
    497       7.8633      0.00000
    498       7.8742      0.00000
    499       7.9154      0.00000
    500       7.9195      0.00000
    501       7.9404      0.00000
    502       7.9700      0.00000
    503       8.0299      0.00000
    504       8.0303      0.00000
    505       8.0671      0.00000
    506       8.0982      0.00000
    507       8.1560      0.00000
    508       8.1946      0.00000
    509       8.2289      0.00000
    510       8.2821      0.00000
    511       8.2922      0.00000
    512       8.3051      0.00000
    513       8.3529      0.00000
    514       8.3533      0.00000
    515       8.3548      0.00000
    516       8.4151      0.00000
    517       8.4217      0.00000
    518       8.4247      0.00000
    519       8.4279      0.00000
    520       8.4352      0.00000
    521       8.4443      0.00000
    522       8.4591      0.00000
    523       8.4780      0.00000
    524       8.4855      0.00000
    525       8.4960      0.00000
    526       8.5413      0.00000
    527       8.5529      0.00000
    528       8.6220      0.00000
    529       8.6626      0.00000
    530       8.6775      0.00000
    531       8.6909      0.00000
    532       8.7509      0.00000
    533       8.7804      0.00000
    534       8.8104      0.00000
    535       8.8405      0.00000
    536       8.9157      0.00000
    537       9.0566      0.00000
    538       9.0828      0.00000
    539       9.1340      0.00000
    540       9.1410      0.00000
    541       9.1681      0.00000
    542       9.2007      0.00000
    543       9.2135      0.00000
    544       9.2738      0.00000
    545       9.2829      0.00000
    546       9.5955      0.00000
    547       9.6521      0.00000
    548       9.7233      0.00000
    549       9.7503      0.00000
    550       9.7545      0.00000
    551       9.7567      0.00000
    552       9.7852      0.00000
    553       9.8067      0.00000
    554       9.8336      0.00000
    555       9.8418      0.00000
    556       9.8563      0.00000
    557       9.8891      0.00000
    558       9.9034      0.00000
    559       9.9525      0.00000
    560       9.9828      0.00000
    561       9.9974      0.00000
    562      10.0309      0.00000
    563      10.0425      0.00000
    564      10.0490      0.00000
    565      10.0638      0.00000
    566      10.0778      0.00000
    567      10.0830      0.00000
    568      10.1273      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
 -4.761 -19.256   0.022   0.014  -0.002  -0.028  -0.014   0.002
-19.256   7.212   0.013   0.004  -0.002   0.003   0.002  -0.000
  0.022   0.013 -23.161   0.019  -0.001   7.554  -0.014   0.001
  0.014   0.004   0.019 -23.228   0.001  -0.014   7.600  -0.001
 -0.002  -0.002  -0.001   0.001 -23.242   0.001  -0.001   7.610
 -0.028   0.003   7.554  -0.014   0.001   6.383   0.006  -0.000
 -0.014   0.002  -0.014   7.600  -0.001   0.006   6.366   0.000
  0.002  -0.000   0.001  -0.001   7.610  -0.000   0.000   6.358
 -0.001  -0.000  -0.002  -0.000   0.017   0.001   0.000  -0.013
  0.008   0.009   0.026   0.019  -0.000  -0.011  -0.014   0.000
 -0.006  -0.009  -0.018   0.011   0.002   0.011  -0.008  -0.001
  0.001   0.001  -0.000  -0.002   0.003   0.000   0.001  -0.006
 -0.024  -0.012  -0.033  -0.011  -0.003   0.020   0.003   0.002
 -0.001  -0.000  -0.002  -0.000   0.022   0.001   0.000  -0.016
  0.010   0.011   0.032   0.024  -0.000  -0.014  -0.018   0.000
 -0.008  -0.011  -0.022   0.013   0.002   0.013  -0.010  -0.001
  0.001   0.001  -0.000  -0.002   0.004   0.000   0.002  -0.007
 -0.030  -0.014  -0.041  -0.014  -0.004   0.024   0.003   0.002
 pseudopotential strength for first ion, spin component:           2
 -4.762 -19.254   0.024   0.015  -0.002  -0.029  -0.015   0.002
-19.254   7.210   0.013   0.004  -0.002   0.003   0.002  -0.000
  0.024   0.013 -23.160   0.019  -0.001   7.554  -0.014   0.001
  0.015   0.004   0.019 -23.227   0.001  -0.014   7.600  -0.001
 -0.002  -0.002  -0.001   0.001 -23.242   0.001  -0.001   7.610
 -0.029   0.003   7.554  -0.014   0.001   6.384   0.006  -0.000
 -0.015   0.002  -0.014   7.600  -0.001   0.006   6.367   0.000
  0.002  -0.000   0.001  -0.001   7.610  -0.000   0.000   6.359
 -0.001  -0.000  -0.002  -0.000   0.017   0.001   0.000  -0.013
  0.008   0.009   0.027   0.019  -0.000  -0.012  -0.014   0.000
 -0.006  -0.008  -0.019   0.010   0.002   0.012  -0.008  -0.001
  0.001   0.001  -0.000  -0.002   0.003   0.000   0.001  -0.006
 -0.025  -0.011  -0.036  -0.012  -0.003   0.022   0.003   0.002
 -0.001  -0.000  -0.002  -0.000   0.021   0.001   0.000  -0.016
  0.010   0.011   0.033   0.024  -0.000  -0.015  -0.018   0.000
 -0.008  -0.010  -0.024   0.013   0.002   0.014  -0.010  -0.001
  0.001   0.001  -0.000  -0.002   0.004   0.000   0.002  -0.007
 -0.031  -0.014  -0.044  -0.015  -0.004   0.027   0.004   0.002
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.137   0.000   0.000   0.000  -0.001   0.000   0.000  -0.000   0.023  -0.007   0.001  -0.027   0.000  -0.020   0.007
 -0.137   1.531  -0.005  -0.001   0.001  -0.072  -0.015   0.007  -0.004   0.310  -0.165   0.030  -0.213   0.003  -0.197   0.096
  0.000  -0.005   1.962   0.000   0.000  -0.079   0.002   0.000   0.001  -0.070   0.029   0.000   0.058  -0.000   0.062  -0.024
  0.000  -0.001   0.000   1.963   0.000   0.002  -0.082   0.000   0.000  -0.006   0.008   0.000   0.056  -0.000   0.002  -0.008
  0.000   0.001   0.000   0.000   1.962   0.000   0.000  -0.083   0.005   0.000  -0.004   0.048   0.006  -0.006  -0.000   0.003
 -0.001  -0.072  -0.079   0.002   0.000   0.230   0.012  -0.000   0.002  -0.431   0.143   0.002   0.278  -0.002   0.270  -0.089
  0.000  -0.015   0.002  -0.082   0.000   0.012   0.196   0.001   0.002  -0.040  -0.003  -0.003   0.269  -0.001   0.028   0.006
  0.000   0.007   0.000   0.000  -0.083  -0.000   0.001   0.203  -0.005   0.003  -0.019   0.294   0.029   0.001  -0.002   0.013
 -0.000  -0.004   0.001   0.000   0.005   0.002   0.002  -0.005   2.860   0.017   0.005   0.303   0.046  -1.696  -0.012  -0.003
  0.023   0.310  -0.070  -0.006   0.000  -0.431  -0.040   0.003   0.017   3.974  -0.306  -0.008  -0.828  -0.012  -2.467   0.180
 -0.007  -0.165   0.029   0.008  -0.004   0.143  -0.003  -0.019   0.005  -0.306   8.710  -0.017   0.373  -0.004   0.177  -5.663
  0.001   0.030   0.000   0.000   0.048   0.002  -0.003   0.294   0.303  -0.008  -0.017   3.243   0.088  -0.193   0.005   0.011
 -0.027  -0.213   0.058   0.056   0.006   0.278   0.269   0.029   0.046  -0.828   0.373   0.088   9.904  -0.032   0.542  -0.233
  0.000   0.003  -0.000  -0.000  -0.006  -0.002  -0.001   0.001  -1.696  -0.012  -0.004  -0.193  -0.032   1.008   0.008   0.003
 -0.020  -0.197   0.062   0.002  -0.000   0.270   0.028  -0.002  -0.012  -2.467   0.177   0.005   0.542   0.008   1.555  -0.112
  0.007   0.096  -0.024  -0.008   0.003  -0.089   0.006   0.013  -0.003   0.180  -5.663   0.011  -0.233   0.003  -0.112   3.727
 -0.001  -0.021  -0.000  -0.000  -0.045  -0.001   0.001  -0.196  -0.193   0.005   0.011  -2.058  -0.061   0.124  -0.003  -0.007
  0.025   0.122  -0.048  -0.049  -0.005  -0.180  -0.189  -0.020  -0.032   0.541  -0.233  -0.061  -6.519   0.022  -0.366   0.152
 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   0.007  -0.000  -0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.016  -0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000  -0.000  -0.006   0.004  -0.000   0.009   0.000   0.004  -0.002
 -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   0.000   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  -0.000   0.002   0.000  -0.000   0.001  -0.000  -0.005  -0.000   0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.001  -0.000   0.000   0.015  -0.010   0.000  -0.023  -0.000  -0.012   0.006
 -0.000  -0.007   0.001   0.000   0.000   0.004   0.001  -0.000  -0.000  -0.010   0.007  -0.000   0.017   0.000   0.006  -0.004
 -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.002  -0.000  -0.000  -0.023   0.017  -0.000   0.034   0.000   0.013  -0.010
  0.000  -0.000  -0.000   0.000  -0.000   0.000   0.000   0.000  -0.005  -0.000   0.000  -0.001   0.000   0.005   0.000  -0.000
 -0.000  -0.006   0.001   0.000   0.000   0.004   0.001   0.000  -0.000  -0.012   0.006  -0.000   0.013   0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000  -0.000  -0.002  -0.001  -0.000   0.000   0.006  -0.004   0.000  -0.010  -0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.001   0.000   0.000   0.013  -0.009   0.000  -0.019  -0.000  -0.008   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.664  10.205
    2        2.227   6.314   1.664  10.205
    3        2.233   6.326   1.651  10.209
    4        2.231   6.321   1.623  10.176
    5        2.230   6.320   1.620  10.170
    6        2.233   6.325   1.651  10.209
    7        2.230   6.320   1.620  10.170
    8        2.231   6.321   1.623  10.176
    9        2.237   6.331   1.678  10.246
   10        2.237   6.331   1.678  10.246
   11        2.235   6.331   1.630  10.197
   12        2.230   6.318   1.619  10.167
   13        2.230   6.320   1.622  10.172
   14        2.229   6.318   1.617  10.164
   15        2.230   6.320   1.622  10.172
   16        2.230   6.318   1.619  10.167
   17        2.229   6.318   1.617  10.164
   18        2.229   6.315   1.614  10.159
   19        2.229   6.316   1.616  10.162
   20        2.229   6.318   1.615  10.162
   21        2.230   6.320   1.620  10.170
   22        2.230   6.320   1.620  10.170
   23        2.229   6.318   1.617  10.164
   24        2.229   6.316   1.616  10.162
   25        2.229   6.315   1.614  10.159
   26        2.229   6.318   1.615  10.162
   27        2.237   6.331   1.651  10.219
   28        2.229   6.318   1.615  10.161
   29        2.228   6.316   1.612  10.156
   30        2.233   6.326   1.625  10.184
   31        2.230   6.319   1.617  10.166
   32        2.230   6.319   1.617  10.166
   33        2.237   6.331   1.651  10.219
   34        2.228   6.316   1.612  10.156
   35        2.229   6.318   1.615  10.161
   36        1.603   3.306   0.000   4.909
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.153
   39        1.577   3.555   0.000   5.132
   40        1.576   3.550   0.000   5.125
   41        1.576   3.550   0.000   5.125
   42        1.577   3.555   0.000   5.132
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.125
   45        1.598   3.477   0.000   5.074
   46        1.598   3.477   0.000   5.075
   47        1.574   3.533   0.000   5.107
   48        1.576   3.537   0.000   5.113
   49        1.577   3.545   0.000   5.122
   50        1.577   3.555   0.000   5.132
   51        1.577   3.545   0.000   5.122
   52        1.576   3.537   0.000   5.113
   53        1.577   3.555   0.000   5.132
   54        1.602   3.290   0.000   4.893
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.579   3.562   0.000   5.141
   58        1.576   3.549   0.000   5.125
   59        1.576   3.549   0.000   5.126
   60        1.579   3.562   0.000   5.141
   61        1.576   3.549   0.000   5.126
   62        1.576   3.549   0.000   5.125
   63        1.611   3.286   0.000   4.897
   64        1.577   3.557   0.000   5.134
   65        1.576   3.550   0.000   5.127
   66        1.576   3.559   0.000   5.135
   67        1.576   3.547   0.000   5.123
   68        1.576   3.547   0.000   5.123
   69        1.611   3.286   0.000   4.898
   70        1.576   3.550   0.000   5.127
   71        1.577   3.557   0.000   5.134
   72        1.576   3.542   0.000   5.118
   73        1.576   3.545   0.000   5.122
   74        1.576   3.551   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.552   0.000   5.129
   78        1.576   3.545   0.000   5.122
   79        1.576   3.542   0.000   5.118
   80        1.576   3.551   0.000   5.127
   81        1.576   3.540   0.000   5.115
   82        1.576   3.551   0.000   5.127
   83        1.576   3.550   0.000   5.127
   84        1.576   3.551   0.000   5.127
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.576   3.539   0.000   5.115
   88        1.576   3.550   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.575   3.547   0.000   5.123
   91        1.576   3.550   0.000   5.126
   92        1.576   3.552   0.000   5.128
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.576   3.550   0.000   5.126
   96        1.576   3.550   0.000   5.126
   97        1.575   3.547   0.000   5.123
   98        1.576   3.552   0.000   5.128
   99        1.575   3.531   0.000   5.106
  100        1.575   3.531   0.000   5.106
  101        1.576   3.550   0.000   5.126
  102        1.576   3.551   0.000   5.128
  103        1.577   3.552   0.000   5.128
  104        1.576   3.550   0.000   5.126
  105        1.577   3.552   0.000   5.128
  106        1.576   3.551   0.000   5.128
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.734 475.619  56.985 724.339



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.001   0.004
    2        0.001   0.002   0.001   0.004
    3       -0.002  -0.003  -0.042  -0.046
    4       -0.000  -0.000  -0.003  -0.003
    5       -0.000  -0.000  -0.003  -0.003
    6       -0.002  -0.003  -0.042  -0.046
    7       -0.000  -0.000  -0.003  -0.003
    8       -0.000  -0.000  -0.003  -0.003
    9       -0.001  -0.003  -0.027  -0.031
   10       -0.001  -0.003  -0.027  -0.031
   11       -0.000   0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.000  -0.000  -0.002  -0.002
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.002  -0.002
   16       -0.000  -0.000  -0.002  -0.002
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.001  -0.003  -0.003
   19       -0.000   0.001  -0.003  -0.003
   20       -0.000  -0.000  -0.000  -0.000
   21       -0.000   0.000  -0.001  -0.000
   22       -0.000   0.000  -0.001  -0.000
   23       -0.000  -0.000  -0.000  -0.000
   24       -0.000   0.001  -0.003  -0.003
   25       -0.000   0.001  -0.003  -0.003
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.043  -0.050
   28        0.000   0.000  -0.002  -0.001
   29        0.000   0.000  -0.002  -0.001
   30       -0.000  -0.000  -0.002  -0.003
   31       -0.000  -0.000  -0.001  -0.001
   32       -0.000  -0.000  -0.001  -0.001
   33       -0.003  -0.004  -0.043  -0.050
   34        0.000   0.000  -0.002  -0.001
   35        0.000   0.000  -0.002  -0.001
   36        0.013   0.718   0.000   0.732
   37       -0.000   0.000   0.000   0.000
   38       -0.000   0.000   0.000   0.000
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.002
   41        0.000   0.002   0.000   0.002
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.002   0.000   0.002
   44        0.000   0.002   0.000   0.002
   45        0.004   0.067   0.000   0.071
   46        0.004   0.067   0.000   0.071
   47        0.000   0.002   0.000   0.002
   48        0.002   0.048   0.000   0.050
   49        0.001   0.045   0.000   0.046
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.045   0.000   0.046
   52        0.002   0.048   0.000   0.050
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.744   0.000   0.758
   55        0.000   0.001   0.000   0.001
   56        0.000   0.001   0.000   0.001
   57        0.000   0.020   0.000   0.020
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.020   0.000   0.020
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.703   0.000   0.716
   64        0.000   0.003   0.000   0.003
   65        0.000   0.003   0.000   0.003
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.005   0.000   0.006
   68        0.000   0.005   0.000   0.006
   69        0.013   0.703   0.000   0.715
   70        0.000   0.003   0.000   0.003
   71        0.000   0.003   0.000   0.003
   72        0.000   0.016   0.000   0.017
   73        0.000   0.016   0.000   0.016
   74        0.000   0.001   0.000   0.001
   75        0.000   0.002   0.000   0.002
   76        0.000   0.002   0.000   0.002
   77        0.000   0.000   0.000   0.000
   78        0.000   0.016   0.000   0.016
   79        0.000   0.016   0.000   0.017
   80        0.000   0.001   0.000   0.001
   81        0.001   0.021   0.000   0.022
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.021   0.000   0.022
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.005   0.000   0.005
   91        0.000   0.004   0.000   0.005
   92        0.000   0.001   0.000   0.001
   93        0.000   0.002   0.000   0.002
   94        0.000   0.002   0.000   0.002
   95        0.000   0.000   0.000   0.000
   96        0.000   0.005   0.000   0.005
   97        0.000   0.005   0.000   0.005
   98        0.000   0.001   0.000   0.001
   99        0.001   0.021   0.000   0.022
  100        0.001   0.021   0.000   0.022
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104       -0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107       -0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.061   3.439  -0.266   3.234
 
    CHARGE:  cpu time    0.1240: real time    0.1273
    FORLOC:  cpu time    0.0350: real time    0.0351
    FORHF :  cpu time  118.4219: real time  122.3789
    FORNL :  cpu time    0.7844: real time    0.8296
    STRESS:  cpu time    2.5703: real time    2.6439
    FORCOR:  cpu time    0.3489: real time    0.3509
    FORHAR:  cpu time    0.0471: real time    0.0471
    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  -21789.72759-21622.04220-14543.87266   -26.02730     0.61183     0.60591
  Hartree  7084.96922  7151.48851 11789.82187   -17.76922     0.33255     0.34511
  E(xc)   -3309.19002 -3309.38455 -3307.98922    -0.00605     0.00035     0.00064
  Local     382.87205   181.78692-11458.37272    42.79756    -0.91522    -0.94998
  n-local -1024.51180 -1020.40976 -1019.91900    -0.10557     0.00043    -0.00230
  augment  2313.81575  2310.71444  2305.28741     0.04984     0.00004     0.00398
  Kinetic 15843.44036 15812.17245 15743.18983     1.32997    -0.01471     0.01547
  Fock    -2677.79218 -2678.52506 -2679.48954     0.05150    -0.02634    -0.02759
  -------------------------------------------------------------------------------------
  Total      -6.88098    -4.95603    -2.10079     0.32072    -0.01106    -0.00875
  in kB      -8.97891    -6.46707    -2.74130     0.41851    -0.01444    -0.01142
  external pressure =       -6.06 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
 -----------------------------------------------------------------------------------------------
   0.681E+01 0.716E+02 -.415E+02   -.697E+01 -.709E+02 0.419E+02   0.130E+00 -.194E+01 -.675E+00   -.263E-02 -.925E-02 -.652E-02
   -.685E+01 -.720E+02 -.413E+02   0.701E+01 0.712E+02 0.416E+02   -.129E+00 0.193E+01 -.666E+00   0.259E-02 0.898E-02 -.639E-02
   0.115E+03 0.708E+01 -.850E+01   -.113E+03 -.731E+01 0.750E+01   -.238E+00 0.198E+00 -.254E+00   -.160E-01 0.155E-02 -.414E-02
   0.200E+02 0.372E+02 0.330E+01   -.199E+02 -.368E+02 -.316E+01   -.264E+00 0.181E+00 0.101E+00   -.177E-01 0.128E-02 -.388E-02
   0.236E+02 -.411E+02 0.341E+01   -.237E+02 0.410E+02 -.326E+01   -.245E+00 -.207E+00 0.980E-01   -.201E-01 -.403E-05 -.395E-02
   -.114E+03 -.705E+01 -.837E+01   0.113E+03 0.728E+01 0.736E+01   0.256E+00 -.195E+00 -.253E+00   0.161E-01 -.188E-02 -.413E-02
   -.235E+02 0.410E+02 0.340E+01   0.236E+02 -.409E+02 -.325E+01   0.248E+00 0.204E+00 0.968E-01   0.201E-01 -.571E-04 -.400E-02
   -.200E+02 -.372E+02 0.327E+01   0.199E+02 0.368E+02 -.312E+01   0.264E+00 -.181E+00 0.100E+00   0.176E-01 -.119E-02 -.388E-02
   -.495E+01 -.186E+03 -.577E+02   0.498E+01 0.186E+03 0.580E+02   -.666E-01 -.109E+01 0.234E+01   0.217E-02 0.110E-01 -.114E-01
   0.496E+01 0.186E+03 -.572E+02   -.499E+01 -.186E+03 0.575E+02   0.668E-01 0.109E+01 0.235E+01   -.221E-02 -.109E-01 -.111E-01
   -.767E-02 -.116E+00 -.293E+01   0.798E-02 0.122E+00 0.404E+01   -.154E-03 -.223E-02 0.481E+00   0.180E-04 -.973E-04 -.549E-02
   0.428E+02 -.299E+02 -.343E+02   -.432E+02 0.296E+02 0.338E+02   -.189E+00 -.128E-01 -.170E+00   -.257E-01 0.271E-02 -.108E-01
   0.409E+02 0.298E+02 -.315E+02   -.411E+02 -.295E+02 0.308E+02   -.148E+00 -.756E-02 -.193E+00   -.240E-01 -.379E-02 -.113E-01
   0.112E+02 -.109E+01 -.781E+01   -.112E+02 0.111E+01 0.754E+01   -.750E-01 0.226E-02 -.261E-01   -.175E-01 0.146E-02 -.588E-02
   -.409E+02 -.298E+02 -.314E+02   0.411E+02 0.295E+02 0.307E+02   0.148E+00 0.780E-02 -.192E+00   0.240E-01 0.385E-02 -.112E-01
   -.428E+02 0.299E+02 -.343E+02   0.431E+02 -.296E+02 0.338E+02   0.191E+00 0.128E-01 -.170E+00   0.258E-01 -.272E-02 -.109E-01
   -.112E+02 0.106E+01 -.778E+01   0.112E+02 -.107E+01 0.751E+01   0.750E-01 -.265E-02 -.259E-01   0.175E-01 -.152E-02 -.588E-02
   0.435E+02 -.406E+02 0.452E+01   -.446E+02 0.409E+02 -.412E+01   -.743E-01 -.157E+00 0.162E+00   -.252E-01 0.124E-01 0.522E-02
   0.436E+02 0.407E+02 0.439E+01   -.447E+02 -.410E+02 -.397E+01   -.123E+00 0.135E+00 0.168E+00   -.253E-01 -.132E-01 0.458E-02
   0.123E+02 -.104E+01 0.554E+01   -.125E+02 0.107E+01 -.544E+01   -.901E-01 -.123E-02 0.535E-01   -.162E-01 0.802E-03 0.272E-02
   0.104E+01 -.130E+02 0.758E+00   -.107E+01 0.130E+02 -.640E+00   0.825E-03 -.710E-01 0.762E-01   -.789E-03 0.219E-02 0.626E-02
   -.100E+01 0.130E+02 0.778E+00   0.104E+01 -.130E+02 -.660E+00   -.423E-03 0.712E-01 0.765E-01   0.827E-03 -.217E-02 0.627E-02
   0.430E-02 -.998E-02 0.181E+01   -.414E-02 0.103E-01 -.172E+01   0.437E-02 -.438E-02 0.626E-01   -.149E-04 -.313E-04 0.473E-02
   -.436E+02 -.406E+02 0.433E+01   0.448E+02 0.410E+02 -.390E+01   0.117E+00 -.134E+00 0.162E+00   0.252E-01 0.133E-01 0.451E-02
   -.435E+02 0.406E+02 0.453E+01   0.446E+02 -.409E+02 -.414E+01   0.769E-01 0.153E+00 0.159E+00   0.252E-01 -.125E-01 0.526E-02
   -.123E+02 0.980E+00 0.551E+01   0.125E+02 -.101E+01 -.541E+01   0.901E-01 0.628E-03 0.532E-01   0.162E-01 -.910E-03 0.270E-02
   0.163E+03 0.422E+01 0.143E+03   -.163E+03 -.431E+01 -.141E+03   0.988E+00 0.720E-01 -.721E-01   -.255E-01 0.881E-03 0.170E-01
   0.311E+02 0.522E+02 0.195E+02   -.311E+02 -.521E+02 -.192E+02   -.131E+00 0.108E+00 -.933E-01   -.202E-01 -.586E-02 0.932E-02
   0.312E+02 -.543E+02 0.217E+02   -.312E+02 0.543E+02 -.216E+02   -.109E+00 -.101E+00 -.109E+00   -.191E-01 0.641E-02 0.807E-02
   0.953E-01 0.843E-02 0.168E+02   -.102E+00 -.842E-02 -.163E+02   0.145E-02 0.940E-04 0.564E-01   0.178E-04 0.245E-04 0.488E-02
   -.104E+01 0.191E+02 0.679E+01   0.105E+01 -.191E+02 -.685E+01   0.861E-02 0.744E-01 -.435E-01   0.137E-02 0.433E-03 0.565E-02
   0.107E+01 -.191E+02 0.680E+01   -.108E+01 0.191E+02 -.686E+01   -.840E-02 -.745E-01 -.434E-01   -.137E-02 -.448E-03 0.563E-02
   -.164E+03 -.423E+01 0.143E+03   0.164E+03 0.432E+01 -.140E+03   -.989E+00 -.683E-01 -.778E-01   0.255E-01 -.103E-02 0.169E-01
   -.312E+02 0.542E+02 0.217E+02   0.312E+02 -.543E+02 -.215E+02   0.110E+00 0.102E+00 -.115E+00   0.191E-01 -.650E-02 0.807E-02
   -.311E+02 -.522E+02 0.196E+02   0.311E+02 0.521E+02 -.193E+02   0.131E+00 -.107E+00 -.928E-01   0.202E-01 0.590E-02 0.932E-02
   -.659E-02 -.142E-02 -.107E+03   0.106E-01 -.304E-02 0.109E+03   -.394E-02 0.509E-02 -.174E+01   0.545E-04 0.135E-03 -.138E-01
   0.396E+01 0.139E+02 0.903E+02   -.433E+01 -.117E+02 -.978E+02   0.352E+00 -.154E+01 0.642E+01   -.554E-03 -.897E-02 -.211E-02
   -.398E+01 -.138E+02 0.903E+02   0.436E+01 0.116E+02 -.977E+02   -.356E+00 0.154E+01 0.641E+01   0.568E-03 0.886E-02 -.221E-02
   0.374E+02 0.267E+01 0.874E+02   -.374E+02 -.284E+01 -.955E+02   0.988E-01 0.192E+00 0.722E+01   -.133E-01 -.982E-03 -.712E-02
   0.818E+01 0.136E+02 0.927E+02   -.795E+01 -.135E+02 -.100E+03   -.181E+00 -.899E-01 0.639E+01   -.103E-01 -.574E-03 -.436E-02
   0.892E+01 -.151E+02 0.919E+02   -.871E+01 0.151E+02 -.991E+02   -.148E+00 0.376E-01 0.638E+01   -.114E-01 0.114E-02 -.434E-02
   -.373E+02 -.269E+01 0.874E+02   0.373E+02 0.285E+01 -.955E+02   -.893E-01 -.191E+00 0.722E+01   0.133E-01 0.102E-02 -.714E-02
   -.889E+01 0.151E+02 0.919E+02   0.868E+01 -.151E+02 -.992E+02   0.151E+00 -.388E-01 0.638E+01   0.114E-01 -.117E-02 -.434E-02
   -.819E+01 -.136E+02 0.927E+02   0.796E+01 0.135E+02 -.100E+03   0.180E+00 0.908E-01 0.640E+01   0.103E-01 0.571E-03 -.434E-02
   -.191E+01 -.300E+03 -.198E+03   0.183E+01 0.318E+03 0.213E+03   0.587E-01 -.165E+02 -.130E+02   0.589E-02 0.618E-02 0.549E-03
   0.186E+01 0.300E+03 -.198E+03   -.177E+01 -.319E+03 0.213E+03   -.699E-01 0.165E+02 -.130E+02   -.591E-02 -.630E-02 0.506E-03
   -.131E-01 0.174E+00 -.131E+03   0.146E-01 -.190E+00 0.140E+03   -.149E-02 0.108E-01 -.815E+01   0.147E-04 -.775E-04 -.211E-03
   0.410E+02 -.145E+02 -.103E+03   -.406E+02 0.137E+02 0.111E+03   -.501E+00 0.899E+00 -.619E+01   -.961E-02 -.288E-02 -.663E-02
   0.376E+02 0.996E+01 -.101E+03   -.372E+02 -.860E+01 0.108E+03   -.596E+00 -.137E+01 -.586E+01   -.910E-02 0.116E-02 -.622E-02
   0.705E+01 -.103E+01 -.992E+02   -.688E+01 0.106E+01 0.106E+03   -.147E+00 -.441E-01 -.603E+01   -.896E-02 0.823E-03 -.262E-02
   -.375E+02 -.100E+02 -.101E+03   0.371E+02 0.867E+01 0.108E+03   0.605E+00 0.137E+01 -.586E+01   0.916E-02 -.112E-02 -.615E-02
   -.408E+02 0.146E+02 -.103E+03   0.405E+02 -.138E+02 0.111E+03   0.516E+00 -.898E+00 -.619E+01   0.968E-02 0.292E-02 -.670E-02
   -.704E+01 0.105E+01 -.992E+02   0.686E+01 -.108E+01 0.106E+03   0.148E+00 0.439E-01 -.603E+01   0.894E-02 -.844E-03 -.263E-02
   0.324E-02 0.372E-02 0.128E+03   -.317E-02 -.481E-02 -.130E+03   -.832E-03 0.111E-02 0.214E+01   -.352E-04 0.479E-04 0.124E-01
   0.247E+01 0.336E+02 -.755E+02   -.261E+01 -.332E+02 0.824E+02   0.164E+00 -.457E+00 -.619E+01   -.101E-02 -.435E-02 0.249E-02
   -.246E+01 -.337E+02 -.755E+02   0.260E+01 0.332E+02 0.825E+02   -.165E+00 0.448E+00 -.619E+01   0.992E-03 0.432E-02 0.251E-02
   0.203E+02 0.410E+01 -.683E+02   -.179E+02 -.451E+01 0.741E+02   -.183E+01 0.396E+00 -.531E+01   -.117E-01 0.110E-02 0.492E-02
   0.160E+02 0.150E+02 -.978E+02   -.163E+02 -.152E+02 0.105E+03   0.237E+00 0.140E+00 -.655E+01   -.859E-02 0.478E-03 0.237E-02
   0.174E+02 -.158E+02 -.970E+02   -.177E+02 0.160E+02 0.104E+03   0.277E+00 -.190E+00 -.653E+01   -.923E-02 0.109E-03 0.233E-02
   -.203E+02 -.409E+01 -.684E+02   0.179E+02 0.450E+01 0.742E+02   0.184E+01 -.393E+00 -.532E+01   0.117E-01 -.126E-02 0.493E-02
   -.174E+02 0.158E+02 -.970E+02   0.177E+02 -.160E+02 0.104E+03   -.275E+00 0.187E+00 -.653E+01   0.925E-02 -.117E-03 0.234E-02
   -.160E+02 -.150E+02 -.977E+02   0.163E+02 0.152E+02 0.105E+03   -.236E+00 -.138E+00 -.654E+01   0.859E-02 -.458E-03 0.236E-02
   0.260E+03 0.271E+01 0.149E+03   -.279E+03 -.312E+01 -.164E+03   0.165E+02 0.346E+00 0.118E+02   -.976E-02 -.123E-01 0.787E-02
   0.336E+02 0.296E+02 0.984E+02   -.345E+02 -.290E+02 -.106E+03   0.601E+00 -.561E+00 0.625E+01   -.103E-01 -.152E-02 -.147E-02
   0.372E+02 -.335E+02 0.101E+03   -.385E+02 0.330E+02 -.108E+03   0.992E+00 0.399E+00 0.656E+01   -.943E-02 0.242E-02 -.231E-02
   -.191E+00 0.991E-02 0.102E+03   0.209E+00 -.108E-01 -.108E+03   -.111E-01 0.880E-03 0.547E+01   -.374E-05 -.143E-04 -.113E-02
   -.122E+01 0.143E+02 0.104E+03   0.127E+01 -.144E+02 -.112E+03   -.558E-01 0.732E-01 0.648E+01   0.708E-03 0.205E-02 0.634E-04
   0.120E+01 -.143E+02 0.104E+03   -.124E+01 0.145E+02 -.112E+03   0.560E-01 -.745E-01 0.648E+01   -.710E-03 -.203E-02 0.623E-04
   -.260E+03 -.264E+01 0.149E+03   0.279E+03 0.308E+01 -.164E+03   -.165E+02 -.371E+00 0.118E+02   0.954E-02 0.136E-01 0.804E-02
   -.373E+02 0.334E+02 0.101E+03   0.386E+02 -.329E+02 -.108E+03   -.992E+00 -.414E+00 0.656E+01   0.948E-02 -.252E-02 -.232E-02
   -.336E+02 -.297E+02 0.984E+02   0.344E+02 0.291E+02 -.106E+03   -.603E+00 0.553E+00 0.625E+01   0.102E-01 0.152E-02 -.144E-02
   0.403E+02 -.252E+02 0.130E+03   -.411E+02 0.248E+02 -.137E+03   0.858E+00 0.203E+00 0.548E+01   -.134E-01 0.254E-02 0.835E-02
   0.404E+02 0.239E+02 0.129E+03   -.413E+02 -.233E+02 -.135E+03   0.904E+00 -.419E+00 0.539E+01   -.134E-01 -.334E-02 0.856E-02
   0.733E+01 -.156E+01 0.106E+03   -.715E+01 0.165E+01 -.113E+03   -.136E+00 -.781E-01 0.604E+01   -.924E-02 0.533E-03 0.406E-02
   0.105E+00 -.156E+01 0.106E+03   -.115E+00 0.109E+01 -.113E+03   0.206E-01 0.439E+00 0.618E+01   -.736E-03 -.183E-03 0.578E-02
   -.573E-01 0.155E+01 0.106E+03   0.629E-01 -.108E+01 -.113E+03   -.157E-01 -.440E+00 0.618E+01   0.744E-03 0.189E-03 0.580E-02
   0.489E-02 0.384E-02 0.101E+03   -.548E-02 -.416E-02 -.108E+03   0.617E-03 0.682E-04 0.615E+01   -.786E-05 -.101E-04 0.341E-02
   -.404E+02 -.240E+02 0.129E+03   0.413E+02 0.234E+02 -.135E+03   -.910E+00 0.420E+00 0.539E+01   0.133E-01 0.337E-02 0.849E-02
   -.403E+02 0.253E+02 0.130E+03   0.412E+02 -.249E+02 -.137E+03   -.858E+00 -.202E+00 0.547E+01   0.134E-01 -.251E-02 0.839E-02
   -.734E+01 0.159E+01 0.106E+03   0.716E+01 -.167E+01 -.113E+03   0.135E+00 0.775E-01 0.604E+01   0.925E-02 -.593E-03 0.407E-02
   0.346E+02 0.166E+01 -.901E+02   -.357E+02 -.178E+01 0.972E+02   0.106E+01 0.127E+00 -.641E+01   -.142E-01 -.560E-03 0.921E-02
   0.940E+01 0.151E+02 -.931E+02   -.933E+01 -.149E+02 0.100E+03   -.253E-01 -.971E-01 -.629E+01   -.113E-01 -.410E-02 0.434E-02
   0.924E+01 -.155E+02 -.919E+02   -.918E+01 0.153E+02 0.989E+02   -.224E-01 0.107E+00 -.619E+01   -.108E-01 0.445E-02 0.443E-02
   0.173E-01 -.134E-01 -.102E+03   -.190E-01 0.143E-01 0.110E+03   0.172E-02 -.390E-03 -.658E+01   0.105E-04 0.200E-04 0.364E-02
   -.331E+00 0.513E+01 -.978E+02   0.334E+00 -.499E+01 0.105E+03   -.383E-02 -.989E-01 -.629E+01   0.515E-03 -.879E-03 0.282E-02
   0.344E+00 -.512E+01 -.978E+02   -.348E+00 0.497E+01 0.105E+03   0.505E-02 0.993E-01 -.629E+01   -.518E-03 0.859E-03 0.282E-02
   -.346E+02 -.174E+01 -.899E+02   0.357E+02 0.186E+01 0.971E+02   -.106E+01 -.128E+00 -.640E+01   0.142E-01 0.616E-03 0.923E-02
   -.924E+01 0.156E+02 -.919E+02   0.917E+01 -.154E+02 0.989E+02   0.232E-01 -.104E+00 -.619E+01   0.108E-01 -.449E-02 0.442E-02
   -.942E+01 -.151E+02 -.932E+02   0.935E+01 0.149E+02 0.100E+03   0.234E-01 0.969E-01 -.629E+01   0.112E-01 0.409E-02 0.432E-02
   0.500E+02 -.417E+02 -.127E+03   -.518E+02 0.426E+02 0.134E+03   0.163E+01 -.870E+00 -.567E+01   -.125E-01 0.497E-02 -.356E-02
   0.490E+02 0.420E+02 -.125E+03   -.506E+02 -.429E+02 0.131E+03   0.145E+01 0.918E+00 -.560E+01   -.131E-01 -.547E-02 -.484E-02
   0.110E+02 -.142E+00 -.104E+03   -.115E+02 0.147E+00 0.111E+03   0.452E+00 -.138E-01 -.627E+01   -.862E-02 0.769E-03 -.152E-02
   0.163E+01 -.762E+01 -.111E+03   -.171E+01 0.754E+01 0.118E+03   0.790E-01 0.908E-01 -.657E+01   -.527E-03 0.392E-03 -.490E-02
   -.165E+01 0.763E+01 -.111E+03   0.174E+01 -.754E+01 0.118E+03   -.780E-01 -.901E-01 -.657E+01   0.551E-03 -.382E-03 -.492E-02
   -.273E-02 -.666E-02 -.104E+03   0.276E-02 0.746E-02 0.112E+03   0.328E-03 -.808E-03 -.642E+01   0.385E-05 -.935E-05 -.248E-02
   -.489E+02 -.419E+02 -.125E+03   0.505E+02 0.429E+02 0.131E+03   -.145E+01 -.913E+00 -.560E+01   0.131E-01 0.554E-02 -.490E-02
   -.501E+02 0.417E+02 -.127E+03   0.519E+02 -.426E+02 0.134E+03   -.164E+01 0.869E+00 -.566E+01   0.126E-01 -.499E-02 -.354E-02
   -.109E+02 0.847E-01 -.104E+03   0.114E+02 -.844E-01 0.111E+03   -.452E+00 0.849E-02 -.627E+01   0.861E-02 -.814E-03 -.153E-02
   -.165E+01 -.349E+02 0.642E+02   0.176E+01 0.358E+02 -.683E+02   -.116E+00 -.847E+00 0.358E+01   0.640E-03 0.701E-02 0.586E-03
   0.172E+01 0.349E+02 0.641E+02   -.183E+01 -.358E+02 -.682E+02   0.116E+00 0.849E+00 0.358E+01   -.672E-03 -.699E-02 0.606E-03
   -.142E-02 -.261E-01 0.959E+02   0.187E-02 0.287E-01 -.102E+03   -.594E-03 -.242E-02 0.557E+01   -.390E-05 -.324E-04 0.167E-02
   0.185E+02 -.115E+02 0.100E+03   -.188E+02 0.116E+02 -.108E+03   0.321E+00 -.434E-01 0.673E+01   -.125E-01 0.270E-02 0.801E-03
   0.182E+02 0.117E+02 0.102E+03   -.185E+02 -.118E+02 -.109E+03   0.340E+00 0.458E-01 0.683E+01   -.122E-01 -.319E-02 0.674E-03
   0.820E+01 -.341E+00 0.101E+03   -.840E+01 0.345E+00 -.109E+03   0.190E+00 -.445E-02 0.648E+01   -.843E-02 0.533E-03 0.754E-03
   -.182E+02 -.117E+02 0.102E+03   0.185E+02 0.118E+02 -.109E+03   -.339E+00 -.437E-01 0.682E+01   0.122E-01 0.322E-02 0.662E-03
   -.186E+02 0.115E+02 0.100E+03   0.188E+02 -.116E+02 -.108E+03   -.322E+00 0.434E-01 0.673E+01   0.126E-01 -.271E-02 0.814E-03
   -.822E+01 0.319E+00 0.101E+03   0.842E+01 -.320E+00 -.109E+03   -.192E+00 0.209E-02 0.648E+01   0.843E-02 -.566E-03 0.759E-03
 -----------------------------------------------------------------------------------------------
   0.156E-01 0.135E-01 0.946E+01   -.409E-13 -.924E-13 0.115E-11   0.144E-01 -.364E-01 -.167E+01   0.195E-04 0.122E-03 0.476E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01326      5.59445      2.38826        -0.211721      0.636838      0.140035
     -0.01334      9.50013      2.38841         0.216238     -0.609476      0.134611
      3.79005      1.90210      2.36557         1.173260     -0.244758     -0.407759
      3.76502      5.67112      2.39791         0.247862      0.179083      0.080279
      3.76499      9.42352      2.39787         0.072687      0.019987      0.081238
      7.53212      1.87175      2.36565        -1.186176      0.240080     -0.412799
      7.55655      5.67163      2.39786        -0.078236     -0.014884      0.080940
      7.55639      9.42418      2.39786        -0.245481     -0.182575      0.081646
     -0.00534     -0.07246      0.12193         0.062899      0.456908     -0.896224
      0.00529      3.84628      0.12249        -0.060283     -0.461185     -0.926161
     -0.00001      7.54755      0.01848         0.000269      0.007146      0.191029
      3.76346      0.00092     -0.00707        -0.079711     -0.186439     -0.225334
      3.76483      3.77313     -0.01016         0.019629      0.186237     -0.364397
      3.77095      7.54802     -0.00076         0.019969      0.009000     -0.152540
      7.55659      0.00071     -0.01011        -0.018624     -0.189169     -0.368453
      7.55805      3.77289     -0.00705         0.074558      0.186980     -0.229700
      7.55048      7.54720     -0.00073        -0.020340     -0.006698     -0.153605
      1.88129     -0.00903      7.19494        -0.696339      0.258848      0.056635
      1.87997      3.78182      7.19506        -0.733400     -0.273661      0.078157
      1.88221      7.54765      7.18693        -0.097963      0.023589      0.019563
      5.66076     -0.00306      7.18754        -0.025246     -0.018013      0.067950
      5.66071      3.77689      7.18756         0.022665      0.017532      0.067386
      5.66073      7.54761      7.18643         0.003436     -0.003087      0.037915
      9.44135     -0.00787      7.19489         0.731537      0.271424      0.078953
      9.44020      3.78280      7.19496         0.698891     -0.263434      0.053719
      9.43926      7.54750      7.18691         0.097451     -0.019610      0.020322
      1.96475      1.89286      4.77389        -0.515960     -0.103159      1.898339
      1.87704      5.66572      4.78562         0.137721     -0.076899      0.280612
      1.87699      9.43081      4.78241         0.139858      0.169307      0.182244
      5.66078      1.88692      4.79592        -0.007033     -0.000237      0.450212
      5.66114      5.66479      4.78814         0.011580     -0.045481     -0.003113
      5.66032      9.43046      4.78815        -0.013818      0.045727     -0.003303
      9.35659      1.88096      4.77332         0.522106      0.102525      1.917321
      9.44446      5.66440      4.78238        -0.140260     -0.164404      0.182118
      9.44433      9.42952      4.78572        -0.134606      0.076397      0.278027
      0.00006      1.88686      0.33167        -0.000519      0.001611     -0.497758
     -0.00627      5.67940      0.39204         0.032409      0.419331     -0.102626
      0.00631      9.41612      0.39217        -0.033137     -0.428012     -0.105577
      3.77790      1.88785      0.40977         0.063094      0.052534      0.117304
      3.77491      5.65739      0.41404         0.013781     -0.031056      0.085999
      3.77518      9.43783      0.41410         0.026206      0.013962      0.078003
      7.54353      1.88592      0.40975        -0.061745     -0.050268      0.120487
      7.54625      5.65746      0.41409        -0.025716     -0.015966      0.078378
      7.54653      9.43787      0.41402        -0.014099      0.031196      0.086067
     -0.01693     -0.05422      1.93320        -0.007230      0.022566      0.329546
      0.01702      3.82842      1.93285         0.004886     -0.035054      0.343210
     -0.00000      7.54773      1.95533        -0.000296     -0.003952     -0.081964
      3.75984      0.01319      1.99506        -0.249435      0.263998      0.131334
      3.76455      3.76562      1.99183        -0.262022     -0.209787      0.185335
      3.77477      7.54723      1.98192        -0.003286     -0.023493      0.039808
      7.55680      0.00808      1.99177         0.262585      0.216111      0.187806
      7.56149      3.76071      1.99501         0.251401     -0.268300      0.133907
      7.54666      7.54805      1.98192         0.003246      0.021598      0.040092
      0.00005      1.88687      4.45047        -0.001085      0.000243      0.381799
      0.00105      5.66320      4.39286         0.043735     -0.057911     -0.161538
     -0.00102      9.43206      4.39282        -0.046145      0.056113     -0.158689
      3.77487      1.87984      4.38383         0.308986      0.042426     -0.271031
      3.77666      5.65906      4.37797        -0.015112     -0.001138     -0.002458
      3.77675      9.43593      4.37792        -0.002582     -0.014091      0.004586
      7.54635      1.89399      4.38393        -0.303108     -0.041354     -0.273224
      7.54465      5.65932      4.37793         0.004477      0.013561      0.003857
      7.54478      9.43619      4.37796         0.014946      0.001379     -0.002636
      1.89047      1.89964      2.80385        -0.378314     -0.032900     -0.907029
      1.90679      5.66044      2.81126        -0.200521     -0.034025     -0.034013
      1.90225      9.43916      2.80851        -0.213313      0.023649      0.012393
      5.66065      1.88691      2.82895         0.006014      0.000076     -0.171152
      5.66037      5.65770      2.80737        -0.020513     -0.053159     -0.059214
      5.66104      9.43755      2.80737         0.022749      0.052729     -0.058933
      9.43069      1.87405      2.80422         0.384121      0.035009     -0.914221
      9.41909      5.65619      2.80859         0.217413     -0.025569      0.009640
      9.41473      9.43487      2.81121         0.193642      0.033022     -0.032076
      1.88712      0.01609      5.19275         0.117703     -0.173694     -0.262707
      1.88739      3.75986      5.19367         0.134331      0.175525     -0.284471
      1.88879      7.54735      5.20237         0.013449     -0.005243     -0.079061
      5.66185      0.00575      5.20074         0.012607      0.034055     -0.063170
      5.65957      3.76806      5.20074        -0.011916     -0.033710     -0.062937
      5.66072      7.54763      5.20239         0.000034     -0.000265     -0.022931
      9.43407      0.01389      5.19373        -0.135746     -0.169902     -0.286883
      9.43430      3.75777      5.19278        -0.118128      0.169698     -0.265394
      9.43265      7.54792      5.20237        -0.013766      0.003237     -0.079697
      1.87193      1.88754      6.76048         0.139219      0.023017     -0.200496
      1.88736      5.65866      6.77123         0.033487      0.061379     -0.102389
      1.88723      9.43659      6.77147         0.030227     -0.072512     -0.098887
      5.66071      1.88689      6.76986         0.000200      0.000496     -0.021227
      5.66073      5.65849      6.77134        -0.001231      0.032355     -0.013883
      5.66071      9.43678      6.77134         0.001250     -0.032821     -0.013944
      9.44951      1.88623      6.76055        -0.139716     -0.020331     -0.203577
      9.43420      5.65872      6.77147        -0.030321      0.070188     -0.099500
      9.43408      9.43660      6.77123        -0.033822     -0.061843     -0.102682
      1.89404      0.00104      9.16286         0.026857     -0.107151      0.216260
      1.89587      3.77297      9.16215         0.015785      0.122190      0.226840
      1.89256      7.54658      9.16413         0.016191     -0.009981      0.021464
      5.66099     -0.00001      9.16685         0.005619      0.020657      0.075994
      5.66042      3.77382      9.16684        -0.003068     -0.020461      0.076386
      5.66071      7.54763      9.16547         0.000356     -0.000127      0.035755
      9.42562      0.00080      9.16221        -0.021083     -0.121091      0.224275
      9.42732      3.77280      9.16281        -0.023270      0.107315      0.219492
      9.42889      7.54871      9.16414        -0.016776      0.009344      0.021515
     -0.00064      0.01681      7.58876        -0.022256     -0.057160      0.018077
      0.00069      3.75700      7.58867         0.019662      0.057554      0.019544
      0.00001      7.54763      7.59135        -0.000316     -0.000274     -0.105607
      3.77665      0.00190      7.59627         0.076926      0.025572      0.073409
      3.77656      3.77201      7.59649         0.067889     -0.021847      0.077936
      3.77529      7.54764      7.59690         0.017079     -0.001239      0.029303
      7.54487      0.00179      7.59649        -0.067844      0.022049      0.078058
      7.54475      3.77191      7.59626        -0.075634     -0.025448      0.074363
      7.54614      7.54762      7.59690        -0.016909      0.000950      0.029496
 -----------------------------------------------------------------------------------
    total drift:                                0.007686     -0.000551      0.012236


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.50507780 eV

  energy  without entropy=    -1172.50507780  energy(sigma->0) =    -1172.50507780
 
 d Force = 0.1907459E+00[ 0.159E+00, 0.222E+00]  d Energy = 0.1909867E+00-0.241E-03
 d Force =-0.8657075E+01[-0.933E+01,-0.799E+01]  d Ewald  =-0.8658500E+01 0.142E-02


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


    POTLOK:  cpu time    2.7524: real time    2.7639


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.190987  1 .order   -0.190746   -0.222405   -0.159086
  (g-gl).g = 0.278E+00      g.g   = 0.682E+00  gl.gl    = 0.573E+00
 g(Force)  = 0.682E+00   g(Stress)= 0.000E+00 ortho     =-0.616E-01
 gamma     =   0.48456
 trial     =   0.34081
 opt step  =   1.19709  (harmonic =   1.19709) maximal distance =0.05707679
 next E    = -1172.704685   (d E  =  -0.39059)


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


    WAVPRE:  cpu time    0.0379: real time    0.0505
    FEWALD:  cpu time    0.0037: real time    0.0038

 real space projection operators:
  total allocation   :      26216.77 KBytes
  max/ min on nodes  :       2192.77       2174.12

    ORTHCH:  cpu time    0.3355: real time    0.3430
     LOOP+:  cpu time  624.3022: real time  635.8264


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


    POTLOK:  cpu time    0.3250: real time    0.7830
    SETDIJ:  cpu time    2.4248: real time    2.4422
     EDDAV:  cpu time   59.7625: real time   61.2380
       DOS:  cpu time    0.0015: real time    0.0015
    CHARGE:  cpu time    0.1213: real time    0.1262
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6367: real time   64.5923

 eigenvalue-minimisations  :  2648
 total energy-change (2. order) : 0.1449804E+01  (-0.4732755E+01)
 number of electron     851.9999723 magnetization       4.0000004
 augmentation part      164.0017610 magnetization       0.8811175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26052.19538253
  -exchange      EXHF   =      2657.12757206
  -V(xc)+E(xc)   XCENC  =      3212.48402931
  PAW double counting   =    103367.33998587  -102415.92285162
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.17801908
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1171.05527424 eV

  energy without entropy =    -1171.05527424  energy(sigma->0) =    -1171.05527424
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3211: real time    0.3241
    SETDIJ:  cpu time    2.4547: real time    2.4667
     EDDAV:  cpu time   57.3463: real time   58.7635
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1229
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.2469: real time   61.6793

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.1483008E+01  (-0.9742178E+00)
 number of electron     851.9999730 magnetization       4.0000000
 augmentation part      163.9784098 magnetization       0.8764270

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26051.77679359
  -exchange      EXHF   =      2657.31934161
  -V(xc)+E(xc)   XCENC  =      3212.46442078
  PAW double counting   =    103421.27205133  -102469.55897031
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.54772407
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.53828250 eV

  energy without entropy =    -1172.53828250  energy(sigma->0) =    -1172.53828250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3154: real time    0.3206
    SETDIJ:  cpu time    2.4151: real time    2.4449
     EDDAV:  cpu time   59.8552: real time   60.6157
       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   62.7108: real time   63.5063

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) :-0.1571139E+00  (-0.1065205E+00)
 number of electron     851.9999735 magnetization       4.0000002
 augmentation part      163.9646387 magnetization       0.8727582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26054.00329175
  -exchange      EXHF   =      2657.79037854
  -V(xc)+E(xc)   XCENC  =      3212.55291669
  PAW double counting   =    103461.82088242  -102509.84186755
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.30380654
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69539643 eV

  energy without entropy =    -1172.69539643  energy(sigma->0) =    -1172.69539643
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3236: real time    0.3246
    SETDIJ:  cpu time    2.4533: real time    2.4563
     EDDAV:  cpu time   61.4157: real time   62.2347
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1246
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   64.3184: real time   65.1425

 eigenvalue-minimisations  :  3112
 total energy-change (2. order) : 0.2634989E-02  (-0.6275617E-02)
 number of electron     851.9999738 magnetization       4.0000001
 augmentation part      163.9606530 magnetization       0.8731234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26054.92032854
  -exchange      EXHF   =      2657.88340332
  -V(xc)+E(xc)   XCENC  =      3212.60824478
  PAW double counting   =    103483.32100139  -102531.24720327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.62727087
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69276144 eV

  energy without entropy =    -1172.69276144  energy(sigma->0) =    -1172.69276144
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3273: real time    0.3313
    SETDIJ:  cpu time    2.4735: real time    2.4906
     EDDAV:  cpu time   58.2499: real time   59.0114
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1218
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.1754: real time   61.9579

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1666088E-02  (-0.1190530E-02)
 number of electron     851.9999739 magnetization       4.0000002
 augmentation part      163.9548544 magnetization       0.8729728

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.28643429
  -exchange      EXHF   =      2657.82697046
  -V(xc)+E(xc)   XCENC  =      3212.62772219
  PAW double counting   =    103495.42439085  -102543.25946876
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.31366755
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69109535 eV

  energy without entropy =    -1172.69109535  energy(sigma->0) =    -1172.69109535
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3171: real time    0.3179
    SETDIJ:  cpu time    2.4386: real time    2.4415
     EDDAV:  cpu time   59.2576: real time   60.1523
       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   62.1337: real time   63.0321

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.1019619E-03  (-0.4196275E-03)
 number of electron     851.9999740 magnetization       4.0000001
 augmentation part      163.9554713 magnetization       0.8721850

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.45570105
  -exchange      EXHF   =      2657.81272061
  -V(xc)+E(xc)   XCENC  =      3212.63426634
  PAW double counting   =    103503.56006658  -102551.30335449
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.22838312
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69099339 eV

  energy without entropy =    -1172.69099339  energy(sigma->0) =    -1172.69099339
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3194
    SETDIJ:  cpu time    2.3913: real time    2.4489
     EDDAV:  cpu time   60.5060: real time   61.3094
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1259: real time    0.1259
    MIXING:  cpu time    0.0013: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.3439: real time   64.2059

 eigenvalue-minimisations  :  2944
 total energy-change (2. order) : 0.7894065E-04  (-0.1179225E-03)
 number of electron     851.9999741 magnetization       4.0000002
 augmentation part      163.9559823 magnetization       0.8720111

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.53320386
  -exchange      EXHF   =      2657.81141779
  -V(xc)+E(xc)   XCENC  =      3212.63702588
  PAW double counting   =    103508.65274081  -102556.34586519
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.20242163
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69091445 eV

  energy without entropy =    -1172.69091445  energy(sigma->0) =    -1172.69091445
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3207: real time    0.3211
    SETDIJ:  cpu time    2.4440: real time    2.4446
     EDDAV:  cpu time   59.2898: real time   60.1852
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1186: real time    0.1193
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1753: real time   63.0724

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.2318517E-04  (-0.2228730E-04)
 number of electron     851.9999741 magnetization       4.0000001
 augmentation part      163.9566153 magnetization       0.8721859

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.57590989
  -exchange      EXHF   =      2657.80964529
  -V(xc)+E(xc)   XCENC  =      3212.63869981
  PAW double counting   =    103511.60239713  -102559.26850268
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.18661269
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69089126 eV

  energy without entropy =    -1172.69089126  energy(sigma->0) =    -1172.69089126
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3208: real time    0.3212
    SETDIJ:  cpu time    2.4364: real time    2.4412
     EDDAV:  cpu time   59.1181: real time   59.7741
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1262
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.0004: real time   62.6650

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) : 0.1447528E-04  (-0.5784964E-05)
 number of electron     851.9999741 magnetization       4.0000002
 augmentation part      163.9570061 magnetization       0.8722402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.58622786
  -exchange      EXHF   =      2657.80918420
  -V(xc)+E(xc)   XCENC  =      3212.63939864
  PAW double counting   =    103513.36839872  -102561.02548343
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.18553881
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69087678 eV

  energy without entropy =    -1172.69087678  energy(sigma->0) =    -1172.69087678
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      8(  10)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3294
    SETDIJ:  cpu time    2.4355: real time    2.4899
     EDDAV:  cpu time   57.5019: real time   58.2070
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2589: real time   61.0271

 eigenvalue-minimisations  :  1920
 total energy-change (2. order) : 0.4274669E-05  (-0.2362981E-05)
 number of electron     851.9999741 magnetization       4.0000002
 augmentation part      163.9570061 magnetization       0.8722402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57927.52773113
  -Hartree energ DENC   =    -26055.59231590
  -exchange      EXHF   =      2657.80929429
  -V(xc)+E(xc)   XCENC  =      3212.63981231
  PAW double counting   =    103514.36503149  -102562.01993823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.18214822
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.69087251 eV

  energy without entropy =    -1172.69087251  energy(sigma->0) =    -1172.69087251
  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 -72.2555       2 -72.2547       3 -72.4068       4 -72.4837       5 -72.5162
       6 -72.4082       7 -72.5165       8 -72.4836       9 -72.2450      10 -72.2466
      11 -72.2732      12 -72.4955      13 -72.4786      14 -72.5233      15 -72.4784
      16 -72.4961      17 -72.5232      18 -72.5365      19 -72.5275      20 -72.4844
      21 -72.4457      22 -72.4459      23 -72.4880      24 -72.5273      25 -72.5376
      26 -72.4843      27 -72.4628      28 -72.5060      29 -72.5292      30 -72.4772
      31 -72.4687      32 -72.4686      33 -72.4647      34 -72.5296      35 -72.5061
      36 -65.0386      37 -64.3538      38 -64.3540      39 -64.2672      40 -64.1655
      41 -64.1958      42 -64.2678      43 -64.1962      44 -64.1654      45 -64.2361
      46 -64.2417      47 -63.6391      48 -64.1996      49 -64.2569      50 -64.2978
      51 -64.2581      52 -64.2009      53 -64.2979      54 -65.0937      55 -64.1927
      56 -64.1924      57 -64.3745      58 -64.1110      59 -64.1446      60 -64.3759
      61 -64.1448      62 -64.1109      63 -65.3072      64 -64.2139      65 -64.1995
      66 -64.3544      67 -64.1162      68 -64.1159      69 -65.3126      70 -64.2001
      71 -64.2135      72 -64.1346      73 -64.1541      74 -64.1734      75 -64.1124
      76 -64.1124      77 -64.1823      78 -64.1555      79 -64.1353      80 -64.1737
      81 -64.3260      82 -64.1863      83 -64.1823      84 -64.1522      85 -64.1526
      86 -64.1525      87 -64.3263      88 -64.1831      89 -64.1854      90 -64.1961
      91 -64.2090      92 -64.1491      93 -64.0725      94 -64.0730      95 -64.1542
      96 -64.2079      97 -64.1970      98 -64.1488      99 -64.0166     100 -64.0178
     101 -64.0552     102 -64.1730     103 -64.1798     104 -64.1482     105 -64.1801
     106 -64.1735     107 -64.1478
 
 
 
 E-fermi :   2.4135     XC(G=0):  -8.7452     alpha+bet :-12.3988

 Fermi energy:         2.4135492821

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5008      1.00000
      2     -58.4997      1.00000
      3     -58.4927      1.00000
      4     -58.4901      1.00000
      5     -58.4883      1.00000
      6     -58.4880      1.00000
      7     -58.4830      1.00000
      8     -58.4820      1.00000
      9     -58.4733      1.00000
     10     -58.4730      1.00000
     11     -58.4658      1.00000
     12     -58.4656      1.00000
     13     -58.4573      1.00000
     14     -58.4543      1.00000
     15     -58.4526      1.00000
     16     -58.4517      1.00000
     17     -58.4497      1.00000
     18     -58.4492      1.00000
     19     -58.4403      1.00000
     20     -58.4402      1.00000
     21     -58.4363      1.00000
     22     -58.4356      1.00000
     23     -58.4262      1.00000
     24     -58.4231      1.00000
     25     -58.4220      1.00000
     26     -58.4211      1.00000
     27     -58.4029      1.00000
     28     -58.4024      1.00000
     29     -58.3703      1.00000
     30     -58.3690      1.00000
     31     -58.2651      1.00000
     32     -58.2567      1.00000
     33     -58.2467      1.00000
     34     -58.2164      1.00000
     35     -58.2150      1.00000
     36     -33.3107      1.00000
     37     -33.3086      1.00000
     38     -33.2964      1.00000
     39     -33.2949      1.00000
     40     -33.2931      1.00000
     41     -33.2921      1.00000
     42     -33.2792      1.00000
     43     -33.2712      1.00000
     44     -33.2621      1.00000
     45     -33.2396      1.00000
     46     -33.2394      1.00000
     47     -33.2365      1.00000
     48     -33.2309      1.00000
     49     -33.2292      1.00000
     50     -33.2218      1.00000
     51     -33.2204      1.00000
     52     -33.2191      1.00000
     53     -33.2122      1.00000
     54     -33.2071      1.00000
     55     -33.2041      1.00000
     56     -33.1874      1.00000
     57     -33.1842      1.00000
     58     -33.1810      1.00000
     59     -33.1658      1.00000
     60     -33.1613      1.00000
     61     -33.1521      1.00000
     62     -33.1430      1.00000
     63     -33.1422      1.00000
     64     -33.1319      1.00000
     65     -33.1212      1.00000
     66     -33.1185      1.00000
     67     -33.1114      1.00000
     68     -33.1021      1.00000
     69     -33.0995      1.00000
     70     -33.0948      1.00000
     71     -33.0910      1.00000
     72     -33.0910      1.00000
     73     -33.0885      1.00000
     74     -33.0878      1.00000
     75     -33.0876      1.00000
     76     -33.0815      1.00000
     77     -33.0809      1.00000
     78     -33.0797      1.00000
     79     -33.0779      1.00000
     80     -33.0760      1.00000
     81     -33.0755      1.00000
     82     -33.0698      1.00000
     83     -33.0644      1.00000
     84     -33.0644      1.00000
     85     -33.0633      1.00000
     86     -33.0609      1.00000
     87     -33.0555      1.00000
     88     -33.0486      1.00000
     89     -33.0431      1.00000
     90     -33.0349      1.00000
     91     -33.0339      1.00000
     92     -33.0297      1.00000
     93     -33.0286      1.00000
     94     -33.0263      1.00000
     95     -33.0251      1.00000
     96     -33.0150      1.00000
     97     -33.0146      1.00000
     98     -33.0140      1.00000
     99     -33.0130      1.00000
    100     -33.0007      1.00000
    101     -32.9900      1.00000
    102     -32.9868      1.00000
    103     -32.9793      1.00000
    104     -32.9766      1.00000
    105     -32.9741      1.00000
    106     -32.9664      1.00000
    107     -32.9639      1.00000
    108     -32.9617      1.00000
    109     -32.9592      1.00000
    110     -32.9573      1.00000
    111     -32.9523      1.00000
    112     -32.9478      1.00000
    113     -32.9467      1.00000
    114     -32.9403      1.00000
    115     -32.9359      1.00000
    116     -32.9348      1.00000
    117     -32.9301      1.00000
    118     -32.9221      1.00000
    119     -32.9215      1.00000
    120     -32.9166      1.00000
    121     -32.9160      1.00000
    122     -32.9116      1.00000
    123     -32.9010      1.00000
    124     -32.8979      1.00000
    125     -32.8911      1.00000
    126     -32.8723      1.00000
    127     -32.8701      1.00000
    128     -32.8683      1.00000
    129     -32.8603      1.00000
    130     -32.8500      1.00000
    131     -32.8490      1.00000
    132     -32.8466      1.00000
    133     -32.8382      1.00000
    134     -32.8060      1.00000
    135     -32.7768      1.00000
    136     -32.7706      1.00000
    137     -32.7681      1.00000
    138     -32.7322      1.00000
    139     -32.7217      1.00000
    140     -32.7197      1.00000
    141     -17.5164      1.00000
    142     -17.2468      1.00000
    143     -17.1548      1.00000
    144     -17.0260      1.00000
    145     -16.8537      1.00000
    146     -16.7945      1.00000
    147     -16.7800      1.00000
    148     -16.7520      1.00000
    149     -16.6595      1.00000
    150     -16.5991      1.00000
    151     -16.5886      1.00000
    152     -16.5569      1.00000
    153     -16.5359      1.00000
    154     -16.4368      1.00000
    155     -16.3499      1.00000
    156     -16.2960      1.00000
    157     -16.2793      1.00000
    158     -16.2506      1.00000
    159     -16.1044      1.00000
    160     -16.0808      1.00000
    161     -16.0423      1.00000
    162     -16.0225      1.00000
    163     -15.9881      1.00000
    164     -15.9809      1.00000
    165     -15.9732      1.00000
    166     -15.9597      1.00000
    167     -15.9530      1.00000
    168     -15.9414      1.00000
    169     -15.9401      1.00000
    170     -15.9297      1.00000
    171     -15.9127      1.00000
    172     -15.9060      1.00000
    173     -15.9046      1.00000
    174     -15.8824      1.00000
    175     -15.8803      1.00000
    176     -15.8754      1.00000
    177     -15.8695      1.00000
    178     -15.8454      1.00000
    179     -15.8361      1.00000
    180     -15.8000      1.00000
    181     -15.7983      1.00000
    182     -15.7766      1.00000
    183     -15.7609      1.00000
    184     -15.7206      1.00000
    185     -15.6777      1.00000
    186     -15.6704      1.00000
    187     -15.6625      1.00000
    188     -15.6477      1.00000
    189     -15.6372      1.00000
    190     -15.6271      1.00000
    191     -15.6150      1.00000
    192     -15.6029      1.00000
    193     -15.5936      1.00000
    194     -15.5791      1.00000
    195     -15.5710      1.00000
    196     -15.5407      1.00000
    197     -15.5316      1.00000
    198     -15.5302      1.00000
    199     -15.5245      1.00000
    200     -15.5183      1.00000
    201     -15.5028      1.00000
    202     -15.4919      1.00000
    203     -15.4849      1.00000
    204     -15.4693      1.00000
    205     -15.4649      1.00000
    206     -15.4096      1.00000
    207     -15.4010      1.00000
    208     -15.3967      1.00000
    209     -15.3686      1.00000
    210     -15.3605      1.00000
    211     -15.3023      1.00000
    212     -15.0822      1.00000
    213      -3.0861      1.00000
    214      -3.0781      1.00000
    215      -3.0517      1.00000
    216      -3.0446      1.00000
    217      -3.0154      1.00000
    218      -3.0015      1.00000
    219      -2.9945      1.00000
    220      -2.9844      1.00000
    221      -2.9774      1.00000
    222      -2.9639      1.00000
    223      -2.9446      1.00000
    224      -2.9341      1.00000
    225      -2.9294      1.00000
    226      -2.9272      1.00000
    227      -2.9109      1.00000
    228      -2.9019      1.00000
    229      -2.8750      1.00000
    230      -2.8437      1.00000
    231      -2.8407      1.00000
    232      -2.8337      1.00000
    233      -2.7082      1.00000
    234      -2.7056      1.00000
    235      -2.6900      1.00000
    236      -2.6753      1.00000
    237      -2.5695      1.00000
    238      -2.5570      1.00000
    239      -2.4212      1.00000
    240      -2.4200      1.00000
    241      -2.3282      1.00000
    242      -2.3044      1.00000
    243      -2.2804      1.00000
    244      -2.2616      1.00000
    245      -2.2094      1.00000
    246      -2.1107      1.00000
    247      -2.1036      1.00000
    248      -2.0892      1.00000
    249      -2.0206      1.00000
    250      -2.0092      1.00000
    251      -1.9907      1.00000
    252      -1.9562      1.00000
    253      -1.9541      1.00000
    254      -1.9442      1.00000
    255      -1.9393      1.00000
    256      -1.9194      1.00000
    257      -1.9071      1.00000
    258      -1.9033      1.00000
    259      -1.8955      1.00000
    260      -1.8934      1.00000
    261      -1.8895      1.00000
    262      -1.8812      1.00000
    263      -1.8586      1.00000
    264      -1.8539      1.00000
    265      -1.8461      1.00000
    266      -1.8234      1.00000
    267      -1.8184      1.00000
    268      -1.8004      1.00000
    269      -1.7814      1.00000
    270      -1.7528      1.00000
    271      -1.7503      1.00000
    272      -1.7267      1.00000
    273      -1.6591      1.00000
    274      -1.6401      1.00000
    275      -1.6331      1.00000
    276      -1.5236      1.00000
    277      -1.5084      1.00000
    278      -1.4761      1.00000
    279      -1.4724      1.00000
    280      -1.4665      1.00000
    281      -1.4579      1.00000
    282      -1.4442      1.00000
    283      -1.4005      1.00000
    284      -1.4000      1.00000
    285      -1.3611      1.00000
    286      -1.3315      1.00000
    287      -1.3255      1.00000
    288      -1.2601      1.00000
    289      -1.2393      1.00000
    290      -1.2392      1.00000
    291      -1.2237      1.00000
    292      -1.2109      1.00000
    293      -1.2097      1.00000
    294      -1.1863      1.00000
    295      -1.1802      1.00000
    296      -1.1771      1.00000
    297      -1.1716      1.00000
    298      -1.1655      1.00000
    299      -1.1568      1.00000
    300      -1.1557      1.00000
    301      -1.1531      1.00000
    302      -1.1279      1.00000
    303      -1.1276      1.00000
    304      -1.1113      1.00000
    305      -1.1098      1.00000
    306      -1.0983      1.00000
    307      -1.0970      1.00000
    308      -1.0724      1.00000
    309      -1.0669      1.00000
    310      -1.0487      1.00000
    311      -1.0466      1.00000
    312      -1.0406      1.00000
    313      -1.0396      1.00000
    314      -1.0274      1.00000
    315      -1.0248      1.00000
    316      -0.9942      1.00000
    317      -0.9913      1.00000
    318      -0.9700      1.00000
    319      -0.9017      1.00000
    320      -0.8943      1.00000
    321      -0.8697      1.00000
    322      -0.8416      1.00000
    323      -0.8199      1.00000
    324      -0.7432      1.00000
    325      -0.7314      1.00000
    326      -0.7300      1.00000
    327      -0.6083      1.00000
    328      -0.5832      1.00000
    329      -0.5307      1.00000
    330      -0.4479      1.00000
    331      -0.2760      1.00000
    332      -0.2545      1.00000
    333      -0.2541      1.00000
    334      -0.2254      1.00000
    335      -0.1977      1.00000
    336      -0.1962      1.00000
    337      -0.1685      1.00000
    338      -0.1510      1.00000
    339      -0.1191      1.00000
    340      -0.1187      1.00000
    341      -0.1083      1.00000
    342      -0.1081      1.00000
    343      -0.1044      1.00000
    344      -0.0934      1.00000
    345      -0.0787      1.00000
    346      -0.0416      1.00000
    347      -0.0297      1.00000
    348       0.0021      1.00000
    349       0.0280      1.00000
    350       0.1059      1.00000
    351       0.2172      1.00000
    352       0.2438      1.00000
    353       0.2797      1.00000
    354       0.3882      1.00000
    355       0.3900      1.00000
    356       0.3968      1.00000
    357       0.4449      1.00000
    358       0.4468      1.00000
    359       0.4560      1.00000
    360       0.4667      1.00000
    361       0.4700      1.00000
    362       0.4756      1.00000
    363       0.5051      1.00000
    364       0.5236      1.00000
    365       0.5308      1.00000
    366       0.5383      1.00000
    367       0.5438      1.00000
    368       0.5612      1.00000
    369       0.6051      1.00000
    370       0.6219      1.00000
    371       0.6569      1.00000
    372       0.7008      1.00000
    373       0.7025      1.00000
    374       0.7441      1.00000
    375       0.7474      1.00000
    376       0.8026      1.00000
    377       0.8237      1.00000
    378       0.8784      1.00000
    379       0.9826      1.00000
    380       1.0054      1.00000
    381       1.0722      1.00000
    382       1.0980      1.00000
    383       1.1048      1.00000
    384       1.1396      1.00000
    385       1.1797      1.00000
    386       1.1888      1.00000
    387       1.2105      1.00000
    388       1.2304      1.00000
    389       1.2384      1.00000
    390       1.2425      1.00000
    391       1.2732      1.00000
    392       1.2850      1.00000
    393       1.2918      1.00000
    394       1.3029      1.00000
    395       1.3142      1.00000
    396       1.3250      1.00000
    397       1.3254      1.00000
    398       1.3367      1.00000
    399       1.3489      1.00000
    400       1.3676      1.00000
    401       1.3736      1.00000
    402       1.3898      1.00000
    403       1.3995      1.00000
    404       1.4319      1.00000
    405       1.4376      1.00000
    406       1.4378      1.00000
    407       1.4542      1.00000
    408       1.4572      1.00000
    409       1.4938      1.00000
    410       1.5297      1.00000
    411       1.5454      1.00000
    412       1.6199      1.00000
    413       1.6507      1.00000
    414       1.6541      1.00000
    415       1.7208      1.00000
    416       1.8579      1.00000
    417       1.8704      1.00000
    418       1.8855      1.00000
    419       1.8884      1.00000
    420       1.9213      1.00000
    421       1.9289      1.00000
    422       1.9502      1.00000
    423       2.0128      1.00000
    424       2.0272      1.00000
    425       2.0348      1.00000
    426       2.0536      1.00000
    427       2.0539      1.00000
    428       2.0774      1.00000
    429       5.9247      0.00000
    430       6.2918      0.00000
    431       6.3591      0.00000
    432       6.7331      0.00000
    433       6.8311      0.00000
    434       6.8625      0.00000
    435       6.8695      0.00000
    436       6.8893      0.00000
    437       6.9186      0.00000
    438       6.9293      0.00000
    439       6.9324      0.00000
    440       6.9401      0.00000
    441       7.0150      0.00000
    442       7.0386      0.00000
    443       7.0460      0.00000
    444       7.0475      0.00000
    445       7.0569      0.00000
    446       7.0648      0.00000
    447       7.1014      0.00000
    448       7.1060      0.00000
    449       7.1127      0.00000
    450       7.1242      0.00000
    451       7.1269      0.00000
    452       7.1321      0.00000
    453       7.1616      0.00000
    454       7.1712      0.00000
    455       7.2118      0.00000
    456       7.2185      0.00000
    457       7.2295      0.00000
    458       7.2417      0.00000
    459       7.2438      0.00000
    460       7.2463      0.00000
    461       7.2654      0.00000
    462       7.2825      0.00000
    463       7.3289      0.00000
    464       7.3431      0.00000
    465       7.3482      0.00000
    466       7.3678      0.00000
    467       7.3690      0.00000
    468       7.3791      0.00000
    469       7.3953      0.00000
    470       7.4139      0.00000
    471       7.4479      0.00000
    472       7.4500      0.00000
    473       7.4622      0.00000
    474       7.4728      0.00000
    475       7.4779      0.00000
    476       7.4789      0.00000
    477       7.4891      0.00000
    478       7.4919      0.00000
    479       7.4995      0.00000
    480       7.5072      0.00000
    481       7.5078      0.00000
    482       7.5182      0.00000
    483       7.5190      0.00000
    484       7.5480      0.00000
    485       7.5573      0.00000
    486       7.5633      0.00000
    487       7.6221      0.00000
    488       7.6578      0.00000
    489       7.6740      0.00000
    490       7.6785      0.00000
    491       7.6950      0.00000
    492       7.7152      0.00000
    493       7.7452      0.00000
    494       7.7875      0.00000
    495       7.7991      0.00000
    496       7.8286      0.00000
    497       7.8718      0.00000
    498       7.8767      0.00000
    499       7.8769      0.00000
    500       7.9215      0.00000
    501       7.9263      0.00000
    502       7.9305      0.00000
    503       7.9590      0.00000
    504       7.9751      0.00000
    505       8.0098      0.00000
    506       8.0599      0.00000
    507       8.0751      0.00000
    508       8.1279      0.00000
    509       8.1751      0.00000
    510       8.1836      0.00000
    511       8.2772      0.00000
    512       8.2784      0.00000
    513       8.3579      0.00000
    514       8.3674      0.00000
    515       8.3736      0.00000
    516       8.3861      0.00000
    517       8.4073      0.00000
    518       8.4096      0.00000
    519       8.4182      0.00000
    520       8.4282      0.00000
    521       8.4395      0.00000
    522       8.4442      0.00000
    523       8.4818      0.00000
    524       8.4891      0.00000
    525       8.4970      0.00000
    526       8.5210      0.00000
    527       8.5558      0.00000
    528       8.5848      0.00000
    529       8.6428      0.00000
    530       8.6526      0.00000
    531       8.6810      0.00000
    532       8.7312      0.00000
    533       8.7545      0.00000
    534       8.7816      0.00000
    535       8.8193      0.00000
    536       8.9176      0.00000
    537       9.0644      0.00000
    538       9.0870      0.00000
    539       9.1209      0.00000
    540       9.1247      0.00000
    541       9.1705      0.00000
    542       9.2060      0.00000
    543       9.2370      0.00000
    544       9.2532      0.00000
    545       9.2869      0.00000
    546       9.5584      0.00000
    547       9.6617      0.00000
    548       9.7249      0.00000
    549       9.7429      0.00000
    550       9.7550      0.00000
    551       9.7666      0.00000
    552       9.7917      0.00000
    553       9.8093      0.00000
    554       9.8143      0.00000
    555       9.8168      0.00000
    556       9.8270      0.00000
    557       9.8838      0.00000
    558       9.9021      0.00000
    559       9.9627      0.00000
    560       9.9696      0.00000
    561      10.0198      0.00000
    562      10.0236      0.00000
    563      10.0247      0.00000
    564      10.0575      0.00000
    565      10.0650      0.00000
    566      10.0755      0.00000
    567      10.1057      0.00000
    568      10.1182      0.00000
 Fermi energy:         2.4135492821

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5037      1.00000
      2     -58.5025      1.00000
      3     -58.4946      1.00000
      4     -58.4926      1.00000
      5     -58.4916      1.00000
      6     -58.4914      1.00000
      7     -58.4845      1.00000
      8     -58.4834      1.00000
      9     -58.4752      1.00000
     10     -58.4749      1.00000
     11     -58.4693      1.00000
     12     -58.4684      1.00000
     13     -58.4659      1.00000
     14     -58.4648      1.00000
     15     -58.4609      1.00000
     16     -58.4569      1.00000
     17     -58.4540      1.00000
     18     -58.4538      1.00000
     19     -58.4514      1.00000
     20     -58.4498      1.00000
     21     -58.4422      1.00000
     22     -58.4413      1.00000
     23     -58.4379      1.00000
     24     -58.4367      1.00000
     25     -58.4270      1.00000
     26     -58.4229      1.00000
     27     -58.4138      1.00000
     28     -58.4117      1.00000
     29     -58.4034      1.00000
     30     -58.4006      1.00000
     31     -58.2733      1.00000
     32     -58.2700      1.00000
     33     -58.2548      1.00000
     34     -58.2277      1.00000
     35     -58.2256      1.00000
     36     -33.3126      1.00000
     37     -33.3116      1.00000
     38     -33.3108      1.00000
     39     -33.3086      1.00000
     40     -33.2987      1.00000
     41     -33.2965      1.00000
     42     -33.2828      1.00000
     43     -33.2747      1.00000
     44     -33.2726      1.00000
     45     -33.2464      1.00000
     46     -33.2455      1.00000
     47     -33.2427      1.00000
     48     -33.2401      1.00000
     49     -33.2337      1.00000
     50     -33.2254      1.00000
     51     -33.2245      1.00000
     52     -33.2241      1.00000
     53     -33.2200      1.00000
     54     -33.2163      1.00000
     55     -33.2085      1.00000
     56     -33.1950      1.00000
     57     -33.1889      1.00000
     58     -33.1867      1.00000
     59     -33.1712      1.00000
     60     -33.1656      1.00000
     61     -33.1593      1.00000
     62     -33.1558      1.00000
     63     -33.1493      1.00000
     64     -33.1366      1.00000
     65     -33.1271      1.00000
     66     -33.1258      1.00000
     67     -33.1144      1.00000
     68     -33.1137      1.00000
     69     -33.1064      1.00000
     70     -33.1056      1.00000
     71     -33.0992      1.00000
     72     -33.0986      1.00000
     73     -33.0943      1.00000
     74     -33.0942      1.00000
     75     -33.0916      1.00000
     76     -33.0872      1.00000
     77     -33.0858      1.00000
     78     -33.0833      1.00000
     79     -33.0828      1.00000
     80     -33.0796      1.00000
     81     -33.0794      1.00000
     82     -33.0775      1.00000
     83     -33.0753      1.00000
     84     -33.0727      1.00000
     85     -33.0718      1.00000
     86     -33.0693      1.00000
     87     -33.0670      1.00000
     88     -33.0623      1.00000
     89     -33.0611      1.00000
     90     -33.0392      1.00000
     91     -33.0366      1.00000
     92     -33.0341      1.00000
     93     -33.0323      1.00000
     94     -33.0304      1.00000
     95     -33.0300      1.00000
     96     -33.0289      1.00000
     97     -33.0233      1.00000
     98     -33.0212      1.00000
     99     -33.0193      1.00000
    100     -33.0130      1.00000
    101     -33.0127      1.00000
    102     -33.0051      1.00000
    103     -32.9948      1.00000
    104     -32.9905      1.00000
    105     -32.9858      1.00000
    106     -32.9747      1.00000
    107     -32.9716      1.00000
    108     -32.9707      1.00000
    109     -32.9650      1.00000
    110     -32.9630      1.00000
    111     -32.9600      1.00000
    112     -32.9575      1.00000
    113     -32.9517      1.00000
    114     -32.9462      1.00000
    115     -32.9448      1.00000
    116     -32.9386      1.00000
    117     -32.9376      1.00000
    118     -32.9365      1.00000
    119     -32.9313      1.00000
    120     -32.9262      1.00000
    121     -32.9222      1.00000
    122     -32.9167      1.00000
    123     -32.9156      1.00000
    124     -32.8995      1.00000
    125     -32.8969      1.00000
    126     -32.8894      1.00000
    127     -32.8882      1.00000
    128     -32.8790      1.00000
    129     -32.8745      1.00000
    130     -32.8629      1.00000
    131     -32.8585      1.00000
    132     -32.8498      1.00000
    133     -32.8391      1.00000
    134     -32.8076      1.00000
    135     -32.7905      1.00000
    136     -32.7880      1.00000
    137     -32.7776      1.00000
    138     -32.7383      1.00000
    139     -32.7273      1.00000
    140     -32.7227      1.00000
    141     -17.1883      1.00000
    142     -16.8269      1.00000
    143     -16.8214      1.00000
    144     -16.7815      1.00000
    145     -16.7319      1.00000
    146     -16.5882      1.00000
    147     -16.5755      1.00000
    148     -16.5644      1.00000
    149     -16.5291      1.00000
    150     -16.5267      1.00000
    151     -16.5143      1.00000
    152     -16.3213      1.00000
    153     -16.2787      1.00000
    154     -16.2342      1.00000
    155     -16.1720      1.00000
    156     -16.0816      1.00000
    157     -16.0269      1.00000
    158     -16.0007      1.00000
    159     -15.9853      1.00000
    160     -15.9750      1.00000
    161     -15.9669      1.00000
    162     -15.9600      1.00000
    163     -15.9492      1.00000
    164     -15.9286      1.00000
    165     -15.9253      1.00000
    166     -15.9142      1.00000
    167     -15.9023      1.00000
    168     -15.9021      1.00000
    169     -15.8890      1.00000
    170     -15.8887      1.00000
    171     -15.8813      1.00000
    172     -15.8642      1.00000
    173     -15.8555      1.00000
    174     -15.8417      1.00000
    175     -15.8386      1.00000
    176     -15.7942      1.00000
    177     -15.7841      1.00000
    178     -15.7560      1.00000
    179     -15.7292      1.00000
    180     -15.7069      1.00000
    181     -15.6766      1.00000
    182     -15.6539      1.00000
    183     -15.6509      1.00000
    184     -15.6441      1.00000
    185     -15.6299      1.00000
    186     -15.6126      1.00000
    187     -15.5824      1.00000
    188     -15.5785      1.00000
    189     -15.5770      1.00000
    190     -15.5757      1.00000
    191     -15.5548      1.00000
    192     -15.5382      1.00000
    193     -15.5219      1.00000
    194     -15.5142      1.00000
    195     -15.5033      1.00000
    196     -15.5032      1.00000
    197     -15.4851      1.00000
    198     -15.4784      1.00000
    199     -15.4686      1.00000
    200     -15.4491      1.00000
    201     -15.4314      1.00000
    202     -15.4018      1.00000
    203     -15.3915      1.00000
    204     -15.3709      1.00000
    205     -15.3479      1.00000
    206     -15.3323      1.00000
    207     -15.2517      1.00000
    208     -15.1316      1.00000
    209     -14.9285      1.00000
    210     -14.8831      1.00000
    211     -14.6208      1.00000
    212     -14.5221      1.00000
    213      -3.0427      1.00000
    214      -3.0341      1.00000
    215      -3.0049      1.00000
    216      -2.9971      1.00000
    217      -2.9842      1.00000
    218      -2.9802      1.00000
    219      -2.9670      1.00000
    220      -2.9524      1.00000
    221      -2.9501      1.00000
    222      -2.9345      1.00000
    223      -2.9218      1.00000
    224      -2.9208      1.00000
    225      -2.8909      1.00000
    226      -2.8879      1.00000
    227      -2.8731      1.00000
    228      -2.8705      1.00000
    229      -2.8254      1.00000
    230      -2.7990      1.00000
    231      -2.7879      1.00000
    232      -2.6977      1.00000
    233      -2.6948      1.00000
    234      -2.6746      1.00000
    235      -2.5908      1.00000
    236      -2.5197      1.00000
    237      -2.3812      1.00000
    238      -2.3795      1.00000
    239      -2.3618      1.00000
    240      -2.3492      1.00000
    241      -2.2656      1.00000
    242      -2.2439      1.00000
    243      -2.2265      1.00000
    244      -2.2093      1.00000
    245      -2.1198      1.00000
    246      -2.0060      1.00000
    247      -1.9773      1.00000
    248      -1.9489      1.00000
    249      -1.9425      1.00000
    250      -1.9276      1.00000
    251      -1.9195      1.00000
    252      -1.9167      1.00000
    253      -1.9130      1.00000
    254      -1.9125      1.00000
    255      -1.9054      1.00000
    256      -1.9007      1.00000
    257      -1.8830      1.00000
    258      -1.8750      1.00000
    259      -1.8643      1.00000
    260      -1.8458      1.00000
    261      -1.8124      1.00000
    262      -1.7966      1.00000
    263      -1.7853      1.00000
    264      -1.7793      1.00000
    265      -1.7531      1.00000
    266      -1.7505      1.00000
    267      -1.7100      1.00000
    268      -1.6679      1.00000
    269      -1.6332      1.00000
    270      -1.6313      1.00000
    271      -1.6239      1.00000
    272      -1.6067      1.00000
    273      -1.6024      1.00000
    274      -1.5195      1.00000
    275      -1.4403      1.00000
    276      -1.4123      1.00000
    277      -1.3744      1.00000
    278      -1.3604      1.00000
    279      -1.3508      1.00000
    280      -1.3484      1.00000
    281      -1.3064      1.00000
    282      -1.2678      1.00000
    283      -1.2615      1.00000
    284      -1.2498      1.00000
    285      -1.2434      1.00000
    286      -1.2375      1.00000
    287      -1.2047      1.00000
    288      -1.1906      1.00000
    289      -1.1815      1.00000
    290      -1.1770      1.00000
    291      -1.1733      1.00000
    292      -1.1683      1.00000
    293      -1.1518      1.00000
    294      -1.1477      1.00000
    295      -1.1465      1.00000
    296      -1.1388      1.00000
    297      -1.1215      1.00000
    298      -1.1213      1.00000
    299      -1.1152      1.00000
    300      -1.0999      1.00000
    301      -1.0994      1.00000
    302      -1.0818      1.00000
    303      -1.0781      1.00000
    304      -1.0673      1.00000
    305      -1.0458      1.00000
    306      -1.0313      1.00000
    307      -1.0236      1.00000
    308      -1.0209      1.00000
    309      -1.0172      1.00000
    310      -1.0169      1.00000
    311      -1.0137      1.00000
    312      -0.9872      1.00000
    313      -0.9491      1.00000
    314      -0.9453      1.00000
    315      -0.8920      1.00000
    316      -0.8854      1.00000
    317      -0.8849      1.00000
    318      -0.8729      1.00000
    319      -0.8103      1.00000
    320      -0.8052      1.00000
    321      -0.7168      1.00000
    322      -0.6974      1.00000
    323      -0.6917      1.00000
    324      -0.6546      1.00000
    325      -0.6440      1.00000
    326      -0.4997      1.00000
    327      -0.3908      1.00000
    328      -0.2455      1.00000
    329      -0.2329      1.00000
    330      -0.2295      1.00000
    331      -0.1911      1.00000
    332      -0.1736      1.00000
    333      -0.1437      1.00000
    334      -0.1311      1.00000
    335      -0.1080      1.00000
    336      -0.1050      1.00000
    337      -0.0965      1.00000
    338      -0.0832      1.00000
    339      -0.0792      1.00000
    340      -0.0622      1.00000
    341      -0.0188      1.00000
    342      -0.0154      1.00000
    343       0.0231      1.00000
    344       0.0253      1.00000
    345       0.0578      1.00000
    346       0.0634      1.00000
    347       0.2270      1.00000
    348       0.2922      1.00000
    349       0.3451      1.00000
    350       0.4069      1.00000
    351       0.4357      1.00000
    352       0.4560      1.00000
    353       0.4584      1.00000
    354       0.4606      1.00000
    355       0.4687      1.00000
    356       0.4997      1.00000
    357       0.5021      1.00000
    358       0.5159      1.00000
    359       0.5394      1.00000
    360       0.5509      1.00000
    361       0.5691      1.00000
    362       0.5775      1.00000
    363       0.5857      1.00000
    364       0.6426      1.00000
    365       0.6848      1.00000
    366       0.6970      1.00000
    367       0.7261      1.00000
    368       0.7304      1.00000
    369       0.7903      1.00000
    370       0.8039      1.00000
    371       0.8165      1.00000
    372       0.8450      1.00000
    373       0.8702      1.00000
    374       0.8960      1.00000
    375       0.9707      1.00000
    376       1.0697      1.00000
    377       1.1255      1.00000
    378       1.1432      1.00000
    379       1.1902      1.00000
    380       1.1915      1.00000
    381       1.2114      1.00000
    382       1.2165      1.00000
    383       1.2479      1.00000
    384       1.2513      1.00000
    385       1.2812      1.00000
    386       1.2835      1.00000
    387       1.3047      1.00000
    388       1.3067      1.00000
    389       1.3188      1.00000
    390       1.3261      1.00000
    391       1.3293      1.00000
    392       1.3362      1.00000
    393       1.3550      1.00000
    394       1.3773      1.00000
    395       1.3882      1.00000
    396       1.3936      1.00000
    397       1.4006      1.00000
    398       1.4143      1.00000
    399       1.4282      1.00000
    400       1.4475      1.00000
    401       1.4820      1.00000
    402       1.5089      1.00000
    403       1.5225      1.00000
    404       1.5461      1.00000
    405       1.5881      1.00000
    406       1.5955      1.00000
    407       1.6471      1.00000
    408       1.6587      1.00000
    409       1.6763      1.00000
    410       1.6948      1.00000
    411       1.7295      1.00000
    412       1.8858      1.00000
    413       1.8916      1.00000
    414       1.9105      1.00000
    415       1.9242      1.00000
    416       1.9468      1.00000
    417       1.9955      1.00000
    418       2.0206      1.00000
    419       2.0387      1.00000
    420       2.0658      1.00000
    421       2.0978      1.00000
    422       2.0987      1.00000
    423       2.1246      1.00000
    424       2.1869      1.00000
    425       4.3804      0.00000
    426       4.4593      0.00000
    427       4.8177      0.00000
    428       4.8504      0.00000
    429       5.9212      0.00000
    430       6.2789      0.00000
    431       6.3728      0.00000
    432       6.7288      0.00000
    433       6.8289      0.00000
    434       6.8550      0.00000
    435       6.8810      0.00000
    436       6.8828      0.00000
    437       6.9290      0.00000
    438       6.9298      0.00000
    439       6.9327      0.00000
    440       6.9547      0.00000
    441       7.0120      0.00000
    442       7.0432      0.00000
    443       7.0441      0.00000
    444       7.0538      0.00000
    445       7.0613      0.00000
    446       7.0661      0.00000
    447       7.1010      0.00000
    448       7.1106      0.00000
    449       7.1258      0.00000
    450       7.1315      0.00000
    451       7.1353      0.00000
    452       7.1493      0.00000
    453       7.1637      0.00000
    454       7.1846      0.00000
    455       7.2136      0.00000
    456       7.2340      0.00000
    457       7.2472      0.00000
    458       7.2487      0.00000
    459       7.2662      0.00000
    460       7.2765      0.00000
    461       7.2811      0.00000
    462       7.2908      0.00000
    463       7.3340      0.00000
    464       7.3436      0.00000
    465       7.3538      0.00000
    466       7.3639      0.00000
    467       7.3644      0.00000
    468       7.3801      0.00000
    469       7.3948      0.00000
    470       7.4095      0.00000
    471       7.4471      0.00000
    472       7.4541      0.00000
    473       7.4660      0.00000
    474       7.4787      0.00000
    475       7.4868      0.00000
    476       7.4960      0.00000
    477       7.4967      0.00000
    478       7.5000      0.00000
    479       7.5038      0.00000
    480       7.5117      0.00000
    481       7.5192      0.00000
    482       7.5323      0.00000
    483       7.5561      0.00000
    484       7.5645      0.00000
    485       7.5735      0.00000
    486       7.6011      0.00000
    487       7.6670      0.00000
    488       7.6792      0.00000
    489       7.7135      0.00000
    490       7.7195      0.00000
    491       7.7419      0.00000
    492       7.7469      0.00000
    493       7.7854      0.00000
    494       7.8003      0.00000
    495       7.8313      0.00000
    496       7.8313      0.00000
    497       7.8787      0.00000
    498       7.9147      0.00000
    499       7.9358      0.00000
    500       7.9460      0.00000
    501       7.9588      0.00000
    502       7.9628      0.00000
    503       8.0183      0.00000
    504       8.0424      0.00000
    505       8.0696      0.00000
    506       8.0818      0.00000
    507       8.1515      0.00000
    508       8.1836      0.00000
    509       8.2023      0.00000
    510       8.2276      0.00000
    511       8.2835      0.00000
    512       8.3157      0.00000
    513       8.3588      0.00000
    514       8.3703      0.00000
    515       8.3759      0.00000
    516       8.3917      0.00000
    517       8.4102      0.00000
    518       8.4172      0.00000
    519       8.4219      0.00000
    520       8.4352      0.00000
    521       8.4402      0.00000
    522       8.4502      0.00000
    523       8.4896      0.00000
    524       8.4991      0.00000
    525       8.5007      0.00000
    526       8.5481      0.00000
    527       8.5879      0.00000
    528       8.6067      0.00000
    529       8.6612      0.00000
    530       8.6693      0.00000
    531       8.6914      0.00000
    532       8.7614      0.00000
    533       8.7661      0.00000
    534       8.7874      0.00000
    535       8.8273      0.00000
    536       8.9298      0.00000
    537       9.0651      0.00000
    538       9.0875      0.00000
    539       9.1222      0.00000
    540       9.1290      0.00000
    541       9.1796      0.00000
    542       9.2063      0.00000
    543       9.2395      0.00000
    544       9.2533      0.00000
    545       9.3598      0.00000
    546       9.5720      0.00000
    547       9.6651      0.00000
    548       9.7351      0.00000
    549       9.7533      0.00000
    550       9.7585      0.00000
    551       9.7857      0.00000
    552       9.8021      0.00000
    553       9.8158      0.00000
    554       9.8228      0.00000
    555       9.8243      0.00000
    556       9.8328      0.00000
    557       9.8829      0.00000
    558       9.9063      0.00000
    559       9.9715      0.00000
    560       9.9928      0.00000
    561      10.0250      0.00000
    562      10.0265      0.00000
    563      10.0283      0.00000
    564      10.0682      0.00000
    565      10.0738      0.00000
    566      10.0813      0.00000
    567      10.1068      0.00000
    568      10.1211      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
 -4.769 -19.266   0.030   0.018  -0.001  -0.038  -0.019   0.001
-19.266   7.219   0.019   0.007  -0.001   0.004   0.003  -0.000
  0.030   0.019 -23.187   0.018  -0.001   7.571  -0.014   0.001
  0.018   0.007   0.018 -23.251   0.001  -0.014   7.615  -0.001
 -0.001  -0.001  -0.001   0.001 -23.264   0.001  -0.001   7.624
 -0.038   0.004   7.571  -0.014   0.001   6.378   0.007  -0.000
 -0.019   0.003  -0.014   7.615  -0.001   0.007   6.361   0.000
  0.001  -0.000   0.001  -0.001   7.624  -0.000   0.000   6.352
 -0.001  -0.000  -0.001  -0.000   0.023   0.001   0.000  -0.017
  0.007   0.010   0.031   0.026  -0.000  -0.015  -0.019   0.000
 -0.005  -0.009  -0.024   0.014   0.001   0.014  -0.010  -0.000
  0.001   0.001  -0.000  -0.001   0.006   0.000   0.001  -0.008
 -0.022  -0.011  -0.044  -0.012  -0.002   0.027   0.003   0.001
 -0.001  -0.000  -0.001  -0.000   0.029   0.001   0.000  -0.021
  0.009   0.012   0.038   0.032  -0.000  -0.018  -0.024   0.000
 -0.007  -0.011  -0.029   0.017   0.001   0.018  -0.013  -0.001
  0.001   0.001  -0.000  -0.001   0.008   0.000   0.001  -0.010
 -0.028  -0.013  -0.053  -0.015  -0.002   0.033   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.770 -19.263   0.032   0.018  -0.001  -0.039  -0.019   0.001
-19.263   7.216   0.018   0.006  -0.001   0.004   0.003  -0.000
  0.032   0.018 -23.185   0.019  -0.001   7.570  -0.014   0.001
  0.018   0.006   0.019 -23.249   0.001  -0.014   7.614  -0.001
 -0.001  -0.001  -0.001   0.001 -23.262   0.001  -0.001   7.623
 -0.039   0.004   7.570  -0.014   0.001   6.379   0.007  -0.000
 -0.019   0.003  -0.014   7.614  -0.001   0.007   6.362   0.000
  0.001  -0.000   0.001  -0.001   7.623  -0.000   0.000   6.353
 -0.001  -0.000  -0.001  -0.000   0.023   0.001   0.000  -0.017
  0.007   0.009   0.033   0.026  -0.000  -0.016  -0.019   0.000
 -0.006  -0.009  -0.025   0.013   0.001   0.015  -0.010  -0.000
  0.001   0.001  -0.000  -0.001   0.006   0.000   0.001  -0.008
 -0.023  -0.011  -0.046  -0.013  -0.001   0.029   0.004   0.001
 -0.001  -0.000  -0.001  -0.000   0.029   0.001   0.000  -0.021
  0.009   0.011   0.040   0.033  -0.000  -0.019  -0.024   0.000
 -0.007  -0.011  -0.030   0.016   0.001   0.019  -0.012  -0.001
  0.001   0.001  -0.000  -0.001   0.008   0.000   0.001  -0.010
 -0.029  -0.013  -0.056  -0.016  -0.002   0.035   0.005   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.137   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.001   0.026  -0.008   0.001  -0.031   0.001  -0.023   0.008
 -0.137   1.538  -0.007  -0.002   0.000  -0.087  -0.018   0.006  -0.009   0.377  -0.203   0.022  -0.285   0.006  -0.245   0.122
  0.000  -0.007   1.963   0.001   0.000  -0.077   0.003  -0.000   0.001  -0.077   0.036   0.000   0.073  -0.001   0.068  -0.029
  0.000  -0.002   0.001   1.963   0.000   0.003  -0.081   0.000   0.000  -0.009   0.009  -0.000   0.058  -0.000   0.004  -0.009
 -0.000   0.000   0.000   0.000   1.962  -0.000   0.000  -0.083   0.004   0.001  -0.003   0.046   0.004  -0.006  -0.000   0.002
 -0.001  -0.087  -0.077   0.003  -0.000   0.235   0.015  -0.001   0.006  -0.462   0.179   0.003   0.347  -0.004   0.292  -0.115
 -0.000  -0.018   0.003  -0.081   0.000   0.015   0.195   0.001   0.003  -0.053   0.003  -0.003   0.280  -0.002   0.037   0.003
  0.000   0.006  -0.000   0.000  -0.083  -0.001   0.001   0.202  -0.010   0.004  -0.015   0.289   0.019   0.005  -0.002   0.010
 -0.001  -0.009   0.001   0.000   0.004   0.006   0.003  -0.010   2.938   0.002   0.016   0.362   0.061  -1.748  -0.001  -0.011
  0.026   0.377  -0.077  -0.009   0.001  -0.462  -0.053   0.004   0.002   4.180  -0.403  -0.014  -1.054  -0.001  -2.608   0.248
 -0.008  -0.203   0.036   0.009  -0.003   0.179   0.003  -0.015   0.016  -0.403   8.683  -0.002   0.520  -0.011   0.245  -5.646
  0.001   0.022   0.000  -0.000   0.046   0.003  -0.003   0.289   0.362  -0.014  -0.002   3.226   0.068  -0.231   0.008   0.001
 -0.031  -0.285   0.073   0.058   0.004   0.347   0.280   0.019   0.061  -1.054   0.520   0.068  10.099  -0.042   0.703  -0.340
  0.001   0.006  -0.001  -0.000  -0.006  -0.004  -0.002   0.005  -1.748  -0.001  -0.011  -0.231  -0.042   1.043   0.001   0.008
 -0.023  -0.245   0.068   0.004  -0.000   0.292   0.037  -0.002  -0.001  -2.608   0.245   0.008   0.703   0.001   1.651  -0.161
  0.008   0.122  -0.029  -0.009   0.002  -0.115   0.003   0.010  -0.011   0.248  -5.646   0.001  -0.340   0.008  -0.161   3.716
 -0.001  -0.015  -0.000   0.000  -0.044  -0.002   0.001  -0.191  -0.232   0.008   0.001  -2.046  -0.046   0.149  -0.005  -0.000
  0.028   0.178  -0.059  -0.051  -0.003  -0.230  -0.197  -0.013  -0.042   0.703  -0.340  -0.046  -6.660   0.029  -0.482   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  -0.001   0.000  -0.000   0.000
 -0.000   0.007  -0.000  -0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.015   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009   0.000  -0.022   0.000  -0.011   0.005
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.015  -0.000   0.005  -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
 -0.001  -0.015   0.002   0.001  -0.000   0.008   0.003  -0.000   0.001  -0.022   0.015   0.000   0.031  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.011   0.005  -0.000   0.013  -0.000   0.007  -0.003
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.005  -0.003  -0.000  -0.009   0.000  -0.003   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.018   0.000  -0.007   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.228   6.316   1.675  10.219
    2        2.228   6.316   1.675  10.219
    3        2.236   6.331   1.661  10.228
    4        2.231   6.322   1.624  10.176
    5        2.229   6.319   1.617  10.165
    6        2.236   6.331   1.661  10.228
    7        2.229   6.319   1.617  10.165
    8        2.231   6.322   1.624  10.176
    9        2.238   6.330   1.686  10.254
   10        2.238   6.330   1.686  10.254
   11        2.239   6.339   1.646  10.224
   12        2.230   6.319   1.621  10.170
   13        2.231   6.321   1.626  10.178
   14        2.229   6.317   1.617  10.163
   15        2.231   6.321   1.626  10.178
   16        2.230   6.319   1.621  10.170
   17        2.229   6.317   1.617  10.163
   18        2.227   6.312   1.610  10.149
   19        2.228   6.313   1.614  10.155
   20        2.229   6.318   1.616  10.164
   21        2.230   6.321   1.623  10.174
   22        2.230   6.321   1.623  10.174
   23        2.229   6.318   1.617  10.165
   24        2.228   6.313   1.614  10.155
   25        2.227   6.312   1.610  10.149
   26        2.229   6.318   1.616  10.164
   27        2.238   6.331   1.651  10.220
   28        2.229   6.319   1.616  10.164
   29        2.228   6.316   1.611  10.155
   30        2.235   6.330   1.634  10.199
   31        2.230   6.319   1.617  10.165
   32        2.230   6.319   1.617  10.165
   33        2.237   6.331   1.651  10.220
   34        2.228   6.316   1.611  10.155
   35        2.229   6.319   1.616  10.164
   36        1.603   3.305   0.000   4.908
   37        1.581   3.575   0.000   5.156
   38        1.581   3.575   0.000   5.156
   39        1.577   3.557   0.000   5.134
   40        1.576   3.550   0.000   5.125
   41        1.576   3.550   0.000   5.126
   42        1.577   3.557   0.000   5.134
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.125
   45        1.600   3.491   0.000   5.092
   46        1.600   3.492   0.000   5.092
   47        1.574   3.532   0.000   5.106
   48        1.576   3.537   0.000   5.112
   49        1.577   3.542   0.000   5.118
   50        1.577   3.558   0.000   5.135
   51        1.577   3.542   0.000   5.118
   52        1.576   3.536   0.000   5.112
   53        1.577   3.558   0.000   5.135
   54        1.601   3.288   0.000   4.890
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.578   3.560   0.000   5.139
   58        1.576   3.549   0.000   5.125
   59        1.576   3.550   0.000   5.126
   60        1.578   3.560   0.000   5.139
   61        1.576   3.550   0.000   5.126
   62        1.576   3.549   0.000   5.125
   63        1.609   3.265   0.000   4.874
   64        1.577   3.555   0.000   5.132
   65        1.576   3.552   0.000   5.128
   66        1.577   3.571   0.000   5.148
   67        1.576   3.548   0.000   5.123
   68        1.576   3.548   0.000   5.123
   69        1.609   3.266   0.000   4.875
   70        1.576   3.552   0.000   5.128
   71        1.577   3.555   0.000   5.132
   72        1.576   3.544   0.000   5.120
   73        1.576   3.546   0.000   5.122
   74        1.576   3.551   0.000   5.127
   75        1.576   3.549   0.000   5.126
   76        1.576   3.549   0.000   5.126
   77        1.576   3.553   0.000   5.129
   78        1.576   3.546   0.000   5.122
   79        1.576   3.543   0.000   5.120
   80        1.576   3.551   0.000   5.127
   81        1.577   3.552   0.000   5.129
   82        1.576   3.550   0.000   5.126
   83        1.576   3.549   0.000   5.125
   84        1.576   3.553   0.000   5.129
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.552   0.000   5.129
   88        1.576   3.549   0.000   5.125
   89        1.576   3.550   0.000   5.126
   90        1.576   3.549   0.000   5.125
   91        1.576   3.551   0.000   5.127
   92        1.576   3.552   0.000   5.128
   93        1.576   3.547   0.000   5.123
   94        1.576   3.547   0.000   5.123
   95        1.576   3.550   0.000   5.127
   96        1.576   3.551   0.000   5.127
   97        1.576   3.549   0.000   5.125
   98        1.576   3.552   0.000   5.128
   99        1.576   3.537   0.000   5.113
  100        1.576   3.537   0.000   5.113
  101        1.576   3.551   0.000   5.126
  102        1.576   3.550   0.000   5.126
  103        1.576   3.551   0.000   5.127
  104        1.576   3.550   0.000   5.126
  105        1.576   3.551   0.000   5.127
  106        1.576   3.550   0.000   5.126
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.751 475.678  57.067 724.496



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.003   0.005
    2        0.001   0.001   0.003   0.005
    3       -0.002  -0.003  -0.038  -0.042
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.003  -0.038  -0.042
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.001  -0.003  -0.024  -0.029
   10       -0.001  -0.003  -0.024  -0.029
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.002  -0.002
   13       -0.000  -0.000  -0.001  -0.002
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.002
   16       -0.000  -0.000  -0.002  -0.002
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.002  -0.002
   19       -0.000   0.000  -0.002  -0.002
   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  -0.002  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.039  -0.046
   28       -0.000   0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.004  -0.039  -0.046
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000   0.000  -0.001  -0.001
   36        0.013   0.722   0.000   0.735
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.051   0.000   0.055
   46        0.003   0.051   0.000   0.054
   47        0.000   0.001   0.000   0.002
   48        0.001   0.040   0.000   0.041
   49        0.001   0.039   0.000   0.041
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.040   0.000   0.041
   52        0.001   0.040   0.000   0.041
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.738   0.000   0.752
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.015   0.000   0.016
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.015   0.000   0.016
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.736   0.000   0.749
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.004   0.000   0.004
   68        0.000   0.004   0.000   0.004
   69        0.013   0.735   0.000   0.748
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.012   0.000   0.013
   73        0.000   0.013   0.000   0.013
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.013   0.000   0.013
   79        0.000   0.012   0.000   0.013
   80       -0.000   0.001   0.000   0.001
   81        0.000   0.018   0.000   0.018
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.018   0.000   0.018
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000   0.000   0.000   0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.020   0.000   0.021
  100        0.001   0.020   0.000   0.021
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.060   3.381  -0.230   3.211
 
    CHARGE:  cpu time    0.1215: real time    0.1221
    FORLOC:  cpu time    0.0332: real time    0.0334
    FORHF :  cpu time  113.9927: real time  117.5935
    FORNL :  cpu time    0.7833: real time    0.8077
    STRESS:  cpu time    2.4085: real time    2.5658
    FORCOR:  cpu time    0.4048: real time    0.4096
    FORHAR:  cpu time    0.0585: real time    0.0591
    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  -21799.74188-21559.82228-14568.48744   -27.78127     0.46545     0.52339
  Hartree  7089.56375  7188.32600 11777.74830   -18.90773     0.24944     0.29760
  E(xc)   -3309.50541 -3309.65716 -3308.30709    -0.01454     0.00030     0.00052
  Local     387.39474    86.02242-11420.47718    46.10699    -0.69499    -0.81715
  n-local -1025.45076 -1020.91333 -1021.44592     0.04927    -0.00049    -0.00620
  augment  2313.10603  2309.94316  2304.60645    -0.03484     0.00068     0.00310
  Kinetic 15846.38558 15815.60375 15745.86851     0.78027    -0.00744     0.00942
  Fock    -2678.09026 -2679.33889 -2680.11947     0.09014    -0.02609    -0.02586
  -------------------------------------------------------------------------------------
  Total      -7.09498    -0.59311    -1.37060     0.28829    -0.01314    -0.01519
  in kB      -9.25815    -0.77394    -1.78848     0.37619    -0.01715    -0.01982
  external pressure =       -3.94 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
 -----------------------------------------------------------------------------------------------
   0.575E+01 0.655E+02 -.500E+02   -.575E+01 -.640E+02 0.508E+02   0.105E+00 -.231E+01 -.789E+00   -.275E-02 0.537E-03 -.106E-01
   -.571E+01 -.657E+02 -.499E+02   0.571E+01 0.642E+02 0.507E+02   -.107E+00 0.230E+01 -.788E+00   0.298E-02 -.689E-03 -.105E-01
   0.126E+03 0.535E+01 -.219E+02   -.125E+03 -.546E+01 0.213E+02   0.171E+00 0.153E+00 -.517E+00   -.298E-01 0.203E-02 -.736E-02
   0.202E+02 0.431E+02 0.474E+01   -.201E+02 -.432E+02 -.460E+01   -.276E+00 0.359E+00 0.120E+00   -.258E-01 0.106E-01 -.581E-02
   0.220E+02 -.455E+02 0.507E+01   -.220E+02 0.457E+02 -.494E+01   -.310E+00 -.328E+00 0.123E+00   -.282E-01 -.956E-02 -.579E-02
   -.126E+03 -.539E+01 -.218E+02   0.125E+03 0.550E+01 0.212E+02   -.158E+00 -.161E+00 -.519E+00   0.298E-01 -.268E-02 -.733E-02
   -.220E+02 0.455E+02 0.508E+01   0.220E+02 -.457E+02 -.494E+01   0.312E+00 0.323E+00 0.121E+00   0.281E-01 0.979E-02 -.578E-02
   -.202E+02 -.431E+02 0.473E+01   0.201E+02 0.432E+02 -.458E+01   0.277E+00 -.359E+00 0.120E+00   0.257E-01 -.105E-01 -.579E-02
   -.496E+01 -.190E+03 -.531E+02   0.491E+01 0.190E+03 0.532E+02   -.703E-01 -.111E+01 0.271E+01   0.279E-02 0.363E-02 -.163E-01
   0.503E+01 0.190E+03 -.529E+02   -.499E+01 -.190E+03 0.530E+02   0.698E-01 0.111E+01 0.271E+01   -.254E-02 -.380E-02 -.160E-01
   0.972E-02 -.378E-01 0.447E+01   -.107E-01 0.362E-01 -.334E+01   -.810E-04 -.154E-02 0.719E+00   0.133E-03 0.127E-03 -.685E-02
   0.401E+02 -.293E+02 -.400E+02   -.401E+02 0.291E+02 0.398E+02   -.330E+00 -.518E-01 -.332E+00   -.351E-01 -.499E-02 -.171E-01
   0.391E+02 0.284E+02 -.395E+02   -.390E+02 -.281E+02 0.392E+02   -.276E+00 0.175E-01 -.394E+00   -.331E-01 0.341E-02 -.173E-01
   0.992E+01 -.834E+00 -.950E+01   -.994E+01 0.774E+00 0.919E+01   -.881E-01 0.133E-01 -.923E-01   -.256E-01 0.182E-02 -.811E-02
   -.391E+02 -.284E+02 -.395E+02   0.390E+02 0.281E+02 0.392E+02   0.277E+00 -.176E-01 -.394E+00   0.329E-01 -.355E-02 -.173E-01
   -.401E+02 0.293E+02 -.401E+02   0.401E+02 -.291E+02 0.399E+02   0.327E+00 0.582E-01 -.335E+00   0.350E-01 0.489E-02 -.173E-01
   -.994E+01 0.825E+00 -.947E+01   0.997E+01 -.763E+00 0.915E+01   0.879E-01 -.135E-01 -.922E-01   0.255E-01 -.160E-02 -.812E-02
   0.366E+02 -.342E+02 0.524E+01   -.373E+02 0.340E+02 -.494E+01   -.322E+00 -.757E-01 0.211E+00   -.338E-01 0.433E-02 0.115E-01
   0.364E+02 0.341E+02 0.544E+01   -.371E+02 -.339E+02 -.512E+01   -.393E+00 0.162E-01 0.215E+00   -.343E-01 -.547E-02 0.107E-01
   0.105E+02 -.111E+01 0.640E+01   -.107E+02 0.113E+01 -.629E+01   -.123E+00 0.835E-02 0.668E-01   -.246E-01 0.106E-02 0.599E-02
   0.111E+01 -.113E+02 0.329E+01   -.114E+01 0.113E+02 -.324E+01   -.172E-01 -.756E-01 0.118E+00   -.109E-02 -.332E-02 0.813E-02
   -.109E+01 0.113E+02 0.331E+01   0.111E+01 -.113E+02 -.327E+01   0.241E-01 0.742E-01 0.120E+00   0.859E-03 0.322E-02 0.812E-02
   -.441E-02 -.682E-02 0.307E+01   0.550E-02 0.691E-02 -.303E+01   0.733E-04 -.145E-03 0.106E+00   -.124E-03 0.950E-04 0.673E-02
   -.364E+02 -.340E+02 0.534E+01   0.371E+02 0.338E+02 -.501E+01   0.381E+00 -.167E-01 0.215E+00   0.344E-01 0.537E-02 0.107E-01
   -.366E+02 0.342E+02 0.525E+01   0.373E+02 -.340E+02 -.495E+01   0.322E+00 0.754E-01 0.211E+00   0.338E-01 -.449E-02 0.117E-01
   -.104E+02 0.104E+01 0.635E+01   0.107E+02 -.106E+01 -.624E+01   0.134E+00 -.117E-01 0.673E-01   0.247E-01 -.878E-03 0.600E-02
   0.153E+03 0.330E+01 0.178E+03   -.153E+03 -.333E+01 -.177E+03   0.868E+00 0.334E-01 0.666E+00   -.312E-01 0.115E-02 0.184E-01
   0.304E+02 0.534E+02 0.232E+02   -.302E+02 -.533E+02 -.231E+02   -.179E+00 0.123E+00 -.147E-01   -.281E-01 0.271E-02 0.115E-01
   0.314E+02 -.544E+02 0.229E+02   -.313E+02 0.545E+02 -.228E+02   -.116E+00 -.909E-01 -.832E-01   -.267E-01 -.200E-02 0.104E-01
   0.693E-01 0.755E-03 0.194E+02   -.707E-01 -.544E-03 -.190E+02   0.121E-02 0.145E-04 0.197E+00   -.205E-03 -.971E-04 0.142E-01
   -.737E+00 0.207E+02 0.659E+01   0.669E+00 -.209E+02 -.665E+01   0.168E-01 0.110E+00 -.495E-01   0.155E-02 0.754E-02 0.855E-02
   0.734E+00 -.207E+02 0.661E+01   -.666E+00 0.209E+02 -.667E+01   -.168E-01 -.110E+00 -.493E-01   -.182E-02 -.743E-02 0.852E-02
   -.153E+03 -.338E+01 0.177E+03   0.153E+03 0.340E+01 -.177E+03   -.868E+00 -.333E-01 0.658E+00   0.313E-01 -.169E-02 0.184E-01
   -.314E+02 0.545E+02 0.229E+02   0.313E+02 -.545E+02 -.229E+02   0.116E+00 0.911E-01 -.833E-01   0.268E-01 0.213E-02 0.104E-01
   -.304E+02 -.534E+02 0.232E+02   0.302E+02 0.533E+02 -.231E+02   0.179E+00 -.123E+00 -.145E-01   0.282E-01 -.256E-02 0.114E-01
   0.515E-02 0.297E-01 -.107E+03   -.297E-02 -.380E-01 0.108E+03   -.237E-02 0.768E-02 -.158E+01   0.124E-03 0.506E-04 -.166E-01
   0.381E+01 0.206E+02 0.910E+02   -.415E+01 -.188E+02 -.985E+02   0.313E+00 -.179E+01 0.649E+01   -.676E-03 -.200E-02 -.544E-02
   -.381E+01 -.206E+02 0.909E+02   0.415E+01 0.187E+02 -.985E+02   -.314E+00 0.179E+01 0.649E+01   0.813E-03 0.198E-02 -.553E-02
   0.394E+02 0.321E+01 0.914E+02   -.396E+02 -.339E+01 -.998E+02   0.222E+00 0.155E+00 0.709E+01   -.180E-01 -.614E-03 -.897E-02
   0.731E+01 0.134E+02 0.906E+02   -.699E+01 -.133E+02 -.976E+02   -.260E+00 -.420E-01 0.613E+01   -.145E-01 0.241E-02 -.567E-02
   0.731E+01 -.149E+02 0.896E+02   -.692E+01 0.148E+02 -.967E+02   -.325E+00 0.632E-01 0.620E+01   -.156E-01 -.206E-02 -.596E-02
   -.394E+02 -.322E+01 0.915E+02   0.395E+02 0.341E+01 -.998E+02   -.215E+00 -.154E+00 0.709E+01   0.179E-01 0.522E-03 -.900E-02
   -.732E+01 0.149E+02 0.896E+02   0.693E+01 -.148E+02 -.967E+02   0.325E+00 -.638E-01 0.620E+01   0.156E-01 0.211E-02 -.597E-02
   -.732E+01 -.133E+02 0.906E+02   0.700E+01 0.132E+02 -.976E+02   0.259E+00 0.426E-01 0.613E+01   0.145E-01 -.236E-02 -.566E-02
   -.813E+00 -.311E+03 -.204E+03   0.514E+00 0.331E+03 0.220E+03   0.273E+00 -.168E+02 -.134E+02   0.600E-02 0.136E-02 -.261E-02
   0.802E+00 0.311E+03 -.204E+03   -.497E+00 -.331E+03 0.220E+03   -.279E+00 0.168E+02 -.134E+02   -.585E-02 -.161E-02 -.259E-02
   0.277E-02 0.115E+00 -.140E+03   -.296E-02 -.126E+00 0.150E+03   0.990E-04 0.986E-02 -.851E+01   0.725E-04 0.223E-04 -.283E-02
   0.461E+02 -.596E+01 -.103E+03   -.462E+02 0.469E+01 0.110E+03   -.711E-01 0.945E+00 -.632E+01   -.150E-01 -.455E-02 -.823E-02
   0.433E+02 0.261E+01 -.100E+03   -.433E+02 -.783E+00 0.107E+03   -.104E+00 -.148E+01 -.596E+01   -.144E-01 0.304E-02 -.766E-02
   0.688E+01 -.283E+01 -.974E+02   -.669E+01 0.298E+01 0.104E+03   -.169E+00 -.599E-01 -.583E+01   -.129E-01 0.636E-03 -.387E-02
   -.432E+02 -.257E+01 -.100E+03   0.432E+02 0.745E+00 0.107E+03   0.113E+00 0.148E+01 -.596E+01   0.144E-01 -.307E-02 -.758E-02
   -.460E+02 0.597E+01 -.103E+03   0.461E+02 -.471E+01 0.110E+03   0.828E-01 -.943E+00 -.632E+01   0.149E-01 0.455E-02 -.834E-02
   -.688E+01 0.285E+01 -.974E+02   0.669E+01 -.300E+01 0.104E+03   0.170E+00 0.610E-01 -.583E+01   0.129E-01 -.530E-03 -.387E-02
   -.674E-02 -.865E-02 0.139E+03   0.786E-02 0.922E-02 -.141E+03   -.141E-02 -.824E-04 0.221E+01   0.421E-04 -.264E-05 0.121E-01
   0.305E+01 0.328E+02 -.731E+02   -.321E+01 -.322E+02 0.799E+02   0.118E+00 -.620E+00 -.612E+01   -.562E-03 0.109E-03 0.382E-02
   -.304E+01 -.328E+02 -.731E+02   0.320E+01 0.322E+02 0.800E+02   -.118E+00 0.616E+00 -.612E+01   0.679E-03 -.489E-04 0.385E-02
   0.306E+02 0.374E+01 -.591E+02   -.287E+02 -.413E+01 0.638E+02   -.161E+01 0.377E+00 -.421E+01   -.135E-01 0.106E-02 0.535E-02
   0.170E+02 0.166E+02 -.982E+02   -.174E+02 -.170E+02 0.106E+03   0.288E+00 0.345E+00 -.649E+01   -.118E-01 0.439E-02 0.313E-02
   0.184E+02 -.166E+02 -.973E+02   -.188E+02 0.169E+02 0.105E+03   0.244E+00 -.297E+00 -.656E+01   -.121E-01 -.379E-02 0.342E-02
   -.306E+02 -.376E+01 -.592E+02   0.287E+02 0.416E+01 0.639E+02   0.161E+01 -.378E+00 -.422E+01   0.135E-01 -.139E-02 0.536E-02
   -.184E+02 0.166E+02 -.973E+02   0.188E+02 -.169E+02 0.105E+03   -.244E+00 0.296E+00 -.656E+01   0.121E-01 0.388E-02 0.342E-02
   -.170E+02 -.166E+02 -.982E+02   0.174E+02 0.170E+02 0.106E+03   -.287E+00 -.344E+00 -.649E+01   0.117E-01 -.432E-02 0.311E-02
   0.254E+03 0.247E+01 0.133E+03   -.272E+03 -.270E+01 -.146E+03   0.158E+02 0.174E+00 0.110E+02   -.138E-01 -.134E-01 0.291E-02
   0.354E+02 0.303E+02 0.968E+02   -.363E+02 -.298E+02 -.104E+03   0.482E+00 -.489E+00 0.611E+01   -.133E-01 0.311E-02 -.230E-02
   0.382E+02 -.336E+02 0.995E+02   -.395E+02 0.331E+02 -.107E+03   0.922E+00 0.422E+00 0.644E+01   -.130E-01 -.194E-02 -.339E-02
   -.130E+00 -.332E-02 0.930E+02   0.145E+00 0.376E-02 -.983E+02   -.112E-01 -.361E-03 0.435E+01   -.960E-04 -.822E-04 0.412E-03
   -.289E+01 0.167E+02 0.105E+03   0.304E+01 -.172E+02 -.113E+03   -.711E-01 0.358E+00 0.652E+01   0.388E-03 0.624E-02 -.795E-04
   0.289E+01 -.167E+02 0.105E+03   -.303E+01 0.172E+02 -.113E+03   0.703E-01 -.359E+00 0.652E+01   -.512E-03 -.617E-02 -.868E-04
   -.254E+03 -.247E+01 0.133E+03   0.272E+03 0.270E+01 -.146E+03   -.158E+02 -.185E+00 0.110E+02   0.138E-01 0.146E-01 0.305E-02
   -.382E+02 0.335E+02 0.995E+02   0.396E+02 -.331E+02 -.107E+03   -.923E+00 -.431E+00 0.644E+01   0.131E-01 0.199E-02 -.340E-02
   -.354E+02 -.303E+02 0.968E+02   0.363E+02 0.298E+02 -.104E+03   -.485E+00 0.483E+00 0.611E+01   0.133E-01 -.307E-02 -.228E-02
   0.388E+02 -.209E+02 0.134E+03   -.395E+02 0.202E+02 -.140E+03   0.657E+00 0.272E+00 0.609E+01   -.164E-01 -.140E-02 0.912E-02
   0.385E+02 0.203E+02 0.132E+03   -.392E+02 -.194E+02 -.139E+03   0.668E+00 -.531E+00 0.608E+01   -.164E-01 0.653E-03 0.914E-02
   0.701E+01 -.281E+01 0.107E+03   -.677E+01 0.297E+01 -.114E+03   -.188E+00 -.951E-01 0.608E+01   -.130E-01 0.452E-03 0.493E-02
   -.283E+00 0.262E+01 0.106E+03   0.318E+00 -.323E+01 -.113E+03   -.259E-01 0.386E+00 0.635E+01   -.866E-03 -.244E-02 0.865E-02
   0.303E+00 -.262E+01 0.106E+03   -.339E+00 0.324E+01 -.113E+03   0.269E-01 -.387E+00 0.635E+01   0.702E-03 0.239E-02 0.868E-02
   -.172E-02 0.500E-02 0.100E+03   0.188E-02 -.533E-02 -.107E+03   -.796E-04 0.264E-04 0.610E+01   -.673E-04 0.458E-04 0.462E-02
   -.385E+02 -.203E+02 0.132E+03   0.392E+02 0.194E+02 -.139E+03   -.672E+00 0.536E+00 0.608E+01   0.165E-01 -.698E-03 0.907E-02
   -.388E+02 0.209E+02 0.133E+03   0.395E+02 -.202E+02 -.140E+03   -.655E+00 -.273E+00 0.609E+01   0.165E-01 0.137E-02 0.920E-02
   -.700E+01 0.279E+01 0.107E+03   0.677E+01 -.294E+01 -.114E+03   0.188E+00 0.925E-01 0.608E+01   0.131E-01 -.344E-03 0.494E-02
   0.313E+02 0.219E+01 -.996E+02   -.321E+02 -.234E+01 0.108E+03   0.796E+00 0.118E+00 -.683E+01   -.179E-01 -.446E-03 0.123E-01
   0.679E+01 0.185E+02 -.944E+02   -.641E+01 -.185E+02 0.102E+03   -.332E+00 -.178E+00 -.625E+01   -.152E-01 -.270E-03 0.605E-02
   0.681E+01 -.191E+02 -.920E+02   -.645E+01 0.190E+02 0.990E+02   -.306E+00 0.227E+00 -.610E+01   -.146E-01 0.570E-03 0.632E-02
   0.817E-02 -.138E-01 -.105E+03   -.861E-02 0.146E-01 0.113E+03   0.543E-03 -.187E-03 -.666E+01   -.681E-04 -.401E-04 0.452E-02
   -.220E+00 0.479E+01 -.969E+02   0.200E+00 -.464E+01 0.104E+03   0.190E-01 -.861E-01 -.621E+01   0.538E-03 0.153E-02 0.381E-02
   0.220E+00 -.478E+01 -.969E+02   -.200E+00 0.462E+01 0.104E+03   -.189E-01 0.864E-01 -.621E+01   -.664E-03 -.148E-02 0.382E-02
   -.313E+02 -.228E+01 -.995E+02   0.321E+02 0.243E+01 0.107E+03   -.796E+00 -.121E+00 -.683E+01   0.180E-01 0.357E-03 0.123E-01
   -.679E+01 0.192E+02 -.920E+02   0.643E+01 -.191E+02 0.990E+02   0.308E+00 -.222E+00 -.611E+01   0.146E-01 -.529E-03 0.633E-02
   -.681E+01 -.185E+02 -.945E+02   0.642E+01 0.185E+02 0.102E+03   0.330E+00 0.178E+00 -.626E+01   0.152E-01 0.321E-03 0.604E-02
   0.546E+02 -.417E+02 -.127E+03   -.566E+02 0.426E+02 0.134E+03   0.153E+01 -.865E+00 -.589E+01   -.156E-01 0.139E-02 -.412E-02
   0.538E+02 0.416E+02 -.126E+03   -.557E+02 -.424E+02 0.133E+03   0.129E+01 0.874E+00 -.592E+01   -.158E-01 -.200E-02 -.564E-02
   0.112E+02 0.208E+00 -.104E+03   -.118E+02 -.247E+00 0.111E+03   0.568E+00 0.303E-01 -.627E+01   -.131E-01 0.939E-03 -.178E-02
   0.281E+01 -.733E+01 -.114E+03   -.297E+01 0.735E+01 0.122E+03   0.964E-01 -.115E-01 -.687E+01   -.376E-03 -.301E-02 -.728E-02
   -.279E+01 0.733E+01 -.114E+03   0.294E+01 -.735E+01 0.122E+03   -.948E-01 0.117E-01 -.687E+01   0.254E-03 0.295E-02 -.730E-02
   0.457E-02 -.371E-02 -.105E+03   -.523E-02 0.414E-02 0.113E+03   0.588E-03 -.495E-03 -.648E+01   -.566E-04 0.548E-04 -.321E-02
   -.539E+02 -.415E+02 -.126E+03   0.557E+02 0.424E+02 0.133E+03   -.129E+01 -.872E+00 -.592E+01   0.158E-01 0.194E-02 -.572E-02
   -.546E+02 0.417E+02 -.127E+03   0.567E+02 -.426E+02 0.134E+03   -.153E+01 0.862E+00 -.589E+01   0.157E-01 -.146E-02 -.412E-02
   -.112E+02 -.225E+00 -.103E+03   0.118E+02 0.265E+00 0.111E+03   -.566E+00 -.311E-01 -.627E+01   0.132E-01 -.817E-03 -.179E-02
   -.242E+01 -.326E+02 0.581E+02   0.257E+01 0.333E+02 -.617E+02   -.118E+00 -.678E+00 0.312E+01   0.508E-03 0.387E-02 0.235E-02
   0.248E+01 0.326E+02 0.581E+02   -.263E+01 -.333E+02 -.617E+02   0.120E+00 0.679E+00 0.312E+01   -.421E-03 -.392E-02 0.238E-02
   -.378E-02 -.174E-01 0.941E+02   0.460E-02 0.189E-01 -.100E+03   -.677E-03 -.145E-02 0.526E+01   0.561E-04 0.542E-04 0.307E-02
   0.247E+02 -.107E+02 0.104E+03   -.253E+02 0.108E+02 -.112E+03   0.379E+00 0.243E-01 0.700E+01   -.146E-01 -.528E-03 0.185E-02
   0.241E+02 0.108E+02 0.107E+03   -.248E+02 -.108E+02 -.115E+03   0.434E+00 -.422E-01 0.717E+01   -.143E-01 -.138E-03 0.193E-02
   0.922E+01 -.226E+00 0.103E+03   -.951E+01 0.206E+00 -.110E+03   0.254E+00 0.193E-01 0.659E+01   -.119E-01 0.672E-03 0.135E-02
   -.241E+02 -.108E+02 0.107E+03   0.248E+02 0.108E+02 -.115E+03   -.432E+00 0.448E-01 0.717E+01   0.142E-01 0.874E-04 0.193E-02
   -.247E+02 0.107E+02 0.104E+03   0.254E+02 -.108E+02 -.112E+03   -.380E+00 -.249E-01 0.701E+01   0.146E-01 0.476E-03 0.187E-02
   -.924E+01 0.204E+00 0.103E+03   0.954E+01 -.182E+00 -.110E+03   -.256E+00 -.219E-01 0.659E+01   0.119E-01 -.571E-03 0.135E-02
 -----------------------------------------------------------------------------------------------
   0.111E-01 -.646E-02 0.125E+02   0.139E-12 0.208E-12 -.298E-12   0.104E-01 -.276E-01 -.198E+01   -.205E-03 0.205E-03 0.370E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01132      5.58355      2.38659        -0.079457      1.350864      0.432426
     -0.01131      9.51129      2.38666         0.077028     -1.332518      0.428052
      3.81981      1.90039      2.34923         0.427983     -0.146829      0.006484
      3.76697      5.67974      2.40012         0.199525     -0.212375      0.052356
      3.76272      9.41902      2.40012         0.178605      0.282652      0.043312
      7.50226      1.87337      2.34923        -0.438167      0.140284      0.003088
      7.55874      5.67618      2.40012        -0.178770     -0.283000      0.042594
      7.55448      9.41550      2.40008        -0.199331      0.211233      0.053318
     -0.00464     -0.08033      0.13709         0.002627      0.385169     -1.147484
      0.00466      3.85397      0.13735        -0.004005     -0.383463     -1.162357
      0.00000      7.54769      0.02763        -0.000615     -0.000429      0.001598
      3.75703     -0.00313     -0.01504         0.255010     -0.059405      0.077183
      3.76060      3.77666     -0.02178         0.280438      0.129424      0.053258
      3.77041      7.54882     -0.00349         0.038518     -0.055110     -0.154908
      7.56084     -0.00286     -0.02179        -0.279686     -0.130189      0.051904
      7.56439      3.77695     -0.01512        -0.258723      0.063791      0.075829
      7.55099      7.54642     -0.00344        -0.037511      0.056311     -0.156774
      1.86481     -0.00357      7.19968        -0.247959     -0.148835     -0.093314
      1.86267      3.77573      7.20020        -0.261189      0.140988     -0.089912
      1.87919      7.54814      7.18798        -0.074576      0.005603      0.008495
      5.66027     -0.00450      7.18985        -0.015712      0.017668     -0.019017
      5.66117      3.77832      7.18987         0.018462     -0.018867     -0.019431
      5.66073      7.54762      7.18745         0.000539      0.000402      0.013893
      9.45861     -0.00171      7.19998         0.257372     -0.146644     -0.082296
      9.45671      3.77730      7.19968         0.245951      0.149374     -0.094010
      9.44230      7.54695      7.18795         0.081014     -0.002174      0.010847
      1.97223      1.89175      4.81453        -0.305798     -0.055048      0.459167
      1.87622      5.66571      4.79064         0.226165     -0.076548      0.090566
      1.87676      9.43318      4.78391         0.170206      0.092632      0.122813
      5.66072      1.88692      4.80590        -0.002653     -0.000125      0.354738
      5.66194      5.66610      4.78787        -0.060383     -0.182881     -0.010984
      5.65948      9.42915      4.78789         0.060543      0.183180     -0.011634
      9.34918      1.88200      4.81414         0.307034      0.056658      0.468198
      9.44468      5.66210      4.78395        -0.170635     -0.091902      0.121669
      9.44519      9.42953      4.79072        -0.225559      0.075556      0.089827
      0.00007      1.88688      0.30514        -0.000477      0.000710     -0.396486
     -0.00690      5.69505      0.38592         0.020055     -0.184765     -0.083645
      0.00694      9.40042      0.38604        -0.020111      0.177784     -0.085468
      3.77966      1.88943      0.41381         0.088058     -0.008841     -0.201429
      3.77547      5.65535      0.41656         0.009362      0.057261      0.023771
      3.77612      9.43910      0.41613         0.006034     -0.015537      0.061862
      7.54180      1.88437      0.41385        -0.087064      0.010172     -0.200944
      7.54532      5.65616      0.41613        -0.005944      0.014497      0.061881
      7.54597      9.43992      0.41654        -0.009532     -0.057490      0.024152
     -0.02091     -0.07053      1.92615         0.023160      0.551823      0.403161
      0.02099      3.84466      1.92593        -0.024154     -0.564391      0.411793
     -0.00001      7.54768      1.94663        -0.000036     -0.000534      0.093096
      3.75214      0.02437      2.00135        -0.197089     -0.202617     -0.050456
      3.75759      3.75720      1.99833        -0.201150      0.149424      0.007393
      3.77507      7.54594      1.98228        -0.012883      0.079417      0.026124
      7.56374      0.01660      1.99828         0.202193     -0.147282      0.008963
      7.56920      3.74947      2.00134         0.198571      0.201173     -0.049293
      7.54637      7.54931      1.98228         0.012692     -0.079725      0.026194
      0.00004      1.88686      4.47241        -0.000576      0.000578      0.413077
      0.00257      5.66303      4.39385        -0.028500     -0.085588     -0.196637
     -0.00258      9.43220      4.39386         0.027582      0.084985     -0.196113
      3.78190      1.87906      4.37933         0.047663      0.042105     -0.108828
      3.77716      5.65835      4.37741        -0.019694      0.036392      0.049464
      3.77804      9.43622      4.37784        -0.076850     -0.036798      0.011805
      7.53934      1.89479      4.37940        -0.042376     -0.041484     -0.109236
      7.54339      5.65903      4.37785         0.077187      0.036730      0.011753
      7.54428      9.43690      4.37739         0.019807     -0.036114      0.049875
      1.88168      1.90168      2.78266        -0.071835     -0.042597     -0.388528
      1.90974      5.65978      2.81210        -0.376004     -0.016708     -0.044568
      1.90335      9.44043      2.80969        -0.314268      0.022765     -0.013665
      5.66074      1.88691      2.83210         0.002601      0.000016     -0.274830
      5.65920      5.65582      2.80657         0.067648     -0.015208     -0.048461
      5.66224      9.43943      2.80657        -0.067538      0.015353     -0.048382
      9.43950      1.87202      2.78299         0.077335      0.044208     -0.393407
      9.41805      5.65491      2.80973         0.315594     -0.023439     -0.014774
      9.41167      9.43553      2.81207         0.374884      0.016342     -0.043772
      1.88941      0.01863      5.18382         0.078489     -0.380879      0.059539
      1.89003      3.75829      5.18448         0.093606      0.317993      0.048927
      1.88951      7.54672      5.20115         0.005503      0.053409     -0.040792
      5.66236      0.00929      5.19892         0.004949     -0.180793      0.031290
      5.65906      3.76452      5.19892        -0.004858      0.181253      0.031574
      5.66072      7.54763      5.20223        -0.000028     -0.000197     -0.011247
      9.43141      0.01554      5.18453        -0.094468     -0.315288      0.047047
      9.43200      3.75517      5.18380        -0.078328      0.378406      0.059006
      9.43193      7.54852      5.20114        -0.005790     -0.054041     -0.041274
      1.87125      1.88834      6.75169         0.099310     -0.015015      0.203700
      1.88832      5.66106      6.76809        -0.005265     -0.180902      0.026087
      1.88808      9.43373      6.76872        -0.005908      0.205807     -0.006661
      5.66072      1.88689      6.76782         0.000080      0.000600      0.103596
      5.66068      5.65824      6.77051         0.002593      0.059699      0.008303
      5.66075      9.43703      6.77050        -0.002646     -0.060071      0.008315
      9.45018      1.88544      6.75172        -0.099531      0.017582      0.201025
      9.43335      5.66157      6.76871         0.006058     -0.208338     -0.006575
      9.43312      9.43419      6.76809         0.005002      0.180802      0.024908
      1.89923     -0.00048      9.16595        -0.339135     -0.107609      0.097200
      1.90166      3.77482      9.16537        -0.396871      0.118955      0.096789
      1.89431      7.54614      9.16365         0.007700     -0.003342      0.006942
      5.66159      0.00046      9.16806        -0.044842      0.005976      0.048249
      5.65987      3.77335      9.16806         0.045109     -0.005724      0.048542
      5.66072      7.54763      9.16536        -0.000070     -0.000011      0.045562
      9.41974     -0.00103      9.16539         0.395594     -0.118156      0.095343
      9.42217      3.77433      9.16596         0.341737      0.107648      0.097712
      9.42713      7.54914      9.16366        -0.007827      0.003564      0.006826
     -0.00145      0.01927      7.58744         0.019693     -0.018757      0.015826
      0.00147      3.75455      7.58736        -0.021717      0.019045      0.016836
      0.00001      7.54763      7.58868         0.000070     -0.000034     -0.125171
      3.78144      0.00258      7.59808        -0.265909      0.045488      0.011509
      3.78088      3.77145      7.59866        -0.238890     -0.044524     -0.017438
      3.77620      7.54759      7.59760        -0.015578      0.002880      0.030186
      7.54056      0.00236      7.59867         0.238837      0.044982     -0.018350
      7.53998      3.77124      7.59808         0.267218     -0.045409      0.011445
      7.54523      7.54767      7.59760         0.015480     -0.003058      0.030286
 -----------------------------------------------------------------------------------
    total drift:                                0.003135     -0.007624     -0.034469


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.69087251 eV

  energy  without entropy=    -1172.69087251  energy(sigma->0) =    -1172.69087251
 
 d Force = 0.1860314E+00[-0.276E-01, 0.400E+00]  d Energy = 0.1857947E+00 0.237E-03
 d Force =-0.2757147E+02[-0.317E+02,-0.234E+02]  d Ewald  =-0.2759160E+02 0.201E-01


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


    POTLOK:  cpu time    2.8691: real time    2.8917


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




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


    WAVPRE:  cpu time    0.0376: real time    3.7279
    FEWALD:  cpu time    0.0047: real time    0.0047

 real space projection operators:
  total allocation   :      26216.75 KBytes
  max/ min on nodes  :       2192.23       2173.16

    ORTHCH:  cpu time    0.3998: real time    0.4005
     LOOP+:  cpu time  744.5577: real time  761.9718


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


    POTLOK:  cpu time    0.3211: real time    0.9690
    SETDIJ:  cpu time    2.4325: real time    2.4445
     EDDAV:  cpu time   57.9585: real time   59.6592
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1230
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8359: real time   63.1980

 eigenvalue-minimisations  :  2632
 total energy-change (2. order) : 0.5794379E-01  (-0.4620191E+00)
 number of electron     851.9999739 magnetization       4.0000001
 augmentation part      163.9483993 magnetization       0.8722687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26054.08209461
  -exchange      EXHF   =      2657.74282023
  -V(xc)+E(xc)   XCENC  =      3212.57899571
  PAW double counting   =    103514.96536792  -102562.61962275
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13541.43522875
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.63293300 eV

  energy without entropy =    -1172.63293300  energy(sigma->0) =    -1172.63293300
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3152: real time    0.3177
    SETDIJ:  cpu time    2.4294: real time    2.4422
     EDDAV:  cpu time   58.7299: real time   59.4141
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1226
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.5996: real time   62.2992

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.1512279E+00  (-0.1098250E+00)
 number of electron     851.9999738 magnetization       4.0000001
 augmentation part      163.9608630 magnetization       0.8732257

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26052.96769789
  -exchange      EXHF   =      2657.69891011
  -V(xc)+E(xc)   XCENC  =      3212.54041805
  PAW double counting   =    103495.87297209  -102543.68254938
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13542.46304318
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.78416094 eV

  energy without entropy =    -1172.78416094  energy(sigma->0) =    -1172.78416094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3201: real time    0.3205
    SETDIJ:  cpu time    2.4325: real time    2.4409
     EDDAV:  cpu time   59.7097: real time   61.7070
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1200
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.5841: real time   64.5912

 eigenvalue-minimisations  :  2968
 total energy-change (2. order) :-0.1812497E-01  (-0.1200496E-01)
 number of electron     851.9999737 magnetization       4.0000001
 augmentation part      163.9666034 magnetization       0.8725094

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26052.12821969
  -exchange      EXHF   =      2657.69281148
  -V(xc)+E(xc)   XCENC  =      3212.52650511
  PAW double counting   =    103472.62227879  -102520.53173765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.20075320
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80228592 eV

  energy without entropy =    -1172.80228592  energy(sigma->0) =    -1172.80228592
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3149: real time    0.3180
    SETDIJ:  cpu time    2.4284: real time    2.4408
     EDDAV:  cpu time   58.4849: real time   60.3258
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1180: real time    0.1193
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.3485: real time   63.2062

 eigenvalue-minimisations  :  3184
 total energy-change (2. order) : 0.4332753E-03  (-0.6314572E-03)
 number of electron     851.9999737 magnetization       4.0000001
 augmentation part      163.9661257 magnetization       0.8723741

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26051.68315709
  -exchange      EXHF   =      2657.69080732
  -V(xc)+E(xc)   XCENC  =      3212.51852239
  PAW double counting   =    103458.21563455  -102506.22638875
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.53410031
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80185264 eV

  energy without entropy =    -1172.80185264  energy(sigma->0) =    -1172.80185264
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3166: real time    0.3197
    SETDIJ:  cpu time    2.3792: real time    2.4444
     EDDAV:  cpu time   61.0571: real time   61.8127
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1310: real time    0.1317
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.8863: real time   64.7107

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) : 0.2294675E-03  (-0.1189391E-03)
 number of electron     851.9999737 magnetization       4.0000001
 augmentation part      163.9653161 magnetization       0.8719888

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26051.48028169
  -exchange      EXHF   =      2657.69760715
  -V(xc)+E(xc)   XCENC  =      3212.51560450
  PAW double counting   =    103450.31502538  -102498.37956421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.68684356
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80162317 eV

  energy without entropy =    -1172.80162317  energy(sigma->0) =    -1172.80162317
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3209
    SETDIJ:  cpu time    2.4446: real time    2.4468
     EDDAV:  cpu time   58.8194: real time   59.3775
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1237: real time    0.1237
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.7102: real time   62.2720

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.3379950E-04  (-0.4374552E-04)
 number of electron     851.9999736 magnetization       4.0000001
 augmentation part      163.9651290 magnetization       0.8718157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26051.37516913
  -exchange      EXHF   =      2657.70041940
  -V(xc)+E(xc)   XCENC  =      3212.51399421
  PAW double counting   =    103446.09856159  -102494.18989913
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.76632557
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80158937 eV

  energy without entropy =    -1172.80158937  energy(sigma->0) =    -1172.80158937
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3194
    SETDIJ:  cpu time    2.4573: real time    2.4583
     EDDAV:  cpu time   59.9744: real time   60.5966
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1233: real time    0.1234
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8764: real time   63.5001

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1090666E-04  (-0.1195244E-04)
 number of electron     851.9999736 magnetization       4.0000001
 augmentation part      163.9649947 magnetization       0.8718237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26051.32307918
  -exchange      EXHF   =      2657.70113140
  -V(xc)+E(xc)   XCENC  =      3212.51315267
  PAW double counting   =    103443.80283269  -102491.90661025
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.80583506
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80157847 eV

  energy without entropy =    -1172.80157847  energy(sigma->0) =    -1172.80157847
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration      9(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3255: real time    0.3275
    SETDIJ:  cpu time    2.4315: real time    2.4486
     EDDAV:  cpu time   57.2254: real time   58.1497
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.9836: real time   60.9272

 eigenvalue-minimisations  :  1992
 total energy-change (2. order) : 0.6148854E-05  (-0.2210835E-05)
 number of electron     851.9999736 magnetization       4.0000001
 augmentation part      163.9649947 magnetization       0.8718237

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57930.60029362
  -Hartree energ DENC   =    -26051.29041838
  -exchange      EXHF   =      2657.70199976
  -V(xc)+E(xc)   XCENC  =      3212.51270646
  PAW double counting   =    103442.53282376  -102490.64285069
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.83266247
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.80157232 eV

  energy without entropy =    -1172.80157232  energy(sigma->0) =    -1172.80157232
  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 -72.2129       2 -72.2127       3 -72.4030       4 -72.4883       5 -72.5158
       6 -72.4036       7 -72.5159       8 -72.4883       9 -72.2024      10 -72.2032
      11 -72.2696      12 -72.5062      13 -72.4920      14 -72.5248      15 -72.4919
      16 -72.5064      17 -72.5249      18 -72.5542      19 -72.5459      20 -72.5035
      21 -72.4782      22 -72.4783      23 -72.4990      24 -72.5459      25 -72.5549
      26 -72.5034      27 -72.4913      28 -72.5027      29 -72.5212      30 -72.5059
      31 -72.4837      32 -72.4837      33 -72.4923      34 -72.5214      35 -72.5028
      36 -65.0136      37 -64.2891      38 -64.2901      39 -64.2668      40 -64.1737
      41 -64.1967      42 -64.2670      43 -64.1970      44 -64.1738      45 -64.0654
      46 -64.0679      47 -63.6894      48 -64.2041      49 -64.2456      50 -64.2763
      51 -64.2467      52 -64.2043      53 -64.2764      54 -65.1139      55 -64.1750
      56 -64.1749      57 -64.3673      58 -64.1284      59 -64.1534      60 -64.3676
      61 -64.1533      62 -64.1284      63 -65.2312      64 -64.1808      65 -64.1720
      66 -64.3941      67 -64.1383      68 -64.1382      69 -65.2352      70 -64.1722
      71 -64.1807      72 -64.1555      73 -64.1700      74 -64.1704      75 -64.1448
      76 -64.1448      77 -64.1802      78 -64.1709      79 -64.1557      80 -64.1707
      81 -64.3769      82 -64.2054      83 -64.2009      84 -64.1999      85 -64.1697
      86 -64.1698      87 -64.3771      88 -64.2015      89 -64.2047      90 -64.1817
      91 -64.1937      92 -64.1516      93 -64.1088      94 -64.1093      95 -64.1649
      96 -64.1932      97 -64.1820      98 -64.1514      99 -64.0776     100 -64.0789
     101 -64.0729     102 -64.1810     103 -64.1891     104 -64.1625     105 -64.1898
     106 -64.1816     107 -64.1621
 
 
 
 E-fermi :   2.4062     XC(G=0):  -8.7457     alpha+bet :-12.3988

 Fermi energy:         2.4062191470

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5144      1.00000
      2     -58.5134      1.00000
      3     -58.5063      1.00000
      4     -58.5055      1.00000
      5     -58.4972      1.00000
      6     -58.4931      1.00000
      7     -58.4820      1.00000
      8     -58.4817      1.00000
      9     -58.4809      1.00000
     10     -58.4761      1.00000
     11     -58.4754      1.00000
     12     -58.4674      1.00000
     13     -58.4672      1.00000
     14     -58.4630      1.00000
     15     -58.4628      1.00000
     16     -58.4619      1.00000
     17     -58.4610      1.00000
     18     -58.4591      1.00000
     19     -58.4538      1.00000
     20     -58.4534      1.00000
     21     -58.4472      1.00000
     22     -58.4462      1.00000
     23     -58.4453      1.00000
     24     -58.4444      1.00000
     25     -58.4411      1.00000
     26     -58.4384      1.00000
     27     -58.4280      1.00000
     28     -58.4269      1.00000
     29     -58.3669      1.00000
     30     -58.3659      1.00000
     31     -58.2525      1.00000
     32     -58.2093      1.00000
     33     -58.2078      1.00000
     34     -58.1716      1.00000
     35     -58.1708      1.00000
     36     -33.3146      1.00000
     37     -33.3115      1.00000
     38     -33.3091      1.00000
     39     -33.3026      1.00000
     40     -33.3005      1.00000
     41     -33.3004      1.00000
     42     -33.2836      1.00000
     43     -33.2783      1.00000
     44     -33.2774      1.00000
     45     -33.2472      1.00000
     46     -33.2468      1.00000
     47     -33.2444      1.00000
     48     -33.2418      1.00000
     49     -33.2304      1.00000
     50     -33.2289      1.00000
     51     -33.2258      1.00000
     52     -33.2256      1.00000
     53     -33.2207      1.00000
     54     -33.2119      1.00000
     55     -33.2076      1.00000
     56     -33.1975      1.00000
     57     -33.1930      1.00000
     58     -33.1913      1.00000
     59     -33.1778      1.00000
     60     -33.1681      1.00000
     61     -33.1627      1.00000
     62     -33.1546      1.00000
     63     -33.1391      1.00000
     64     -33.1348      1.00000
     65     -33.1261      1.00000
     66     -33.1223      1.00000
     67     -33.1167      1.00000
     68     -33.1090      1.00000
     69     -33.1041      1.00000
     70     -33.1028      1.00000
     71     -33.1009      1.00000
     72     -33.1004      1.00000
     73     -33.0961      1.00000
     74     -33.0940      1.00000
     75     -33.0931      1.00000
     76     -33.0914      1.00000
     77     -33.0910      1.00000
     78     -33.0871      1.00000
     79     -33.0838      1.00000
     80     -33.0833      1.00000
     81     -33.0823      1.00000
     82     -33.0783      1.00000
     83     -33.0742      1.00000
     84     -33.0722      1.00000
     85     -33.0625      1.00000
     86     -33.0623      1.00000
     87     -33.0591      1.00000
     88     -33.0573      1.00000
     89     -33.0530      1.00000
     90     -33.0498      1.00000
     91     -33.0379      1.00000
     92     -33.0361      1.00000
     93     -33.0341      1.00000
     94     -33.0316      1.00000
     95     -33.0289      1.00000
     96     -33.0282      1.00000
     97     -33.0251      1.00000
     98     -33.0234      1.00000
     99     -33.0180      1.00000
    100     -33.0025      1.00000
    101     -33.0017      1.00000
    102     -32.9929      1.00000
    103     -32.9899      1.00000
    104     -32.9879      1.00000
    105     -32.9785      1.00000
    106     -32.9738      1.00000
    107     -32.9715      1.00000
    108     -32.9698      1.00000
    109     -32.9676      1.00000
    110     -32.9625      1.00000
    111     -32.9616      1.00000
    112     -32.9553      1.00000
    113     -32.9508      1.00000
    114     -32.9495      1.00000
    115     -32.9432      1.00000
    116     -32.9357      1.00000
    117     -32.9309      1.00000
    118     -32.9302      1.00000
    119     -32.9288      1.00000
    120     -32.9248      1.00000
    121     -32.9225      1.00000
    122     -32.9221      1.00000
    123     -32.9124      1.00000
    124     -32.9029      1.00000
    125     -32.8990      1.00000
    126     -32.8821      1.00000
    127     -32.8774      1.00000
    128     -32.8756      1.00000
    129     -32.8642      1.00000
    130     -32.8323      1.00000
    131     -32.8258      1.00000
    132     -32.8040      1.00000
    133     -32.8037      1.00000
    134     -32.7936      1.00000
    135     -32.7367      1.00000
    136     -32.7353      1.00000
    137     -32.7332      1.00000
    138     -32.7013      1.00000
    139     -32.6833      1.00000
    140     -32.6740      1.00000
    141     -17.4793      1.00000
    142     -17.1792      1.00000
    143     -17.1376      1.00000
    144     -17.0093      1.00000
    145     -16.8537      1.00000
    146     -16.7951      1.00000
    147     -16.7723      1.00000
    148     -16.7451      1.00000
    149     -16.6739      1.00000
    150     -16.6098      1.00000
    151     -16.5963      1.00000
    152     -16.5600      1.00000
    153     -16.5399      1.00000
    154     -16.4348      1.00000
    155     -16.3342      1.00000
    156     -16.2959      1.00000
    157     -16.2758      1.00000
    158     -16.2462      1.00000
    159     -16.1105      1.00000
    160     -16.0865      1.00000
    161     -16.0507      1.00000
    162     -16.0226      1.00000
    163     -15.9949      1.00000
    164     -15.9756      1.00000
    165     -15.9642      1.00000
    166     -15.9573      1.00000
    167     -15.9501      1.00000
    168     -15.9493      1.00000
    169     -15.9427      1.00000
    170     -15.9327      1.00000
    171     -15.9150      1.00000
    172     -15.9106      1.00000
    173     -15.9055      1.00000
    174     -15.8971      1.00000
    175     -15.8905      1.00000
    176     -15.8788      1.00000
    177     -15.8715      1.00000
    178     -15.8563      1.00000
    179     -15.8436      1.00000
    180     -15.8169      1.00000
    181     -15.8113      1.00000
    182     -15.7720      1.00000
    183     -15.7583      1.00000
    184     -15.7211      1.00000
    185     -15.6829      1.00000
    186     -15.6710      1.00000
    187     -15.6657      1.00000
    188     -15.6569      1.00000
    189     -15.6335      1.00000
    190     -15.6299      1.00000
    191     -15.6123      1.00000
    192     -15.5920      1.00000
    193     -15.5907      1.00000
    194     -15.5748      1.00000
    195     -15.5730      1.00000
    196     -15.5436      1.00000
    197     -15.5420      1.00000
    198     -15.5385      1.00000
    199     -15.5237      1.00000
    200     -15.5220      1.00000
    201     -15.5106      1.00000
    202     -15.4910      1.00000
    203     -15.4870      1.00000
    204     -15.4758      1.00000
    205     -15.4643      1.00000
    206     -15.4062      1.00000
    207     -15.4058      1.00000
    208     -15.3873      1.00000
    209     -15.3727      1.00000
    210     -15.3700      1.00000
    211     -15.2764      1.00000
    212     -15.0811      1.00000
    213      -3.0808      1.00000
    214      -3.0621      1.00000
    215      -3.0550      1.00000
    216      -3.0480      1.00000
    217      -3.0127      1.00000
    218      -3.0037      1.00000
    219      -3.0032      1.00000
    220      -2.9855      1.00000
    221      -2.9837      1.00000
    222      -2.9671      1.00000
    223      -2.9550      1.00000
    224      -2.9412      1.00000
    225      -2.9360      1.00000
    226      -2.9308      1.00000
    227      -2.9163      1.00000
    228      -2.9088      1.00000
    229      -2.8778      1.00000
    230      -2.8484      1.00000
    231      -2.8368      1.00000
    232      -2.8354      1.00000
    233      -2.7196      1.00000
    234      -2.7172      1.00000
    235      -2.6716      1.00000
    236      -2.6639      1.00000
    237      -2.5433      1.00000
    238      -2.5217      1.00000
    239      -2.4383      1.00000
    240      -2.4123      1.00000
    241      -2.3371      1.00000
    242      -2.2949      1.00000
    243      -2.2724      1.00000
    244      -2.2669      1.00000
    245      -2.2059      1.00000
    246      -2.0863      1.00000
    247      -2.0798      1.00000
    248      -2.0685      1.00000
    249      -2.0174      1.00000
    250      -2.0065      1.00000
    251      -1.9901      1.00000
    252      -1.9602      1.00000
    253      -1.9575      1.00000
    254      -1.9467      1.00000
    255      -1.9429      1.00000
    256      -1.9177      1.00000
    257      -1.9075      1.00000
    258      -1.9051      1.00000
    259      -1.9031      1.00000
    260      -1.9006      1.00000
    261      -1.8939      1.00000
    262      -1.8818      1.00000
    263      -1.8653      1.00000
    264      -1.8495      1.00000
    265      -1.8427      1.00000
    266      -1.8160      1.00000
    267      -1.8144      1.00000
    268      -1.7978      1.00000
    269      -1.7815      1.00000
    270      -1.7586      1.00000
    271      -1.7358      1.00000
    272      -1.7171      1.00000
    273      -1.6587      1.00000
    274      -1.6424      1.00000
    275      -1.6308      1.00000
    276      -1.5173      1.00000
    277      -1.5046      1.00000
    278      -1.4711      1.00000
    279      -1.4589      1.00000
    280      -1.4583      1.00000
    281      -1.4490      1.00000
    282      -1.4420      1.00000
    283      -1.4033      1.00000
    284      -1.3986      1.00000
    285      -1.3408      1.00000
    286      -1.3387      1.00000
    287      -1.3283      1.00000
    288      -1.2659      1.00000
    289      -1.2515      1.00000
    290      -1.2376      1.00000
    291      -1.2251      1.00000
    292      -1.2211      1.00000
    293      -1.2009      1.00000
    294      -1.1934      1.00000
    295      -1.1931      1.00000
    296      -1.1764      1.00000
    297      -1.1740      1.00000
    298      -1.1722      1.00000
    299      -1.1649      1.00000
    300      -1.1612      1.00000
    301      -1.1570      1.00000
    302      -1.1349      1.00000
    303      -1.1304      1.00000
    304      -1.1201      1.00000
    305      -1.1188      1.00000
    306      -1.1030      1.00000
    307      -1.0937      1.00000
    308      -1.0753      1.00000
    309      -1.0638      1.00000
    310      -1.0519      1.00000
    311      -1.0509      1.00000
    312      -1.0423      1.00000
    313      -1.0416      1.00000
    314      -1.0290      1.00000
    315      -1.0263      1.00000
    316      -1.0014      1.00000
    317      -0.9915      1.00000
    318      -0.9826      1.00000
    319      -0.9002      1.00000
    320      -0.8936      1.00000
    321      -0.8582      1.00000
    322      -0.8426      1.00000
    323      -0.8189      1.00000
    324      -0.7459      1.00000
    325      -0.7358      1.00000
    326      -0.7305      1.00000
    327      -0.5809      1.00000
    328      -0.5373      1.00000
    329      -0.5147      1.00000
    330      -0.4148      1.00000
    331      -0.2906      1.00000
    332      -0.2398      1.00000
    333      -0.2374      1.00000
    334      -0.2171      1.00000
    335      -0.1959      1.00000
    336      -0.1694      1.00000
    337      -0.1535      1.00000
    338      -0.1492      1.00000
    339      -0.1283      1.00000
    340      -0.1224      1.00000
    341      -0.1134      1.00000
    342      -0.1082      1.00000
    343      -0.1039      1.00000
    344      -0.1002      1.00000
    345      -0.0819      1.00000
    346      -0.0356      1.00000
    347      -0.0342      1.00000
    348       0.0039      1.00000
    349       0.0319      1.00000
    350       0.1165      1.00000
    351       0.2140      1.00000
    352       0.2814      1.00000
    353       0.3105      1.00000
    354       0.3886      1.00000
    355       0.3942      1.00000
    356       0.4037      1.00000
    357       0.4409      1.00000
    358       0.4440      1.00000
    359       0.4489      1.00000
    360       0.4558      1.00000
    361       0.4629      1.00000
    362       0.4632      1.00000
    363       0.5053      1.00000
    364       0.5223      1.00000
    365       0.5274      1.00000
    366       0.5414      1.00000
    367       0.5463      1.00000
    368       0.5531      1.00000
    369       0.6027      1.00000
    370       0.6336      1.00000
    371       0.6580      1.00000
    372       0.6985      1.00000
    373       0.7033      1.00000
    374       0.7428      1.00000
    375       0.7430      1.00000
    376       0.7977      1.00000
    377       0.8473      1.00000
    378       0.8754      1.00000
    379       0.9729      1.00000
    380       1.0129      1.00000
    381       1.0799      1.00000
    382       1.0931      1.00000
    383       1.1061      1.00000
    384       1.1531      1.00000
    385       1.1774      1.00000
    386       1.1863      1.00000
    387       1.2142      1.00000
    388       1.2269      1.00000
    389       1.2359      1.00000
    390       1.2416      1.00000
    391       1.2752      1.00000
    392       1.2784      1.00000
    393       1.2830      1.00000
    394       1.3001      1.00000
    395       1.3084      1.00000
    396       1.3121      1.00000
    397       1.3290      1.00000
    398       1.3302      1.00000
    399       1.3502      1.00000
    400       1.3695      1.00000
    401       1.3821      1.00000
    402       1.3912      1.00000
    403       1.4241      1.00000
    404       1.4259      1.00000
    405       1.4342      1.00000
    406       1.4475      1.00000
    407       1.4482      1.00000
    408       1.4507      1.00000
    409       1.4925      1.00000
    410       1.5142      1.00000
    411       1.5577      1.00000
    412       1.6383      1.00000
    413       1.6508      1.00000
    414       1.6586      1.00000
    415       1.7429      1.00000
    416       1.8548      1.00000
    417       1.8628      1.00000
    418       1.8657      1.00000
    419       1.8913      1.00000
    420       1.9135      1.00000
    421       1.9240      1.00000
    422       1.9461      1.00000
    423       2.0070      1.00000
    424       2.0268      1.00000
    425       2.0332      1.00000
    426       2.0394      1.00000
    427       2.0463      1.00000
    428       2.0689      1.00000
    429       5.9147      0.00000
    430       6.2883      0.00000
    431       6.3519      0.00000
    432       6.7319      0.00000
    433       6.8224      0.00000
    434       6.8546      0.00000
    435       6.8580      0.00000
    436       6.8921      0.00000
    437       6.9078      0.00000
    438       6.9174      0.00000
    439       6.9278      0.00000
    440       6.9309      0.00000
    441       7.0045      0.00000
    442       7.0257      0.00000
    443       7.0400      0.00000
    444       7.0425      0.00000
    445       7.0530      0.00000
    446       7.0614      0.00000
    447       7.0945      0.00000
    448       7.0948      0.00000
    449       7.1024      0.00000
    450       7.1195      0.00000
    451       7.1273      0.00000
    452       7.1293      0.00000
    453       7.1612      0.00000
    454       7.1701      0.00000
    455       7.2008      0.00000
    456       7.2180      0.00000
    457       7.2234      0.00000
    458       7.2303      0.00000
    459       7.2412      0.00000
    460       7.2471      0.00000
    461       7.2647      0.00000
    462       7.2697      0.00000
    463       7.3219      0.00000
    464       7.3305      0.00000
    465       7.3437      0.00000
    466       7.3548      0.00000
    467       7.3600      0.00000
    468       7.3754      0.00000
    469       7.3857      0.00000
    470       7.4059      0.00000
    471       7.4411      0.00000
    472       7.4473      0.00000
    473       7.4616      0.00000
    474       7.4635      0.00000
    475       7.4660      0.00000
    476       7.4734      0.00000
    477       7.4853      0.00000
    478       7.4873      0.00000
    479       7.4956      0.00000
    480       7.5001      0.00000
    481       7.5051      0.00000
    482       7.5170      0.00000
    483       7.5198      0.00000
    484       7.5395      0.00000
    485       7.5512      0.00000
    486       7.5621      0.00000
    487       7.6254      0.00000
    488       7.6484      0.00000
    489       7.6778      0.00000
    490       7.6827      0.00000
    491       7.6891      0.00000
    492       7.7181      0.00000
    493       7.7530      0.00000
    494       7.7856      0.00000
    495       7.8019      0.00000
    496       7.8207      0.00000
    497       7.8630      0.00000
    498       7.8631      0.00000
    499       7.8694      0.00000
    500       7.9165      0.00000
    501       7.9332      0.00000
    502       7.9347      0.00000
    503       7.9607      0.00000
    504       7.9633      0.00000
    505       8.0046      0.00000
    506       8.0554      0.00000
    507       8.0717      0.00000
    508       8.1274      0.00000
    509       8.1816      0.00000
    510       8.1862      0.00000
    511       8.2679      0.00000
    512       8.2719      0.00000
    513       8.3422      0.00000
    514       8.3504      0.00000
    515       8.3699      0.00000
    516       8.3767      0.00000
    517       8.4004      0.00000
    518       8.4044      0.00000
    519       8.4164      0.00000
    520       8.4326      0.00000
    521       8.4385      0.00000
    522       8.4396      0.00000
    523       8.4690      0.00000
    524       8.4845      0.00000
    525       8.4857      0.00000
    526       8.5273      0.00000
    527       8.5481      0.00000
    528       8.5778      0.00000
    529       8.6352      0.00000
    530       8.6481      0.00000
    531       8.6791      0.00000
    532       8.7391      0.00000
    533       8.7520      0.00000
    534       8.7659      0.00000
    535       8.8309      0.00000
    536       8.9193      0.00000
    537       9.0591      0.00000
    538       9.0807      0.00000
    539       9.1220      0.00000
    540       9.1226      0.00000
    541       9.1555      0.00000
    542       9.1993      0.00000
    543       9.2281      0.00000
    544       9.2492      0.00000
    545       9.2751      0.00000
    546       9.5597      0.00000
    547       9.6554      0.00000
    548       9.7281      0.00000
    549       9.7408      0.00000
    550       9.7476      0.00000
    551       9.7604      0.00000
    552       9.7754      0.00000
    553       9.8044      0.00000
    554       9.8092      0.00000
    555       9.8131      0.00000
    556       9.8241      0.00000
    557       9.8835      0.00000
    558       9.8954      0.00000
    559       9.9557      0.00000
    560       9.9655      0.00000
    561      10.0115      0.00000
    562      10.0117      0.00000
    563      10.0354      0.00000
    564      10.0472      0.00000
    565      10.0583      0.00000
    566      10.0678      0.00000
    567      10.1028      0.00000
    568      10.1118      0.00000
 Fermi energy:         2.4062191470

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5197      1.00000
      2     -58.5184      1.00000
      3     -58.5102      1.00000
      4     -58.5088      1.00000
      5     -58.4982      1.00000
      6     -58.4946      1.00000
      7     -58.4911      1.00000
      8     -58.4897      1.00000
      9     -58.4845      1.00000
     10     -58.4827      1.00000
     11     -58.4820      1.00000
     12     -58.4776      1.00000
     13     -58.4770      1.00000
     14     -58.4687      1.00000
     15     -58.4685      1.00000
     16     -58.4644      1.00000
     17     -58.4643      1.00000
     18     -58.4632      1.00000
     19     -58.4630      1.00000
     20     -58.4601      1.00000
     21     -58.4549      1.00000
     22     -58.4543      1.00000
     23     -58.4465      1.00000
     24     -58.4459      1.00000
     25     -58.4423      1.00000
     26     -58.4396      1.00000
     27     -58.4288      1.00000
     28     -58.4282      1.00000
     29     -58.4086      1.00000
     30     -58.4080      1.00000
     31     -58.2536      1.00000
     32     -58.2230      1.00000
     33     -58.2219      1.00000
     34     -58.1836      1.00000
     35     -58.1830      1.00000
     36     -33.3243      1.00000
     37     -33.3226      1.00000
     38     -33.3153      1.00000
     39     -33.3120      1.00000
     40     -33.3041      1.00000
     41     -33.3038      1.00000
     42     -33.2945      1.00000
     43     -33.2815      1.00000
     44     -33.2812      1.00000
     45     -33.2555      1.00000
     46     -33.2523      1.00000
     47     -33.2497      1.00000
     48     -33.2476      1.00000
     49     -33.2349      1.00000
     50     -33.2327      1.00000
     51     -33.2321      1.00000
     52     -33.2307      1.00000
     53     -33.2283      1.00000
     54     -33.2167      1.00000
     55     -33.2123      1.00000
     56     -33.2045      1.00000
     57     -33.1969      1.00000
     58     -33.1963      1.00000
     59     -33.1828      1.00000
     60     -33.1720      1.00000
     61     -33.1699      1.00000
     62     -33.1657      1.00000
     63     -33.1463      1.00000
     64     -33.1417      1.00000
     65     -33.1328      1.00000
     66     -33.1279      1.00000
     67     -33.1237      1.00000
     68     -33.1201      1.00000
     69     -33.1168      1.00000
     70     -33.1105      1.00000
     71     -33.1102      1.00000
     72     -33.1044      1.00000
     73     -33.1009      1.00000
     74     -33.0992      1.00000
     75     -33.0984      1.00000
     76     -33.0949      1.00000
     77     -33.0947      1.00000
     78     -33.0933      1.00000
     79     -33.0876      1.00000
     80     -33.0867      1.00000
     81     -33.0866      1.00000
     82     -33.0862      1.00000
     83     -33.0850      1.00000
     84     -33.0810      1.00000
     85     -33.0777      1.00000
     86     -33.0715      1.00000
     87     -33.0700      1.00000
     88     -33.0647      1.00000
     89     -33.0598      1.00000
     90     -33.0555      1.00000
     91     -33.0454      1.00000
     92     -33.0432      1.00000
     93     -33.0422      1.00000
     94     -33.0390      1.00000
     95     -33.0381      1.00000
     96     -33.0351      1.00000
     97     -33.0341      1.00000
     98     -33.0305      1.00000
     99     -33.0270      1.00000
    100     -33.0240      1.00000
    101     -33.0236      1.00000
    102     -33.0041      1.00000
    103     -33.0001      1.00000
    104     -32.9960      1.00000
    105     -32.9819      1.00000
    106     -32.9813      1.00000
    107     -32.9780      1.00000
    108     -32.9773      1.00000
    109     -32.9742      1.00000
    110     -32.9692      1.00000
    111     -32.9671      1.00000
    112     -32.9592      1.00000
    113     -32.9569      1.00000
    114     -32.9541      1.00000
    115     -32.9539      1.00000
    116     -32.9468      1.00000
    117     -32.9463      1.00000
    118     -32.9440      1.00000
    119     -32.9343      1.00000
    120     -32.9334      1.00000
    121     -32.9308      1.00000
    122     -32.9289      1.00000
    123     -32.9225      1.00000
    124     -32.9045      1.00000
    125     -32.9042      1.00000
    126     -32.8975      1.00000
    127     -32.8843      1.00000
    128     -32.8795      1.00000
    129     -32.8750      1.00000
    130     -32.8579      1.00000
    131     -32.8383      1.00000
    132     -32.8266      1.00000
    133     -32.8041      1.00000
    134     -32.7945      1.00000
    135     -32.7564      1.00000
    136     -32.7540      1.00000
    137     -32.7377      1.00000
    138     -32.7010      1.00000
    139     -32.6911      1.00000
    140     -32.6819      1.00000
    141     -17.1932      1.00000
    142     -16.8311      1.00000
    143     -16.8244      1.00000
    144     -16.7836      1.00000
    145     -16.7437      1.00000
    146     -16.5954      1.00000
    147     -16.5859      1.00000
    148     -16.5674      1.00000
    149     -16.5338      1.00000
    150     -16.5332      1.00000
    151     -16.4911      1.00000
    152     -16.3195      1.00000
    153     -16.2795      1.00000
    154     -16.2316      1.00000
    155     -16.1809      1.00000
    156     -16.0889      1.00000
    157     -16.0340      1.00000
    158     -16.0048      1.00000
    159     -15.9910      1.00000
    160     -15.9677      1.00000
    161     -15.9573      1.00000
    162     -15.9568      1.00000
    163     -15.9410      1.00000
    164     -15.9363      1.00000
    165     -15.9248      1.00000
    166     -15.9231      1.00000
    167     -15.9106      1.00000
    168     -15.9101      1.00000
    169     -15.9023      1.00000
    170     -15.8925      1.00000
    171     -15.8862      1.00000
    172     -15.8714      1.00000
    173     -15.8608      1.00000
    174     -15.8570      1.00000
    175     -15.8437      1.00000
    176     -15.8074      1.00000
    177     -15.8032      1.00000
    178     -15.7518      1.00000
    179     -15.7375      1.00000
    180     -15.7080      1.00000
    181     -15.6811      1.00000
    182     -15.6665      1.00000
    183     -15.6551      1.00000
    184     -15.6488      1.00000
    185     -15.6271      1.00000
    186     -15.6139      1.00000
    187     -15.5862      1.00000
    188     -15.5798      1.00000
    189     -15.5750      1.00000
    190     -15.5693      1.00000
    191     -15.5603      1.00000
    192     -15.5411      1.00000
    193     -15.5359      1.00000
    194     -15.5163      1.00000
    195     -15.5146      1.00000
    196     -15.5060      1.00000
    197     -15.4839      1.00000
    198     -15.4801      1.00000
    199     -15.4765      1.00000
    200     -15.4580      1.00000
    201     -15.4398      1.00000
    202     -15.4046      1.00000
    203     -15.4001      1.00000
    204     -15.3607      1.00000
    205     -15.3520      1.00000
    206     -15.3411      1.00000
    207     -15.1713      1.00000
    208     -15.1260      1.00000
    209     -14.8680      1.00000
    210     -14.7900      1.00000
    211     -14.5962      1.00000
    212     -14.5062      1.00000
    213      -3.0465      1.00000
    214      -3.0394      1.00000
    215      -3.0117      1.00000
    216      -3.0012      1.00000
    217      -2.9969      1.00000
    218      -2.9876      1.00000
    219      -2.9739      1.00000
    220      -2.9623      1.00000
    221      -2.9572      1.00000
    222      -2.9454      1.00000
    223      -2.9319      1.00000
    224      -2.9248      1.00000
    225      -2.9005      1.00000
    226      -2.8960      1.00000
    227      -2.8840      1.00000
    228      -2.8774      1.00000
    229      -2.8385      1.00000
    230      -2.8001      1.00000
    231      -2.7953      1.00000
    232      -2.7107      1.00000
    233      -2.7063      1.00000
    234      -2.6285      1.00000
    235      -2.5751      1.00000
    236      -2.4938      1.00000
    237      -2.3858      1.00000
    238      -2.3768      1.00000
    239      -2.3593      1.00000
    240      -2.3572      1.00000
    241      -2.2726      1.00000
    242      -2.2366      1.00000
    243      -2.2156      1.00000
    244      -2.2094      1.00000
    245      -2.1203      1.00000
    246      -2.0153      1.00000
    247      -1.9782      1.00000
    248      -1.9549      1.00000
    249      -1.9491      1.00000
    250      -1.9316      1.00000
    251      -1.9287      1.00000
    252      -1.9222      1.00000
    253      -1.9115      1.00000
    254      -1.9101      1.00000
    255      -1.9037      1.00000
    256      -1.9017      1.00000
    257      -1.8903      1.00000
    258      -1.8876      1.00000
    259      -1.8668      1.00000
    260      -1.8426      1.00000
    261      -1.8096      1.00000
    262      -1.7965      1.00000
    263      -1.7868      1.00000
    264      -1.7757      1.00000
    265      -1.7585      1.00000
    266      -1.7557      1.00000
    267      -1.7122      1.00000
    268      -1.6830      1.00000
    269      -1.6351      1.00000
    270      -1.6284      1.00000
    271      -1.6212      1.00000
    272      -1.6135      1.00000
    273      -1.6103      1.00000
    274      -1.5083      1.00000
    275      -1.4349      1.00000
    276      -1.4014      1.00000
    277      -1.3711      1.00000
    278      -1.3569      1.00000
    279      -1.3563      1.00000
    280      -1.3360      1.00000
    281      -1.3106      1.00000
    282      -1.2763      1.00000
    283      -1.2645      1.00000
    284      -1.2584      1.00000
    285      -1.2376      1.00000
    286      -1.2342      1.00000
    287      -1.2103      1.00000
    288      -1.2034      1.00000
    289      -1.1895      1.00000
    290      -1.1827      1.00000
    291      -1.1816      1.00000
    292      -1.1808      1.00000
    293      -1.1764      1.00000
    294      -1.1622      1.00000
    295      -1.1525      1.00000
    296      -1.1485      1.00000
    297      -1.1250      1.00000
    298      -1.1229      1.00000
    299      -1.1197      1.00000
    300      -1.1009      1.00000
    301      -1.0910      1.00000
    302      -1.0844      1.00000
    303      -1.0787      1.00000
    304      -1.0639      1.00000
    305      -1.0486      1.00000
    306      -1.0254      1.00000
    307      -1.0250      1.00000
    308      -1.0238      1.00000
    309      -1.0209      1.00000
    310      -1.0118      1.00000
    311      -1.0007      1.00000
    312      -0.9971      1.00000
    313      -0.9460      1.00000
    314      -0.9281      1.00000
    315      -0.8825      1.00000
    316      -0.8787      1.00000
    317      -0.8779      1.00000
    318      -0.8755      1.00000
    319      -0.8081      1.00000
    320      -0.8000      1.00000
    321      -0.7062      1.00000
    322      -0.6925      1.00000
    323      -0.6543      1.00000
    324      -0.6428      1.00000
    325      -0.6132      1.00000
    326      -0.4535      1.00000
    327      -0.3432      1.00000
    328      -0.2456      1.00000
    329      -0.2369      1.00000
    330      -0.2239      1.00000
    331      -0.2085      1.00000
    332      -0.1731      1.00000
    333      -0.1445      1.00000
    334      -0.1282      1.00000
    335      -0.1167      1.00000
    336      -0.1112      1.00000
    337      -0.1104      1.00000
    338      -0.0949      1.00000
    339      -0.0882      1.00000
    340      -0.0661      1.00000
    341      -0.0262      1.00000
    342      -0.0227      1.00000
    343       0.0286      1.00000
    344       0.0315      1.00000
    345       0.0704      1.00000
    346       0.1053      1.00000
    347       0.2238      1.00000
    348       0.3179      1.00000
    349       0.3730      1.00000
    350       0.4137      1.00000
    351       0.4345      1.00000
    352       0.4431      1.00000
    353       0.4553      1.00000
    354       0.4586      1.00000
    355       0.4708      1.00000
    356       0.4723      1.00000
    357       0.4965      1.00000
    358       0.5167      1.00000
    359       0.5408      1.00000
    360       0.5512      1.00000
    361       0.5662      1.00000
    362       0.5757      1.00000
    363       0.5869      1.00000
    364       0.6444      1.00000
    365       0.6826      1.00000
    366       0.6886      1.00000
    367       0.7222      1.00000
    368       0.7287      1.00000
    369       0.7870      1.00000
    370       0.8030      1.00000
    371       0.8107      1.00000
    372       0.8634      1.00000
    373       0.8684      1.00000
    374       0.9079      1.00000
    375       0.9634      1.00000
    376       1.1088      1.00000
    377       1.1278      1.00000
    378       1.1389      1.00000
    379       1.1894      1.00000
    380       1.1956      1.00000
    381       1.2021      1.00000
    382       1.2098      1.00000
    383       1.2451      1.00000
    384       1.2556      1.00000
    385       1.2745      1.00000
    386       1.2770      1.00000
    387       1.2926      1.00000
    388       1.3018      1.00000
    389       1.3183      1.00000
    390       1.3235      1.00000
    391       1.3319      1.00000
    392       1.3351      1.00000
    393       1.3509      1.00000
    394       1.3678      1.00000
    395       1.3798      1.00000
    396       1.3944      1.00000
    397       1.4036      1.00000
    398       1.4411      1.00000
    399       1.4420      1.00000
    400       1.4428      1.00000
    401       1.4709      1.00000
    402       1.5148      1.00000
    403       1.5352      1.00000
    404       1.5517      1.00000
    405       1.5744      1.00000
    406       1.5938      1.00000
    407       1.6528      1.00000
    408       1.6739      1.00000
    409       1.7082      1.00000
    410       1.7152      1.00000
    411       1.7328      1.00000
    412       1.8675      1.00000
    413       1.8702      1.00000
    414       1.9126      1.00000
    415       1.9144      1.00000
    416       1.9389      1.00000
    417       2.0106      1.00000
    418       2.0115      1.00000
    419       2.0230      1.00000
    420       2.0686      1.00000
    421       2.0920      1.00000
    422       2.1105      1.00000
    423       2.1201      1.00000
    424       2.1781      1.00000
    425       4.4837      0.00000
    426       4.5602      0.00000
    427       4.8238      0.00000
    428       4.8326      0.00000
    429       5.9116      0.00000
    430       6.2757      0.00000
    431       6.3671      0.00000
    432       6.7282      0.00000
    433       6.8201      0.00000
    434       6.8480      0.00000
    435       6.8687      0.00000
    436       6.8853      0.00000
    437       6.9183      0.00000
    438       6.9240      0.00000
    439       6.9248      0.00000
    440       6.9466      0.00000
    441       7.0015      0.00000
    442       7.0367      0.00000
    443       7.0406      0.00000
    444       7.0465      0.00000
    445       7.0568      0.00000
    446       7.0631      0.00000
    447       7.0905      0.00000
    448       7.1120      0.00000
    449       7.1211      0.00000
    450       7.1225      0.00000
    451       7.1262      0.00000
    452       7.1415      0.00000
    453       7.1639      0.00000
    454       7.1829      0.00000
    455       7.2037      0.00000
    456       7.2362      0.00000
    457       7.2422      0.00000
    458       7.2485      0.00000
    459       7.2509      0.00000
    460       7.2643      0.00000
    461       7.2808      0.00000
    462       7.2913      0.00000
    463       7.3213      0.00000
    464       7.3349      0.00000
    465       7.3471      0.00000
    466       7.3527      0.00000
    467       7.3561      0.00000
    468       7.3778      0.00000
    469       7.3838      0.00000
    470       7.4021      0.00000
    471       7.4408      0.00000
    472       7.4493      0.00000
    473       7.4666      0.00000
    474       7.4721      0.00000
    475       7.4786      0.00000
    476       7.4921      0.00000
    477       7.4967      0.00000
    478       7.4982      0.00000
    479       7.5058      0.00000
    480       7.5107      0.00000
    481       7.5142      0.00000
    482       7.5310      0.00000
    483       7.5486      0.00000
    484       7.5637      0.00000
    485       7.5674      0.00000
    486       7.6002      0.00000
    487       7.6594      0.00000
    488       7.6779      0.00000
    489       7.6993      0.00000
    490       7.7157      0.00000
    491       7.7516      0.00000
    492       7.7598      0.00000
    493       7.7829      0.00000
    494       7.8023      0.00000
    495       7.8178      0.00000
    496       7.8238      0.00000
    497       7.8732      0.00000
    498       7.9044      0.00000
    499       7.9359      0.00000
    500       7.9373      0.00000
    501       7.9447      0.00000
    502       7.9638      0.00000
    503       8.0071      0.00000
    504       8.0388      0.00000
    505       8.0660      0.00000
    506       8.0798      0.00000
    507       8.1467      0.00000
    508       8.1919      0.00000
    509       8.2033      0.00000
    510       8.2428      0.00000
    511       8.2801      0.00000
    512       8.3001      0.00000
    513       8.3430      0.00000
    514       8.3534      0.00000
    515       8.3716      0.00000
    516       8.3823      0.00000
    517       8.4021      0.00000
    518       8.4119      0.00000
    519       8.4233      0.00000
    520       8.4364      0.00000
    521       8.4400      0.00000
    522       8.4434      0.00000
    523       8.4737      0.00000
    524       8.4879      0.00000
    525       8.4962      0.00000
    526       8.5417      0.00000
    527       8.5818      0.00000
    528       8.6163      0.00000
    529       8.6588      0.00000
    530       8.6656      0.00000
    531       8.6906      0.00000
    532       8.7600      0.00000
    533       8.7688      0.00000
    534       8.7728      0.00000
    535       8.8396      0.00000
    536       8.9316      0.00000
    537       9.0598      0.00000
    538       9.0816      0.00000
    539       9.1233      0.00000
    540       9.1282      0.00000
    541       9.1644      0.00000
    542       9.1997      0.00000
    543       9.2323      0.00000
    544       9.2493      0.00000
    545       9.3463      0.00000
    546       9.5733      0.00000
    547       9.6582      0.00000
    548       9.7414      0.00000
    549       9.7499      0.00000
    550       9.7529      0.00000
    551       9.7783      0.00000
    552       9.7881      0.00000
    553       9.8086      0.00000
    554       9.8182      0.00000
    555       9.8205      0.00000
    556       9.8287      0.00000
    557       9.8830      0.00000
    558       9.8999      0.00000
    559       9.9661      0.00000
    560       9.9884      0.00000
    561      10.0159      0.00000
    562      10.0197      0.00000
    563      10.0368      0.00000
    564      10.0616      0.00000
    565      10.0634      0.00000
    566      10.0735      0.00000
    567      10.1033      0.00000
    568      10.1148      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
 -4.770 -19.246   0.024   0.015  -0.001  -0.030  -0.016   0.001
-19.246   7.203   0.015   0.005  -0.001   0.003   0.002  -0.000
  0.024   0.015 -23.160   0.018  -0.001   7.553  -0.014   0.001
  0.015   0.005   0.018 -23.225   0.001  -0.014   7.598  -0.001
 -0.001  -0.001  -0.001   0.001 -23.237   0.001  -0.001   7.606
 -0.030   0.003   7.553  -0.014   0.001   6.385   0.007  -0.000
 -0.016   0.002  -0.014   7.598  -0.001   0.007   6.368   0.000
  0.001  -0.000   0.001  -0.001   7.606  -0.000   0.000   6.360
 -0.001  -0.000  -0.001  -0.000   0.019   0.001   0.000  -0.014
  0.007   0.009   0.028   0.021  -0.000  -0.013  -0.015   0.000
 -0.006  -0.009  -0.019   0.011   0.001   0.012  -0.009  -0.000
  0.001   0.001  -0.000  -0.001   0.004   0.000   0.001  -0.007
 -0.023  -0.011  -0.036  -0.012  -0.001   0.022   0.003   0.001
 -0.001  -0.001  -0.001  -0.000   0.023   0.001   0.000  -0.017
  0.009   0.011   0.034   0.026  -0.000  -0.015  -0.019   0.000
 -0.008  -0.011  -0.024   0.014   0.001   0.014  -0.011  -0.001
  0.001   0.001  -0.000  -0.001   0.005   0.000   0.001  -0.008
 -0.028  -0.013  -0.044  -0.014  -0.002   0.026   0.004   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.771 -19.243   0.025   0.016  -0.001  -0.031  -0.016   0.001
-19.243   7.200   0.014   0.005  -0.001   0.003   0.002  -0.000
  0.025   0.014 -23.158   0.018  -0.001   7.552  -0.014   0.001
  0.016   0.005   0.018 -23.224   0.001  -0.014   7.597  -0.001
 -0.001  -0.001  -0.001   0.001 -23.235   0.001  -0.001   7.605
 -0.031   0.003   7.552  -0.014   0.001   6.386   0.006  -0.000
 -0.016   0.002  -0.014   7.597  -0.001   0.006   6.369   0.000
  0.001  -0.000   0.001  -0.001   7.605  -0.000   0.000   6.361
 -0.001  -0.000  -0.001  -0.000   0.018   0.001   0.000  -0.013
  0.008   0.009   0.029   0.021  -0.000  -0.014  -0.015   0.000
 -0.006  -0.009  -0.020   0.011   0.001   0.012  -0.008  -0.000
  0.001   0.001  -0.000  -0.001   0.004   0.000   0.001  -0.007
 -0.023  -0.010  -0.038  -0.013  -0.001   0.023   0.003   0.001
 -0.001  -0.000  -0.001  -0.000   0.023   0.001   0.000  -0.017
  0.010   0.011   0.036   0.026  -0.000  -0.017  -0.019   0.000
 -0.008  -0.011  -0.025   0.013   0.001   0.015  -0.010  -0.001
  0.001   0.001  -0.000  -0.001   0.005   0.000   0.001  -0.008
 -0.029  -0.012  -0.046  -0.015  -0.002   0.029   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.137   0.000   0.000  -0.000  -0.001  -0.000   0.000  -0.001   0.024  -0.008   0.001  -0.028   0.001  -0.021   0.008
 -0.137   1.535  -0.006  -0.001   0.000  -0.076  -0.011   0.006  -0.010   0.327  -0.193   0.020  -0.228   0.007  -0.208   0.115
  0.000  -0.006   1.963   0.000   0.000  -0.078   0.002  -0.000   0.001  -0.074   0.030   0.001   0.062  -0.001   0.065  -0.025
  0.000  -0.001   0.000   1.963   0.000   0.002  -0.082   0.000   0.000  -0.007   0.011  -0.000   0.057  -0.000   0.003  -0.011
 -0.000   0.000   0.000   0.000   1.962  -0.000   0.000  -0.083   0.004   0.001  -0.003   0.047   0.003  -0.006  -0.000   0.002
 -0.001  -0.076  -0.078   0.002  -0.000   0.232   0.012  -0.001   0.006  -0.446   0.153   0.003   0.295  -0.004   0.281  -0.096
 -0.000  -0.011   0.002  -0.082   0.000   0.012   0.195   0.001   0.003  -0.045   0.018  -0.002   0.275  -0.002   0.031  -0.008
  0.000   0.006  -0.000   0.000  -0.083  -0.001   0.001   0.204  -0.009   0.003  -0.014   0.296   0.017   0.005  -0.002   0.009
 -0.001  -0.010   0.001   0.000   0.004   0.006   0.003  -0.009   2.897   0.000   0.018   0.311   0.060  -1.721  -0.000  -0.012
  0.024   0.327  -0.074  -0.007   0.001  -0.446  -0.045   0.003   0.000   4.068  -0.341  -0.013  -0.896  -0.000  -2.531   0.205
 -0.008  -0.193   0.030   0.011  -0.003   0.153   0.018  -0.014   0.018  -0.341   8.678  -0.002   0.396  -0.012   0.202  -5.642
  0.001   0.020   0.001  -0.000   0.047   0.003  -0.002   0.296   0.311  -0.013  -0.002   3.240   0.063  -0.197   0.008   0.001
 -0.028  -0.228   0.062   0.057   0.003   0.295   0.275   0.017   0.060  -0.896   0.396   0.063  10.024  -0.041   0.590  -0.252
  0.001   0.007  -0.001  -0.000  -0.006  -0.004  -0.002   0.005  -1.721  -0.000  -0.012  -0.197  -0.041   1.024  -0.000   0.009
 -0.021  -0.208   0.065   0.003  -0.000   0.281   0.031  -0.002  -0.000  -2.531   0.202   0.008   0.590  -0.000   1.598  -0.130
  0.008   0.115  -0.025  -0.011   0.002  -0.096  -0.008   0.009  -0.012   0.205  -5.642   0.001  -0.252   0.009  -0.130   3.713
 -0.001  -0.014  -0.000   0.000  -0.045  -0.002   0.001  -0.196  -0.198   0.008   0.001  -2.056  -0.043   0.126  -0.005  -0.000
  0.025   0.137  -0.051  -0.050  -0.003  -0.193  -0.194  -0.012  -0.041   0.589  -0.252  -0.043  -6.605   0.028  -0.400   0.167
 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   0.007  -0.000  -0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.016   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000   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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.011   0.006
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.016  -0.000   0.006  -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.022   0.016   0.000   0.033  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.011   0.006   0.000   0.013  -0.000   0.008  -0.003
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.003   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.018   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.669  10.211
    2        2.227   6.315   1.669  10.211
    3        2.236   6.331   1.661  10.227
    4        2.231   6.321   1.622  10.174
    5        2.229   6.318   1.617  10.164
    6        2.236   6.331   1.661  10.228
    7        2.229   6.318   1.617  10.164
    8        2.231   6.321   1.622  10.174
    9        2.237   6.329   1.680  10.246
   10        2.237   6.329   1.680  10.246
   11        2.239   6.339   1.646  10.224
   12        2.230   6.318   1.620  10.168
   13        2.231   6.320   1.624  10.175
   14        2.229   6.317   1.617  10.163
   15        2.231   6.320   1.624  10.175
   16        2.230   6.318   1.620  10.168
   17        2.229   6.317   1.617  10.163
   18        2.228   6.313   1.612  10.152
   19        2.228   6.314   1.615  10.158
   20        2.229   6.318   1.615  10.162
   21        2.230   6.320   1.622  10.171
   22        2.230   6.320   1.622  10.171
   23        2.229   6.318   1.617  10.165
   24        2.228   6.314   1.615  10.158
   25        2.228   6.313   1.612  10.152
   26        2.229   6.318   1.615  10.162
   27        2.237   6.329   1.647  10.213
   28        2.229   6.319   1.616  10.165
   29        2.228   6.317   1.612  10.158
   30        2.234   6.329   1.633  10.197
   31        2.230   6.319   1.617  10.165
   32        2.230   6.319   1.617  10.165
   33        2.237   6.329   1.647  10.213
   34        2.228   6.317   1.612  10.158
   35        2.229   6.319   1.616  10.165
   36        1.603   3.306   0.000   4.909
   37        1.581   3.574   0.000   5.155
   38        1.581   3.574   0.000   5.155
   39        1.577   3.557   0.000   5.133
   40        1.576   3.550   0.000   5.126
   41        1.576   3.550   0.000   5.126
   42        1.577   3.557   0.000   5.133
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.599   3.481   0.000   5.080
   46        1.599   3.481   0.000   5.080
   47        1.574   3.537   0.000   5.112
   48        1.576   3.538   0.000   5.114
   49        1.577   3.541   0.000   5.118
   50        1.577   3.556   0.000   5.133
   51        1.577   3.541   0.000   5.118
   52        1.576   3.538   0.000   5.113
   53        1.577   3.556   0.000   5.133
   54        1.601   3.289   0.000   4.890
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.578   3.559   0.000   5.137
   58        1.576   3.550   0.000   5.126
   59        1.576   3.550   0.000   5.126
   60        1.578   3.559   0.000   5.137
   61        1.576   3.550   0.000   5.126
   62        1.576   3.550   0.000   5.126
   63        1.609   3.260   0.000   4.869
   64        1.577   3.554   0.000   5.131
   65        1.576   3.551   0.000   5.128
   66        1.578   3.573   0.000   5.151
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.609   3.260   0.000   4.869
   70        1.576   3.551   0.000   5.128
   71        1.577   3.554   0.000   5.131
   72        1.576   3.544   0.000   5.121
   73        1.577   3.546   0.000   5.122
   74        1.576   3.550   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.552   0.000   5.128
   78        1.577   3.546   0.000   5.122
   79        1.576   3.544   0.000   5.121
   80        1.576   3.550   0.000   5.127
   81        1.577   3.553   0.000   5.131
   82        1.576   3.551   0.000   5.127
   83        1.576   3.550   0.000   5.126
   84        1.576   3.553   0.000   5.130
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.577   3.553   0.000   5.131
   88        1.576   3.550   0.000   5.126
   89        1.576   3.551   0.000   5.127
   90        1.576   3.549   0.000   5.125
   91        1.576   3.551   0.000   5.127
   92        1.576   3.552   0.000   5.128
   93        1.576   3.548   0.000   5.124
   94        1.576   3.548   0.000   5.124
   95        1.576   3.551   0.000   5.127
   96        1.576   3.551   0.000   5.127
   97        1.576   3.549   0.000   5.125
   98        1.576   3.552   0.000   5.128
   99        1.577   3.541   0.000   5.117
  100        1.577   3.541   0.000   5.117
  101        1.576   3.551   0.000   5.127
  102        1.576   3.549   0.000   5.125
  103        1.576   3.550   0.000   5.126
  104        1.576   3.550   0.000   5.126
  105        1.576   3.550   0.000   5.126
  106        1.576   3.549   0.000   5.125
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.742 475.648  57.028 724.418



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.001  -0.003  -0.025  -0.029
   10       -0.001  -0.003  -0.025  -0.029
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.002
   13       -0.000  -0.000  -0.001  -0.002
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.002
   16       -0.000  -0.000  -0.001  -0.002
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.002  -0.002
   19       -0.000   0.000  -0.002  -0.002
   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  -0.002  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.039  -0.046
   28       -0.000   0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.001  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.004  -0.039  -0.046
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000   0.000  -0.001  -0.001
   36        0.013   0.720   0.000   0.733
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.055   0.000   0.059
   46        0.004   0.055   0.000   0.059
   47        0.000   0.002   0.000   0.002
   48        0.001   0.037   0.000   0.039
   49        0.001   0.038   0.000   0.039
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.038   0.000   0.039
   52        0.001   0.037   0.000   0.039
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.735   0.000   0.749
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.015   0.000   0.015
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.015   0.000   0.015
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.740   0.000   0.754
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.740   0.000   0.753
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.012   0.000   0.012
   73        0.000   0.012   0.000   0.012
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.012   0.000   0.012
   79        0.000   0.012   0.000   0.012
   80       -0.000   0.001   0.000   0.001
   81        0.000   0.018   0.000   0.018
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.018   0.000   0.018
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.019   0.000   0.020
  100        0.001   0.019   0.000   0.020
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.061   3.379  -0.228   3.211
 
    CHARGE:  cpu time    0.1270: real time    0.1277
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORHF :  cpu time  117.7310: real time  119.0694
    FORNL :  cpu time    0.8284: real time    0.8290
    STRESS:  cpu time    2.5273: real time    2.5286
    FORCOR:  cpu time    0.3457: real time    0.3457
    FORHAR:  cpu time    0.0459: real time    0.0459
    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  -21779.96083-21555.56648-14595.59700   -26.46185     0.36528     0.47250
  Hartree  7100.25305  7189.99952 11760.88469   -17.91038     0.19677     0.26832
  E(xc)   -3309.36557 -3309.53639 -3308.20399    -0.01623     0.00028     0.00046
  Local     356.90360    79.71408-11377.88606    43.90808    -0.54919    -0.73695
  n-local -1025.29017 -1020.14942 -1020.68212     0.05911    -0.00611    -0.00003
  augment  2313.55168  2310.26349  2304.98105    -0.05163     0.00121     0.00288
  Kinetic 15845.45502 15813.72218 15744.07249     0.63123    -0.00509     0.00776
  Fock    -2677.98287 -2679.14722 -2679.89967     0.09657    -0.02514    -0.02670
  -------------------------------------------------------------------------------------
  Total      -7.19285    -1.45702    -3.08738     0.25490    -0.02198    -0.01175
  in kB      -9.38587    -1.90125    -4.02869     0.33262    -0.02869    -0.01533
  external pressure =       -5.11 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
 -----------------------------------------------------------------------------------------------
   0.529E+01 0.729E+02 -.434E+02   -.529E+01 -.721E+02 0.440E+02   0.937E-01 -.201E+01 -.643E+00   -.153E-03 0.207E-01 0.833E-02
   -.527E+01 -.730E+02 -.434E+02   0.526E+01 0.722E+02 0.440E+02   -.931E-01 0.200E+01 -.643E+00   0.383E-03 -.204E-01 0.831E-02
   0.129E+03 0.448E+01 -.232E+02   -.129E+03 -.455E+01 0.226E+02   0.244E+00 0.148E+00 -.509E+00   0.275E-01 0.242E-03 0.666E-02
   0.222E+02 0.426E+02 0.479E+01   -.223E+02 -.427E+02 -.468E+01   -.211E+00 0.325E+00 0.119E+00   0.209E-01 0.808E-03 0.360E-02
   0.237E+02 -.446E+02 0.504E+01   -.238E+02 0.447E+02 -.494E+01   -.261E+00 -.290E+00 0.134E+00   0.200E-01 0.352E-03 0.366E-02
   -.129E+03 -.456E+01 -.232E+02   0.129E+03 0.463E+01 0.226E+02   -.238E+00 -.153E+00 -.507E+00   -.277E-01 -.877E-03 0.668E-02
   -.237E+02 0.446E+02 0.504E+01   0.238E+02 -.447E+02 -.494E+01   0.261E+00 0.290E+00 0.134E+00   -.201E-01 -.919E-05 0.361E-02
   -.222E+02 -.426E+02 0.478E+01   0.222E+02 0.427E+02 -.468E+01   0.211E+00 -.325E+00 0.119E+00   -.210E-01 -.660E-03 0.362E-02
   -.483E+01 -.185E+03 -.654E+02   0.479E+01 0.186E+03 0.663E+02   -.726E-01 -.102E+01 0.239E+01   0.511E-03 -.928E-02 -.342E-01
   0.490E+01 0.185E+03 -.653E+02   -.485E+01 -.186E+03 0.662E+02   0.730E-01 0.102E+01 0.240E+01   -.254E-03 0.909E-02 -.342E-01
   0.175E-02 -.752E-02 0.525E+01   -.215E-02 0.434E-02 -.419E+01   -.119E-03 -.101E-02 0.716E+00   0.655E-04 0.217E-03 -.136E-01
   0.421E+02 -.296E+02 -.399E+02   -.422E+02 0.294E+02 0.396E+02   -.259E+00 -.664E-01 -.327E+00   0.208E-01 -.145E-02 -.115E-01
   0.412E+02 0.287E+02 -.401E+02   -.413E+02 -.285E+02 0.398E+02   -.197E+00 0.274E-01 -.387E+00   0.212E-01 0.164E-02 -.122E-01
   0.102E+02 -.978E+00 -.112E+02   -.103E+02 0.932E+00 0.109E+02   -.812E-01 0.494E-03 -.123E+00   0.160E-01 0.163E-04 -.111E-01
   -.412E+02 -.287E+02 -.401E+02   0.413E+02 0.285E+02 0.398E+02   0.197E+00 -.275E-01 -.387E+00   -.213E-01 -.190E-02 -.122E-01
   -.421E+02 0.296E+02 -.399E+02   0.422E+02 -.294E+02 0.397E+02   0.259E+00 0.666E-01 -.327E+00   -.209E-01 0.130E-02 -.116E-01
   -.102E+02 0.983E+00 -.111E+02   0.103E+02 -.937E+00 0.109E+02   0.811E-01 -.561E-03 -.123E+00   -.161E-01 0.370E-03 -.111E-01
   0.336E+02 -.348E+02 0.471E+01   -.342E+02 0.344E+02 -.431E+01   -.368E+00 -.804E-01 0.192E+00   0.103E-01 0.208E-02 -.795E-02
   0.332E+02 0.345E+02 0.513E+01   -.338E+02 -.342E+02 -.472E+01   -.433E+00 0.325E-01 0.203E+00   0.103E-01 -.241E-02 -.813E-02
   0.968E+01 -.108E+01 0.657E+01   -.993E+01 0.110E+01 -.647E+01   -.152E+00 0.439E-02 0.758E-01   0.140E-01 0.254E-03 -.393E-02
   0.111E+01 -.111E+02 0.297E+01   -.114E+01 0.110E+02 -.290E+01   -.216E-01 -.690E-01 0.109E+00   -.186E-04 0.258E-02 -.615E-02
   -.107E+01 0.111E+02 0.299E+01   0.110E+01 -.110E+02 -.293E+01   0.218E-01 0.690E-01 0.109E+00   -.184E-03 -.276E-02 -.617E-02
   -.322E-02 -.261E-02 0.361E+01   0.450E-02 0.231E-02 -.359E+01   0.114E-03 -.118E-03 0.108E+00   -.856E-04 0.182E-03 -.329E-02
   -.333E+02 -.345E+02 0.506E+01   0.339E+02 0.341E+02 -.465E+01   0.434E+00 -.297E-01 0.202E+00   -.102E-01 0.217E-02 -.806E-02
   -.335E+02 0.347E+02 0.472E+01   0.341E+02 -.344E+02 -.432E+01   0.368E+00 0.802E-01 0.192E+00   -.102E-01 -.226E-02 -.790E-02
   -.964E+01 0.103E+01 0.655E+01   0.989E+01 -.105E+01 -.644E+01   0.152E+00 -.476E-02 0.756E-01   -.139E-01 0.182E-03 -.390E-02
   0.150E+03 0.297E+01 0.185E+03   -.149E+03 -.298E+01 -.185E+03   0.812E+00 0.388E-01 0.765E+00   0.198E-01 0.234E-03 0.222E-01
   0.302E+02 0.528E+02 0.249E+02   -.302E+02 -.527E+02 -.249E+02   -.123E+00 0.955E-01 -.872E-03   0.160E-01 0.180E-03 0.162E-01
   0.312E+02 -.536E+02 0.244E+02   -.312E+02 0.536E+02 -.245E+02   -.720E-01 -.637E-01 -.739E-01   0.156E-01 0.185E-03 0.156E-01
   0.466E-01 -.401E-02 0.213E+02   -.459E-01 0.451E-02 -.209E+02   -.564E-02 0.373E-02 0.235E+00   -.196E-03 -.151E-03 0.101E-01
   -.942E+00 0.198E+02 0.682E+01   0.891E+00 -.199E+02 -.686E+01   0.731E-02 0.859E-01 -.560E-01   -.315E-03 -.329E-02 0.105E-01
   0.936E+00 -.198E+02 0.683E+01   -.885E+00 0.199E+02 -.687E+01   -.743E-02 -.859E-01 -.559E-01   0.856E-04 0.346E-02 0.104E-01
   -.150E+03 -.303E+01 0.185E+03   0.149E+03 0.304E+01 -.184E+03   -.814E+00 -.380E-01 0.760E+00   -.197E-01 -.864E-03 0.222E-01
   -.312E+02 0.536E+02 0.244E+02   0.312E+02 -.536E+02 -.245E+02   0.722E-01 0.641E-01 -.741E-01   -.155E-01 0.114E-03 0.157E-01
   -.302E+02 -.527E+02 0.249E+02   0.302E+02 0.527E+02 -.249E+02   0.124E+00 -.958E-01 -.734E-03   -.158E-01 0.147E-04 0.162E-01
   0.364E-02 0.274E-01 -.110E+03   -.198E-02 -.339E-01 0.112E+03   -.189E-02 0.570E-02 -.162E+01   0.101E-03 -.917E-04 -.221E-01
   0.362E+01 0.234E+02 0.883E+02   -.395E+01 -.218E+02 -.956E+02   0.295E+00 -.149E+01 0.629E+01   -.254E-03 0.273E-02 -.594E-02
   -.363E+01 -.234E+02 0.883E+02   0.395E+01 0.218E+02 -.956E+02   -.296E+00 0.150E+01 0.629E+01   0.341E-03 -.259E-02 -.593E-02
   0.406E+02 0.271E+01 0.912E+02   -.409E+02 -.286E+01 -.995E+02   0.348E+00 0.127E+00 0.711E+01   0.119E-01 -.261E-03 -.462E-02
   0.795E+01 0.133E+02 0.898E+02   -.773E+01 -.131E+02 -.968E+02   -.184E+00 -.802E-01 0.605E+01   0.994E-02 0.588E-03 -.525E-02
   0.782E+01 -.143E+02 0.894E+02   -.751E+01 0.141E+02 -.964E+02   -.262E+00 0.131E+00 0.614E+01   0.970E-02 -.649E-03 -.528E-02
   -.406E+02 -.273E+01 0.912E+02   0.409E+02 0.289E+01 -.996E+02   -.344E+00 -.128E+00 0.712E+01   -.120E-01 0.600E-04 -.465E-02
   -.783E+01 0.143E+02 0.894E+02   0.752E+01 -.141E+02 -.964E+02   0.261E+00 -.132E+00 0.614E+01   -.977E-02 0.775E-03 -.529E-02
   -.795E+01 -.132E+02 0.899E+02   0.773E+01 0.131E+02 -.968E+02   0.184E+00 0.809E-01 0.606E+01   -.996E-02 -.509E-03 -.527E-02
   -.650E+00 -.306E+03 -.201E+03   0.340E+00 0.326E+03 0.217E+03   0.295E+00 -.166E+02 -.134E+02   0.167E-02 -.148E-01 -.749E-02
   0.640E+00 0.306E+03 -.201E+03   -.327E+00 -.326E+03 0.217E+03   -.299E+00 0.166E+02 -.134E+02   -.148E-02 0.147E-01 -.761E-02
   0.136E-03 0.765E-01 -.138E+03   -.147E-03 -.841E-01 0.148E+03   -.587E-04 0.647E-02 -.829E+01   0.482E-04 0.745E-04 0.187E-02
   0.483E+02 -.728E+01 -.103E+03   -.487E+02 0.606E+01 0.110E+03   0.176E+00 0.906E+00 -.631E+01   0.159E-01 -.479E-03 0.137E-02
   0.457E+02 0.423E+01 -.101E+03   -.460E+02 -.252E+01 0.107E+03   0.149E+00 -.138E+01 -.598E+01   0.160E-01 0.424E-03 0.846E-03
   0.729E+01 -.259E+01 -.972E+02   -.718E+01 0.274E+01 0.104E+03   -.115E+00 -.759E-01 -.581E+01   0.929E-02 -.486E-03 -.670E-03
   -.456E+02 -.415E+01 -.101E+03   0.460E+02 0.244E+01 0.107E+03   -.141E+00 0.139E+01 -.598E+01   -.160E-01 -.526E-03 0.867E-03
   -.482E+02 0.730E+01 -.103E+03   0.486E+02 -.609E+01 0.110E+03   -.167E+00 -.902E+00 -.631E+01   -.160E-01 0.436E-03 0.128E-02
   -.729E+01 0.262E+01 -.972E+02   0.718E+01 -.277E+01 0.104E+03   0.115E+00 0.781E-01 -.582E+01   -.933E-02 0.672E-03 -.680E-03
   -.918E-02 -.699E-02 0.141E+03   0.956E-02 0.794E-02 -.144E+03   -.341E-03 -.425E-03 0.227E+01   0.774E-04 -.804E-04 0.220E-01
   0.259E+01 0.342E+02 -.743E+02   -.273E+01 -.337E+02 0.812E+02   0.103E+00 -.473E+00 -.612E+01   0.107E-03 0.355E-02 0.972E-02
   -.260E+01 -.342E+02 -.743E+02   0.273E+01 0.337E+02 0.812E+02   -.104E+00 0.472E+00 -.612E+01   0.439E-05 -.340E-02 0.974E-02
   0.335E+02 0.339E+01 -.578E+02   -.318E+02 -.375E+01 0.624E+02   -.143E+01 0.344E+00 -.405E+01   0.851E-02 -.115E-03 0.907E-02
   0.169E+02 0.163E+02 -.975E+02   -.172E+02 -.166E+02 0.105E+03   0.304E+00 0.298E+00 -.648E+01   0.772E-02 -.118E-02 0.622E-02
   0.176E+02 -.161E+02 -.969E+02   -.179E+02 0.163E+02 0.104E+03   0.234E+00 -.227E+00 -.655E+01   0.798E-02 0.153E-02 0.621E-02
   -.334E+02 -.343E+01 -.578E+02   0.318E+02 0.379E+01 0.624E+02   0.143E+01 -.346E+00 -.406E+01   -.862E-02 -.190E-03 0.907E-02
   -.176E+02 0.161E+02 -.969E+02   0.179E+02 -.163E+02 0.104E+03   -.233E+00 0.227E+00 -.655E+01   -.804E-02 -.139E-02 0.622E-02
   -.169E+02 -.163E+02 -.975E+02   0.172E+02 0.166E+02 0.105E+03   -.303E+00 -.298E+00 -.648E+01   -.776E-02 0.125E-02 0.621E-02
   0.252E+03 0.223E+01 0.130E+03   -.270E+03 -.241E+01 -.143E+03   0.157E+02 0.133E+00 0.110E+02   0.238E-01 -.504E-02 0.176E-01
   0.327E+02 0.320E+02 0.975E+02   -.334E+02 -.317E+02 -.105E+03   0.474E+00 -.302E+00 0.621E+01   0.108E-01 0.554E-02 0.591E-02
   0.356E+02 -.350E+02 0.100E+03   -.368E+02 0.347E+02 -.108E+03   0.885E+00 0.263E+00 0.650E+01   0.105E-01 -.494E-02 0.539E-02
   -.939E-01 -.137E-01 0.898E+02   0.106E+00 0.153E-01 -.948E+02   -.998E-02 -.141E-02 0.413E+01   -.962E-04 -.115E-03 0.530E-02
   -.261E+01 0.163E+02 0.105E+03   0.275E+01 -.166E+02 -.112E+03   -.818E-01 0.296E+00 0.653E+01   -.557E-03 -.964E-03 0.283E-02
   0.261E+01 -.163E+02 0.105E+03   -.275E+01 0.166E+02 -.112E+03   0.808E-01 -.297E+00 0.653E+01   0.456E-03 0.107E-02 0.283E-02
   -.252E+03 -.224E+01 0.130E+03   0.271E+03 0.243E+01 -.143E+03   -.158E+02 -.140E+00 0.110E+02   -.239E-01 0.543E-02 0.177E-01
   -.356E+02 0.350E+02 0.100E+03   0.368E+02 -.347E+02 -.108E+03   -.886E+00 -.269E+00 0.650E+01   -.104E-01 0.513E-02 0.541E-02
   -.327E+02 -.320E+02 0.975E+02   0.335E+02 0.317E+02 -.105E+03   -.476E+00 0.299E+00 0.621E+01   -.107E-01 -.542E-02 0.589E-02
   0.378E+02 -.234E+02 0.135E+03   -.384E+02 0.228E+02 -.142E+03   0.590E+00 0.265E+00 0.623E+01   0.770E-02 0.208E-02 0.854E-02
   0.375E+02 0.226E+02 0.134E+03   -.381E+02 -.218E+02 -.142E+03   0.596E+00 -.509E+00 0.623E+01   0.780E-02 -.181E-02 0.880E-02
   0.683E+01 -.251E+01 0.107E+03   -.664E+01 0.266E+01 -.114E+03   -.164E+00 -.966E-01 0.617E+01   0.748E-02 -.305E-03 0.606E-02
   -.311E+00 0.135E+01 0.106E+03   0.349E+00 -.190E+01 -.113E+03   -.296E-01 0.358E+00 0.639E+01   -.208E-03 0.190E-02 0.294E-02
   0.325E+00 -.136E+01 0.106E+03   -.362E+00 0.191E+01 -.113E+03   0.295E-01 -.359E+00 0.639E+01   0.446E-04 -.200E-02 0.296E-02
   -.201E-02 0.435E-02 0.101E+03   0.219E-02 -.466E-02 -.108E+03   -.127E-03 0.138E-03 0.612E+01   -.502E-04 0.860E-04 0.395E-02
   -.375E+02 -.226E+02 0.134E+03   0.381E+02 0.217E+02 -.142E+03   -.599E+00 0.513E+00 0.623E+01   -.770E-02 0.170E-02 0.879E-02
   -.378E+02 0.234E+02 0.135E+03   0.384E+02 -.228E+02 -.142E+03   -.588E+00 -.267E+00 0.622E+01   -.763E-02 -.213E-02 0.863E-02
   -.682E+01 0.248E+01 0.107E+03   0.663E+01 -.263E+01 -.114E+03   0.165E+00 0.947E-01 0.617E+01   -.742E-02 0.508E-03 0.608E-02
   0.293E+02 0.206E+01 -.101E+03   -.299E+02 -.220E+01 0.109E+03   0.637E+00 0.112E+00 -.708E+01   0.459E-02 -.747E-05 -.102E-02
   0.608E+01 0.169E+02 -.946E+02   -.567E+01 -.167E+02 0.102E+03   -.382E+00 -.238E+00 -.624E+01   0.642E-02 0.126E-02 -.532E-03
   0.608E+01 -.172E+02 -.924E+02   -.568E+01 0.170E+02 0.994E+02   -.360E+00 0.295E+00 -.608E+01   0.634E-02 -.132E-02 -.237E-03
   0.857E-02 -.776E-02 -.105E+03   -.892E-02 0.808E-02 0.113E+03   0.448E-03 0.217E-04 -.680E+01   -.658E-04 -.860E-04 -.836E-03
   -.254E+00 0.506E+01 -.969E+02   0.239E+00 -.490E+01 0.104E+03   0.149E-01 -.120E+00 -.619E+01   -.129E-03 -.910E-03 0.723E-04
   0.259E+00 -.505E+01 -.969E+02   -.245E+00 0.488E+01 0.104E+03   -.144E-01 0.120E+00 -.619E+01   0.411E-04 0.997E-03 0.800E-04
   -.293E+02 -.210E+01 -.101E+03   0.300E+02 0.225E+01 0.109E+03   -.638E+00 -.113E+00 -.707E+01   -.454E-02 -.229E-03 -.979E-03
   -.605E+01 0.173E+02 -.924E+02   0.566E+01 -.171E+02 0.994E+02   0.362E+00 -.291E+00 -.608E+01   -.631E-02 0.146E-02 -.232E-03
   -.610E+01 -.168E+02 -.947E+02   0.568E+01 0.167E+02 0.102E+03   0.380E+00 0.238E+00 -.624E+01   -.637E-02 -.117E-02 -.495E-03
   0.508E+02 -.414E+02 -.129E+03   -.526E+02 0.422E+02 0.136E+03   0.140E+01 -.818E+00 -.608E+01   0.100E-01 -.618E-03 -.122E-01
   0.495E+02 0.412E+02 -.128E+03   -.511E+02 -.421E+02 0.135E+03   0.114E+01 0.828E+00 -.613E+01   0.104E-01 0.479E-03 -.127E-01
   0.111E+02 0.214E+00 -.104E+03   -.118E+02 -.252E+00 0.111E+03   0.576E+00 0.301E-01 -.632E+01   0.739E-02 0.174E-03 -.648E-02
   0.262E+01 -.739E+01 -.113E+03   -.277E+01 0.744E+01 0.121E+03   0.102E+00 -.440E-01 -.686E+01   0.317E-03 -.348E-03 -.465E-02
   -.257E+01 0.739E+01 -.113E+03   0.272E+01 -.744E+01 0.121E+03   -.998E-01 0.442E-01 -.686E+01   -.423E-03 0.250E-03 -.466E-02
   0.512E-02 -.135E-02 -.106E+03   -.576E-02 0.150E-02 0.113E+03   0.577E-03 -.262E-03 -.654E+01   -.351E-04 0.956E-04 -.492E-02
   -.496E+02 -.412E+02 -.128E+03   0.512E+02 0.421E+02 0.135E+03   -.114E+01 -.827E+00 -.613E+01   -.103E-01 -.626E-03 -.127E-01
   -.508E+02 0.414E+02 -.129E+03   0.526E+02 -.422E+02 0.136E+03   -.139E+01 0.814E+00 -.608E+01   -.996E-02 0.531E-03 -.123E-01
   -.111E+02 -.219E+00 -.104E+03   0.118E+02 0.256E+00 0.111E+03   -.574E+00 -.299E-01 -.632E+01   -.735E-02 0.607E-04 -.648E-02
   -.234E+01 -.323E+02 0.595E+02   0.249E+01 0.331E+02 -.631E+02   -.119E+00 -.648E+00 0.313E+01   -.633E-04 0.111E-02 -.699E-02
   0.239E+01 0.323E+02 0.594E+02   -.255E+01 -.331E+02 -.631E+02   0.121E+00 0.648E+00 0.313E+01   0.178E-03 -.121E-02 -.698E-02
   -.234E-01 -.125E-01 0.935E+02   0.263E-01 0.133E-01 -.996E+02   -.247E-02 -.871E-03 0.522E+01   0.317E-04 0.116E-03 -.307E-02
   0.243E+02 -.110E+02 0.104E+03   -.250E+02 0.111E+02 -.112E+03   0.459E+00 0.872E-02 0.701E+01   0.922E-02 0.396E-03 -.517E-02
   0.238E+02 0.111E+02 0.107E+03   -.246E+02 -.112E+02 -.115E+03   0.518E+00 -.205E-01 0.720E+01   0.909E-02 -.447E-03 -.493E-02
   0.937E+01 -.266E+00 0.103E+03   -.971E+01 0.252E+00 -.111E+03   0.274E+00 0.147E-01 0.662E+01   0.652E-02 0.360E-04 -.355E-02
   -.238E+02 -.111E+02 0.107E+03   0.246E+02 0.112E+02 -.115E+03   -.515E+00 0.220E-01 0.720E+01   -.911E-02 0.324E-03 -.491E-02
   -.243E+02 0.110E+02 0.104E+03   0.251E+02 -.111E+02 -.112E+03   -.460E+00 -.914E-02 0.701E+01   -.929E-02 -.479E-03 -.516E-02
   -.942E+01 0.253E+00 0.103E+03   0.976E+01 -.237E+00 -.111E+03   -.278E+00 -.165E-01 0.662E+01   -.656E-02 0.168E-03 -.354E-02
 -----------------------------------------------------------------------------------------------
   0.673E-02 -.120E-01 0.132E+02   0.430E-12 -.140E-12 0.212E-11   -.195E-02 0.224E-03 -.236E+01   -.299E-03 0.904E-03 -.133E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.01037      5.59599      2.39073        -0.067328      0.795384      0.234808
     -0.01038      9.49906      2.39074         0.067751     -0.785938      0.234968
      3.82652      1.89880      2.34793         0.176315     -0.094343      0.023556
      3.76911      5.67836      2.40082         0.090940     -0.183942      0.037032
      3.76429      9.42144      2.40074         0.077906      0.226215      0.039763
      7.49544      1.87490      2.34788        -0.186420      0.093224      0.024828
      7.55716      5.67376      2.40073        -0.078259     -0.225525      0.040646
      7.55235      9.41686      2.40080        -0.091198      0.182807      0.037836
     -0.00456     -0.07718      0.12702        -0.001284      0.280215     -0.574234
      0.00457      3.85082      0.12711         0.000823     -0.274687     -0.579118
     -0.00000      7.54770      0.02842        -0.000157     -0.002344     -0.063721
      3.75902     -0.00405     -0.01494         0.150357     -0.058494      0.070135
      3.76302      3.77823     -0.02222         0.170050      0.103662      0.080890
      3.77075      7.54834     -0.00525         0.019278     -0.043470     -0.084848
      7.55843     -0.00445     -0.02225        -0.170367     -0.103597      0.080899
      7.56236      3.77792     -0.01504        -0.149617      0.057447      0.072429
      7.55066      7.54691     -0.00521        -0.018563      0.043800     -0.086499
      1.86098     -0.00459      7.19916        -0.128785     -0.179394     -0.036048
      1.85865      3.77661      7.19974        -0.134378      0.181391     -0.037450
      1.87820      7.54824      7.18815        -0.076213      0.003692     -0.000062
      5.66007     -0.00444      7.18985        -0.020716     -0.028842     -0.002826
      5.66139      3.77826      7.18987         0.018182      0.028735     -0.003966
      5.66073      7.54762      7.18768         0.000711     -0.000030     -0.011694
      9.46260     -0.00264      7.19960         0.141395     -0.183015     -0.034045
      9.46052      3.77832      7.19915         0.126698      0.179908     -0.036674
      9.44335      7.54689      7.18814         0.074155     -0.000104      0.001042
      1.96984      1.89111      4.82246        -0.214941     -0.034805      0.179945
      1.87839      5.66496      4.79196         0.181636     -0.050535     -0.011956
      1.87842      9.43429      4.78525         0.136775      0.055301      0.023753
      5.66069      1.88692      4.81024        -0.005947      0.003151      0.283723
      5.66141      5.66441      4.78774        -0.040673     -0.111480     -0.006825
      5.66001      9.43085      4.78775         0.041295      0.111306     -0.007301
      9.35160      1.88265      4.82218         0.212923      0.037072      0.186326
      9.44301      5.66100      4.78529        -0.137114     -0.055945      0.022533
      9.44303      9.43027      4.79203        -0.181198      0.049942     -0.012284
      0.00006      1.88689      0.29900        -0.000387     -0.000045     -0.390823
     -0.00676      5.69453      0.38458         0.017414     -0.110205     -0.095648
      0.00679      9.40087      0.38468        -0.017248      0.106550     -0.096745
      3.78067      1.88948      0.41215         0.106559     -0.009055     -0.194296
      3.77561      5.65574      0.41701         0.022660      0.045466      0.009356
      3.77626      9.43906      0.41691         0.016665     -0.006953      0.040364
      7.54079      1.88435      0.41220        -0.105650      0.009190     -0.194863
      7.54518      5.65620      0.41691        -0.016496      0.006417      0.040093
      7.54583      9.43952      0.41699        -0.022534     -0.045793      0.009681
     -0.02102     -0.06644      1.92955         0.033127      0.242233      0.144094
      0.02108      3.84044      1.92942        -0.033891     -0.248404      0.147721
     -0.00001      7.54767      1.94683         0.000023     -0.000287      0.124334
      3.74955      0.02331      2.00138        -0.159224     -0.188527     -0.060681
      3.75502      3.75797      1.99894        -0.162379      0.135889     -0.013612
      3.77496      7.54661      1.98257        -0.009093      0.062902      0.021050
      7.56632      0.01586      1.99892         0.163558     -0.136095     -0.012784
      7.57180      3.75051      2.00138         0.160728      0.187649     -0.060272
      7.54647      7.54863      1.98256         0.009098     -0.062876      0.020969
      0.00004      1.88686      4.47833         0.000067      0.000352      0.422503
      0.00242      5.66217      4.39199        -0.020410     -0.055658     -0.118554
     -0.00244      9.43305      4.39201         0.020089      0.055229     -0.118739
      3.78296      1.87942      4.37788         0.021412      0.038056     -0.063821
      3.77701      5.65865      4.37785         0.003305      0.032265      0.048297
      3.77739      9.43588      4.37795        -0.042748     -0.028060      0.017883
      7.53833      1.89445      4.37795        -0.017310     -0.038449     -0.063893
      7.54405      5.65936      4.37796         0.042985      0.027820      0.017888
      7.54443      9.43661      4.37783        -0.003126     -0.032334      0.048633
      1.88023      1.90143      2.77705        -0.009284     -0.041243     -0.267601
      1.90627      5.65956      2.81173        -0.232489      0.019491     -0.002881
      1.90034      9.44076      2.80965        -0.188742     -0.009252      0.017649
      5.66078      1.88691      2.82965         0.000952     -0.000224     -0.229315
      5.65977      5.65551      2.80602         0.053929     -0.026070     -0.031818
      5.66168      9.43974      2.80602        -0.053942      0.026024     -0.031790
      9.44100      1.87229      2.77733         0.014117      0.041918     -0.271220
      9.42108      5.65457      2.80968         0.189325      0.008251      0.017029
      9.41512      9.43574      2.81170         0.232777     -0.019738     -0.002698
      1.89038      0.01508      5.18366         0.071819     -0.284704      0.090558
      1.89118      3.76130      5.18420         0.085832      0.233509      0.082860
      1.88963      7.54719      5.20064         0.007393      0.042161      0.005565
      5.66245      0.00780      5.19908         0.003730     -0.143443      0.048182
      5.65897      3.76602      5.19908        -0.003644      0.143412      0.048413
      5.66072      7.54763      5.20211         0.000040     -0.000144     -0.005157
      9.43026      0.01256      5.18423        -0.086302     -0.233036      0.081694
      9.43103      3.75869      5.18364        -0.071621      0.283604      0.090333
      9.43181      7.54804      5.20063        -0.007225     -0.042150      0.005341
      1.87218      1.88826      6.75297         0.073417     -0.016222      0.198233
      1.88835      5.65948      6.76809        -0.013662     -0.143115      0.056362
      1.88810      9.43553      6.76842        -0.014370      0.166059      0.031279
      5.66072      1.88690      6.76868         0.000150      0.000204      0.092582
      5.66070      5.65881      6.77052         0.002298      0.027570      0.020168
      5.66073      9.43646      6.77052        -0.002141     -0.027983      0.020158
      9.44925      1.88555      6.75297        -0.073436      0.017360      0.197028
      9.43334      5.65975      6.76842         0.014695     -0.167944      0.031410
      9.43309      9.43578      6.76808         0.013519      0.142927      0.055536
      1.89631     -0.00167      9.16717        -0.238352     -0.099235      0.018603
      1.89823      3.77615      9.16660        -0.278164      0.110245      0.015153
      1.89454      7.54607      9.16368         0.007213     -0.002797     -0.015059
      5.66120      0.00056      9.16864        -0.037586     -0.001242      0.028749
      5.66027      3.77326      9.16864         0.037369      0.001165      0.029041
      5.66072      7.54763      9.16580         0.000044     -0.000117      0.030515
      9.42315     -0.00235      9.16660         0.278219     -0.110033      0.014799
      9.42511      3.77552      9.16719         0.239744      0.098540      0.018214
      9.42691      7.54921      9.16369        -0.007097      0.002873     -0.015134
     -0.00132      0.01929      7.58749         0.019640     -0.003237     -0.032825
      0.00132      3.75453      7.58741        -0.020868      0.003118     -0.032164
      0.00001      7.54763      7.58722         0.000115     -0.000091     -0.120386
      3.77921      0.00308      7.59834        -0.217669      0.046070      0.005030
      3.77888      3.77096      7.59867        -0.192584     -0.044408     -0.018028
      3.77612      7.54761      7.59795        -0.020532      0.002406      0.012888
      7.54256      0.00285      7.59867         0.192778      0.044475     -0.018844
      7.54222      3.77074      7.59835         0.218667     -0.046246      0.004769
      7.54531      7.54765      7.59796         0.020709     -0.002746      0.013084
 -----------------------------------------------------------------------------------
    total drift:                               -0.005496      0.007229     -0.174868


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.80157232 eV

  energy  without entropy=    -1172.80157232  energy(sigma->0) =    -1172.80157232
 
 d Force = 0.1109906E+00[ 0.833E-01, 0.139E+00]  d Energy = 0.1106998E+00 0.291E-03
 d Force = 0.3073608E+01[ 0.251E+01, 0.364E+01]  d Ewald  = 0.3072562E+01 0.105E-02


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


    POTLOK:  cpu time    2.7654: real time    2.7681


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.110700  1 .order   -0.110991   -0.138651   -0.083330
  (g-gl).g = 0.953E-01      g.g   = 0.275E+00  gl.gl    = 0.682E+00
 g(Force)  = 0.275E+00   g(Stress)= 0.000E+00 ortho     =-0.323E-01
 gamma     =   0.13969
 trial     =   0.51207
 opt step  =   1.35356  (harmonic =   1.28341) maximal distance =0.03287635
 next E    = -1172.868751   (d E  =  -0.17788)


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


    WAVPRE:  cpu time    0.0373: real time    0.0621
    FEWALD:  cpu time    0.0049: real time    0.0049

 real space projection operators:
  total allocation   :      26216.36 KBytes
  max/ min on nodes  :       2192.08       2171.58

    ORTHCH:  cpu time    0.3441: real time    0.3484
     LOOP+:  cpu time  622.0772: real time  633.3340


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


    POTLOK:  cpu time    0.3250: real time    0.3279
    SETDIJ:  cpu time    2.4437: real time    2.4649
     EDDAV:  cpu time   59.2769: real time   60.3692
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1254: real time    0.1266
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.1736: real time   63.2911

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) : 0.3938952E+00  (-0.1244376E+01)
 number of electron     851.9999735 magnetization       3.9999999
 augmentation part      163.9555016 magnetization       0.8702816

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26050.82753856
  -exchange      EXHF   =      2657.56950932
  -V(xc)+E(xc)   XCENC  =      3212.42979745
  PAW double counting   =    103441.82248031  -102489.93537746
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13541.08260216
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.40768331 eV

  energy without entropy =    -1172.40768331  energy(sigma->0) =    -1172.40768331
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3154: real time    0.3195
    SETDIJ:  cpu time    2.4305: real time    2.4437
     EDDAV:  cpu time   58.0383: real time   58.5214
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1204
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9069: real time   61.4072

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.4091325E+00  (-0.2971540E+00)
 number of electron     851.9999734 magnetization       4.0000000
 augmentation part      163.9690005 magnetization       0.8699507

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26048.83162351
  -exchange      EXHF   =      2657.48746877
  -V(xc)+E(xc)   XCENC  =      3212.35829517
  PAW double counting   =    103418.04750485  -102466.39563769
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13543.09887117
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.81681579 eV

  energy without entropy =    -1172.81681579  energy(sigma->0) =    -1172.81681579
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3193: real time    0.3200
    SETDIJ:  cpu time    2.4433: real time    2.4441
     EDDAV:  cpu time   61.0556: real time   61.8470
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1205: real time    0.1207
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   63.9420: real time   64.7351

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.4885515E-01  (-0.3238281E-01)
 number of electron     851.9999734 magnetization       4.0000000
 augmentation part      163.9788436 magnetization       0.8718209

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26047.67701283
  -exchange      EXHF   =      2657.52283402
  -V(xc)+E(xc)   XCENC  =      3212.34444542
  PAW double counting   =    103385.52851834  -102433.97830271
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.22220096
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86567094 eV

  energy without entropy =    -1172.86567094  energy(sigma->0) =    -1172.86567094
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3222: real time    0.3233
    SETDIJ:  cpu time    2.4435: real time    2.4456
     EDDAV:  cpu time   58.5728: real time   58.9256
       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   61.4612: real time   61.8173

 eigenvalue-minimisations  :  3120
 total energy-change (2. order) : 0.1251510E-02  (-0.1652782E-02)
 number of electron     851.9999734 magnetization       4.0000000
 augmentation part      163.9770890 magnetization       0.8718114

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26047.03579345
  -exchange      EXHF   =      2657.52339080
  -V(xc)+E(xc)   XCENC  =      3212.33653701
  PAW double counting   =    103364.95775812  -102413.55596800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.70639169
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86441943 eV

  energy without entropy =    -1172.86441943  energy(sigma->0) =    -1172.86441943
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3171: real time    0.3175
    SETDIJ:  cpu time    2.4405: real time    2.4429
     EDDAV:  cpu time   59.2636: real time   60.0993
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1249: real time    0.1272
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1485: real time   62.9892

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.6314663E-03  (-0.3197100E-03)
 number of electron     851.9999734 magnetization       4.0000000
 augmentation part      163.9752032 magnetization       0.8714993

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26046.73347154
  -exchange      EXHF   =      2657.52394730
  -V(xc)+E(xc)   XCENC  =      3212.33274346
  PAW double counting   =    103353.77508724  -102402.44319286
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.93494935
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86378796 eV

  energy without entropy =    -1172.86378796  energy(sigma->0) =    -1172.86378796
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3261: real time    0.3310
    SETDIJ:  cpu time    2.4037: real time    2.4706
     EDDAV:  cpu time   61.1356: real time   61.9962
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1244
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   63.9909: real time   64.9251

 eigenvalue-minimisations  :  2832
 total energy-change (2. order) : 0.1009826E-03  (-0.1153671E-03)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9756949 magnetization       0.8712573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26046.56971045
  -exchange      EXHF   =      2657.52579629
  -V(xc)+E(xc)   XCENC  =      3212.33011814
  PAW double counting   =    103348.02157269  -102396.72048040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.06703104
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86368698 eV

  energy without entropy =    -1172.86368698  energy(sigma->0) =    -1172.86368698
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3246
    SETDIJ:  cpu time    2.4225: real time    2.4479
     EDDAV:  cpu time   58.3440: real time   61.9824
       DOS:  cpu time    0.0016: real time    0.0016
    CHARGE:  cpu time    0.1226: real time    0.1230
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2113: real time   64.8810

 eigenvalue-minimisations  :  2912
 total energy-change (2. order) : 0.3604691E-04  (-0.3271576E-04)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9753990 magnetization       0.8711705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26046.47370156
  -exchange      EXHF   =      2657.52651286
  -V(xc)+E(xc)   XCENC  =      3212.32844874
  PAW double counting   =    103344.94747198  -102393.66545789
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.14297286
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86365093 eV

  energy without entropy =    -1172.86365093  energy(sigma->0) =    -1172.86365093
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3228
    SETDIJ:  cpu time    2.4302: real time    2.4426
     EDDAV:  cpu time   59.7053: real time   60.5094
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1189
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.5743: real time   63.3959

 eigenvalue-minimisations  :  2480
 total energy-change (2. order) : 0.1840779E-04  (-0.5857876E-05)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9752613 magnetization       0.8711157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26046.41384427
  -exchange      EXHF   =      2657.52791884
  -V(xc)+E(xc)   XCENC  =      3212.32758614
  PAW double counting   =    103343.23758942  -102391.96481022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.19412021
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86363253 eV

  energy without entropy =    -1172.86363253  energy(sigma->0) =    -1172.86363253
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     10(   9)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3185
    SETDIJ:  cpu time    2.4704: real time    2.4710
     EDDAV:  cpu time   58.4534: real time   60.1221
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.2424: real time   62.9125

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.7456227E-05  (-0.1836773E-05)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9752613 magnetization       0.8711157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.20107509
  -Hartree energ DENC   =    -26046.37561330
  -exchange      EXHF   =      2657.52859787
  -V(xc)+E(xc)   XCENC  =      3212.32705537
  PAW double counting   =    103342.31902956  -102391.05055497
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.22818740
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86362507 eV

  energy without entropy =    -1172.86362507  energy(sigma->0) =    -1172.86362507
  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 -72.1402       2 -72.1411       3 -72.3980       4 -72.4967       5 -72.5162
       6 -72.3972       7 -72.5158       8 -72.4969       9 -72.1286      10 -72.1280
      11 -72.2596      12 -72.5245      13 -72.5147      14 -72.5282      15 -72.5148
      16 -72.5242      17 -72.5283      18 -72.5818      19 -72.5748      20 -72.5339
      21 -72.5342      22 -72.5341      23 -72.5193      24 -72.5750      25 -72.5820
      26 -72.5339      27 -72.5361      28 -72.4962      29 -72.5072      30 -72.5552
      31 -72.5110      32 -72.5112      33 -72.5356      34 -72.5069      35 -72.4965
      36 -64.9657      37 -64.1826      38 -64.1848      39 -64.2676      40 -64.1884
      41 -64.1995      42 -64.2671      43 -64.1997      44 -64.1889      45 -63.7916
      46 -63.7894      47 -63.7717      48 -64.2153      49 -64.2298      50 -64.2420
      51 -64.2307      52 -64.2139      53 -64.2420      54 -65.1478      55 -64.1454
      56 -64.1456      57 -64.3577      58 -64.1584      59 -64.1690      60 -64.3562
      61 -64.1685      62 -64.1584      63 -65.1006      64 -64.1263      65 -64.1273
      66 -64.4644      67 -64.1765      68 -64.1767      69 -65.1020      70 -64.1268
      71 -64.1269      72 -64.1901      73 -64.1959      74 -64.1650      75 -64.2011
      76 -64.2010      77 -64.1794      78 -64.1960      79 -64.1895      80 -64.1653
      81 -64.4597      82 -64.2359      83 -64.2309      84 -64.2809      85 -64.2004
      86 -64.2007      87 -64.4597      88 -64.2310      89 -64.2358      90 -64.1577
      91 -64.1684      92 -64.1550      93 -64.1702      94 -64.1707      95 -64.1842
      96 -64.1688      97 -64.1571      98 -64.1552      99 -64.1770     100 -64.1785
     101 -64.1006     102 -64.1948     103 -64.2048     104 -64.1872     105 -64.2063
     106 -64.1953     107 -64.1866
 
 
 
 E-fermi :   2.4319     XC(G=0):  -8.7465     alpha+bet :-12.3988

 Fermi energy:         2.4319235833

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5430      1.00000
      2     -58.5419      1.00000
      3     -58.5363      1.00000
      4     -58.5352      1.00000
      5     -58.5296      1.00000
      6     -58.5068      1.00000
      7     -58.5029      1.00000
      8     -58.5008      1.00000
      9     -58.4995      1.00000
     10     -58.4911      1.00000
     11     -58.4877      1.00000
     12     -58.4861      1.00000
     13     -58.4855      1.00000
     14     -58.4843      1.00000
     15     -58.4813      1.00000
     16     -58.4798      1.00000
     17     -58.4790      1.00000
     18     -58.4763      1.00000
     19     -58.4736      1.00000
     20     -58.4726      1.00000
     21     -58.4671      1.00000
     22     -58.4661      1.00000
     23     -58.4600      1.00000
     24     -58.4588      1.00000
     25     -58.4547      1.00000
     26     -58.4543      1.00000
     27     -58.4447      1.00000
     28     -58.4440      1.00000
     29     -58.3624      1.00000
     30     -58.3608      1.00000
     31     -58.2410      1.00000
     32     -58.1305      1.00000
     33     -58.1296      1.00000
     34     -58.0953      1.00000
     35     -58.0944      1.00000
     36     -33.3418      1.00000
     37     -33.3250      1.00000
     38     -33.3248      1.00000
     39     -33.3224      1.00000
     40     -33.3152      1.00000
     41     -33.3151      1.00000
     42     -33.3125      1.00000
     43     -33.3015      1.00000
     44     -33.2896      1.00000
     45     -33.2673      1.00000
     46     -33.2662      1.00000
     47     -33.2635      1.00000
     48     -33.2606      1.00000
     49     -33.2500      1.00000
     50     -33.2493      1.00000
     51     -33.2479      1.00000
     52     -33.2422      1.00000
     53     -33.2382      1.00000
     54     -33.2300      1.00000
     55     -33.2237      1.00000
     56     -33.2157      1.00000
     57     -33.2098      1.00000
     58     -33.2056      1.00000
     59     -33.1926      1.00000
     60     -33.1836      1.00000
     61     -33.1829      1.00000
     62     -33.1710      1.00000
     63     -33.1500      1.00000
     64     -33.1496      1.00000
     65     -33.1385      1.00000
     66     -33.1314      1.00000
     67     -33.1295      1.00000
     68     -33.1272      1.00000
     69     -33.1271      1.00000
     70     -33.1258      1.00000
     71     -33.1234      1.00000
     72     -33.1169      1.00000
     73     -33.1149      1.00000
     74     -33.1120      1.00000
     75     -33.1095      1.00000
     76     -33.1082      1.00000
     77     -33.1070      1.00000
     78     -33.1006      1.00000
     79     -33.0990      1.00000
     80     -33.0982      1.00000
     81     -33.0965      1.00000
     82     -33.0960      1.00000
     83     -33.0883      1.00000
     84     -33.0862      1.00000
     85     -33.0852      1.00000
     86     -33.0751      1.00000
     87     -33.0746      1.00000
     88     -33.0733      1.00000
     89     -33.0592      1.00000
     90     -33.0561      1.00000
     91     -33.0537      1.00000
     92     -33.0477      1.00000
     93     -33.0444      1.00000
     94     -33.0443      1.00000
     95     -33.0433      1.00000
     96     -33.0368      1.00000
     97     -33.0336      1.00000
     98     -33.0301      1.00000
     99     -33.0258      1.00000
    100     -33.0108      1.00000
    101     -33.0079      1.00000
    102     -33.0052      1.00000
    103     -33.0026      1.00000
    104     -32.9915      1.00000
    105     -32.9890      1.00000
    106     -32.9859      1.00000
    107     -32.9809      1.00000
    108     -32.9789      1.00000
    109     -32.9722      1.00000
    110     -32.9678      1.00000
    111     -32.9632      1.00000
    112     -32.9619      1.00000
    113     -32.9560      1.00000
    114     -32.9548      1.00000
    115     -32.9484      1.00000
    116     -32.9418      1.00000
    117     -32.9393      1.00000
    118     -32.9390      1.00000
    119     -32.9363      1.00000
    120     -32.9331      1.00000
    121     -32.9280      1.00000
    122     -32.9108      1.00000
    123     -32.9102      1.00000
    124     -32.9017      1.00000
    125     -32.9000      1.00000
    126     -32.8997      1.00000
    127     -32.8968      1.00000
    128     -32.8846      1.00000
    129     -32.8821      1.00000
    130     -32.8108      1.00000
    131     -32.7570      1.00000
    132     -32.7430      1.00000
    133     -32.7419      1.00000
    134     -32.7256      1.00000
    135     -32.6739      1.00000
    136     -32.6716      1.00000
    137     -32.6708      1.00000
    138     -32.6534      1.00000
    139     -32.6028      1.00000
    140     -32.5926      1.00000
    141     -17.4311      1.00000
    142     -17.1175      1.00000
    143     -17.0774      1.00000
    144     -16.9737      1.00000
    145     -16.8571      1.00000
    146     -16.8022      1.00000
    147     -16.7495      1.00000
    148     -16.7288      1.00000
    149     -16.6971      1.00000
    150     -16.6270      1.00000
    151     -16.6095      1.00000
    152     -16.5664      1.00000
    153     -16.5487      1.00000
    154     -16.4334      1.00000
    155     -16.3125      1.00000
    156     -16.2984      1.00000
    157     -16.2727      1.00000
    158     -16.2548      1.00000
    159     -16.1226      1.00000
    160     -16.0996      1.00000
    161     -16.0705      1.00000
    162     -16.0439      1.00000
    163     -16.0097      1.00000
    164     -15.9733      1.00000
    165     -15.9728      1.00000
    166     -15.9690      1.00000
    167     -15.9662      1.00000
    168     -15.9639      1.00000
    169     -15.9485      1.00000
    170     -15.9328      1.00000
    171     -15.9244      1.00000
    172     -15.9164      1.00000
    173     -15.9112      1.00000
    174     -15.9056      1.00000
    175     -15.8966      1.00000
    176     -15.8866      1.00000
    177     -15.8819      1.00000
    178     -15.8748      1.00000
    179     -15.8527      1.00000
    180     -15.8424      1.00000
    181     -15.8380      1.00000
    182     -15.7755      1.00000
    183     -15.7656      1.00000
    184     -15.7153      1.00000
    185     -15.6949      1.00000
    186     -15.6780      1.00000
    187     -15.6735      1.00000
    188     -15.6680      1.00000
    189     -15.6391      1.00000
    190     -15.6380      1.00000
    191     -15.6279      1.00000
    192     -15.5983      1.00000
    193     -15.5911      1.00000
    194     -15.5889      1.00000
    195     -15.5756      1.00000
    196     -15.5530      1.00000
    197     -15.5462      1.00000
    198     -15.5437      1.00000
    199     -15.5354      1.00000
    200     -15.5308      1.00000
    201     -15.5069      1.00000
    202     -15.4954      1.00000
    203     -15.4910      1.00000
    204     -15.4875      1.00000
    205     -15.4827      1.00000
    206     -15.4450      1.00000
    207     -15.4076      1.00000
    208     -15.3983      1.00000
    209     -15.3738      1.00000
    210     -15.3492      1.00000
    211     -15.0743      1.00000
    212     -14.9753      1.00000
    213      -3.0928      1.00000
    214      -3.0827      1.00000
    215      -3.0579      1.00000
    216      -3.0382      1.00000
    217      -3.0304      1.00000
    218      -3.0137      1.00000
    219      -3.0116      1.00000
    220      -2.9991      1.00000
    221      -2.9910      1.00000
    222      -2.9737      1.00000
    223      -2.9596      1.00000
    224      -2.9589      1.00000
    225      -2.9454      1.00000
    226      -2.9323      1.00000
    227      -2.9311      1.00000
    228      -2.9253      1.00000
    229      -2.8765      1.00000
    230      -2.8723      1.00000
    231      -2.8294      1.00000
    232      -2.8274      1.00000
    233      -2.7371      1.00000
    234      -2.7354      1.00000
    235      -2.6398      1.00000
    236      -2.6213      1.00000
    237      -2.5054      1.00000
    238      -2.4746      1.00000
    239      -2.4711      1.00000
    240      -2.4042      1.00000
    241      -2.3486      1.00000
    242      -2.2988      1.00000
    243      -2.2653      1.00000
    244      -2.2622      1.00000
    245      -2.2001      1.00000
    246      -2.0650      1.00000
    247      -2.0509      1.00000
    248      -2.0354      1.00000
    249      -2.0330      1.00000
    250      -1.9934      1.00000
    251      -1.9838      1.00000
    252      -1.9713      1.00000
    253      -1.9676      1.00000
    254      -1.9595      1.00000
    255      -1.9518      1.00000
    256      -1.9221      1.00000
    257      -1.9208      1.00000
    258      -1.9190      1.00000
    259      -1.9071      1.00000
    260      -1.9022      1.00000
    261      -1.8887      1.00000
    262      -1.8860      1.00000
    263      -1.8785      1.00000
    264      -1.8446      1.00000
    265      -1.8390      1.00000
    266      -1.8095      1.00000
    267      -1.8056      1.00000
    268      -1.7945      1.00000
    269      -1.7848      1.00000
    270      -1.7700      1.00000
    271      -1.7286      1.00000
    272      -1.7168      1.00000
    273      -1.6580      1.00000
    274      -1.6563      1.00000
    275      -1.6185      1.00000
    276      -1.5337      1.00000
    277      -1.4809      1.00000
    278      -1.4701      1.00000
    279      -1.4485      1.00000
    280      -1.4439      1.00000
    281      -1.4394      1.00000
    282      -1.4210      1.00000
    283      -1.4123      1.00000
    284      -1.3967      1.00000
    285      -1.3601      1.00000
    286      -1.3352      1.00000
    287      -1.3243      1.00000
    288      -1.2896      1.00000
    289      -1.2862      1.00000
    290      -1.2506      1.00000
    291      -1.2455      1.00000
    292      -1.2382      1.00000
    293      -1.2203      1.00000
    294      -1.2109      1.00000
    295      -1.2067      1.00000
    296      -1.2023      1.00000
    297      -1.1837      1.00000
    298      -1.1816      1.00000
    299      -1.1792      1.00000
    300      -1.1655      1.00000
    301      -1.1541      1.00000
    302      -1.1501      1.00000
    303      -1.1270      1.00000
    304      -1.1093      1.00000
    305      -1.1082      1.00000
    306      -1.1033      1.00000
    307      -1.0902      1.00000
    308      -1.0775      1.00000
    309      -1.0680      1.00000
    310      -1.0546      1.00000
    311      -1.0480      1.00000
    312      -1.0471      1.00000
    313      -1.0439      1.00000
    314      -1.0257      1.00000
    315      -1.0185      1.00000
    316      -1.0175      1.00000
    317      -1.0036      1.00000
    318      -0.9872      1.00000
    319      -0.9097      1.00000
    320      -0.8465      1.00000
    321      -0.8422      1.00000
    322      -0.8168      1.00000
    323      -0.8081      1.00000
    324      -0.7548      1.00000
    325      -0.7356      1.00000
    326      -0.7300      1.00000
    327      -0.5349      1.00000
    328      -0.4868      1.00000
    329      -0.4745      1.00000
    330      -0.3659      1.00000
    331      -0.3307      1.00000
    332      -0.2695      1.00000
    333      -0.2387      1.00000
    334      -0.2026      1.00000
    335      -0.1873      1.00000
    336      -0.1681      1.00000
    337      -0.1656      1.00000
    338      -0.1431      1.00000
    339      -0.1280      1.00000
    340      -0.1247      1.00000
    341      -0.1119      1.00000
    342      -0.1064      1.00000
    343      -0.1047      1.00000
    344      -0.0846      1.00000
    345      -0.0668      1.00000
    346      -0.0511      1.00000
    347       0.0067      1.00000
    348       0.0253      1.00000
    349       0.0380      1.00000
    350       0.1327      1.00000
    351       0.2073      1.00000
    352       0.3231      1.00000
    353       0.3320      1.00000
    354       0.3817      1.00000
    355       0.3839      1.00000
    356       0.4035      1.00000
    357       0.4091      1.00000
    358       0.4385      1.00000
    359       0.4466      1.00000
    360       0.4545      1.00000
    361       0.4600      1.00000
    362       0.4702      1.00000
    363       0.5069      1.00000
    364       0.5123      1.00000
    365       0.5189      1.00000
    366       0.5393      1.00000
    367       0.5544      1.00000
    368       0.5896      1.00000
    369       0.6013      1.00000
    370       0.6489      1.00000
    371       0.6555      1.00000
    372       0.6977      1.00000
    373       0.7056      1.00000
    374       0.7391      1.00000
    375       0.7432      1.00000
    376       0.7915      1.00000
    377       0.8737      1.00000
    378       0.8943      1.00000
    379       0.9608      1.00000
    380       1.0179      1.00000
    381       1.0825      1.00000
    382       1.0973      1.00000
    383       1.1038      1.00000
    384       1.1552      1.00000
    385       1.1603      1.00000
    386       1.1843      1.00000
    387       1.1870      1.00000
    388       1.2359      1.00000
    389       1.2388      1.00000
    390       1.2424      1.00000
    391       1.2533      1.00000
    392       1.2698      1.00000
    393       1.2783      1.00000
    394       1.2881      1.00000
    395       1.2932      1.00000
    396       1.3070      1.00000
    397       1.3185      1.00000
    398       1.3367      1.00000
    399       1.3382      1.00000
    400       1.3690      1.00000
    401       1.3788      1.00000
    402       1.4092      1.00000
    403       1.4105      1.00000
    404       1.4267      1.00000
    405       1.4363      1.00000
    406       1.4528      1.00000
    407       1.4705      1.00000
    408       1.4812      1.00000
    409       1.4942      1.00000
    410       1.4990      1.00000
    411       1.6258      1.00000
    412       1.6474      1.00000
    413       1.6774      1.00000
    414       1.6991      1.00000
    415       1.8052      1.00000
    416       1.8288      1.00000
    417       1.8381      1.00000
    418       1.8738      1.00000
    419       1.8961      1.00000
    420       1.9022      1.00000
    421       1.9180      1.00000
    422       1.9446      1.00000
    423       2.0070      1.00000
    424       2.0147      1.00000
    425       2.0427      1.00000
    426       2.0442      1.00000
    427       2.0471      1.00000
    428       2.0702      1.00000
    429       5.8963      0.00000
    430       6.2807      0.00000
    431       6.3400      0.00000
    432       6.7281      0.00000
    433       6.8063      0.00000
    434       6.8366      0.00000
    435       6.8393      0.00000
    436       6.8864      0.00000
    437       6.8892      0.00000
    438       6.8938      0.00000
    439       6.9104      0.00000
    440       6.9176      0.00000
    441       6.9851      0.00000
    442       6.9985      0.00000
    443       7.0263      0.00000
    444       7.0359      0.00000
    445       7.0453      0.00000
    446       7.0536      0.00000
    447       7.0668      0.00000
    448       7.0830      0.00000
    449       7.0901      0.00000
    450       7.1038      0.00000
    451       7.1207      0.00000
    452       7.1353      0.00000
    453       7.1604      0.00000
    454       7.1633      0.00000
    455       7.1792      0.00000
    456       7.1925      0.00000
    457       7.2130      0.00000
    458       7.2250      0.00000
    459       7.2330      0.00000
    460       7.2422      0.00000
    461       7.2506      0.00000
    462       7.2757      0.00000
    463       7.2991      0.00000
    464       7.3144      0.00000
    465       7.3344      0.00000
    466       7.3415      0.00000
    467       7.3456      0.00000
    468       7.3648      0.00000
    469       7.3690      0.00000
    470       7.3923      0.00000
    471       7.4267      0.00000
    472       7.4401      0.00000
    473       7.4421      0.00000
    474       7.4438      0.00000
    475       7.4642      0.00000
    476       7.4644      0.00000
    477       7.4731      0.00000
    478       7.4773      0.00000
    479       7.4874      0.00000
    480       7.4910      0.00000
    481       7.4972      0.00000
    482       7.5171      0.00000
    483       7.5209      0.00000
    484       7.5313      0.00000
    485       7.5485      0.00000
    486       7.5677      0.00000
    487       7.6151      0.00000
    488       7.6323      0.00000
    489       7.6767      0.00000
    490       7.6839      0.00000
    491       7.7201      0.00000
    492       7.7233      0.00000
    493       7.7689      0.00000
    494       7.7795      0.00000
    495       7.8023      0.00000
    496       7.8204      0.00000
    497       7.8406      0.00000
    498       7.8481      0.00000
    499       7.8598      0.00000
    500       7.9019      0.00000
    501       7.9342      0.00000
    502       7.9431      0.00000
    503       7.9602      0.00000
    504       7.9662      0.00000
    505       7.9977      0.00000
    506       8.0502      0.00000
    507       8.0622      0.00000
    508       8.1287      0.00000
    509       8.1920      0.00000
    510       8.2001      0.00000
    511       8.2480      0.00000
    512       8.2626      0.00000
    513       8.3125      0.00000
    514       8.3204      0.00000
    515       8.3622      0.00000
    516       8.3639      0.00000
    517       8.3873      0.00000
    518       8.3964      0.00000
    519       8.4033      0.00000
    520       8.4250      0.00000
    521       8.4365      0.00000
    522       8.4413      0.00000
    523       8.4598      0.00000
    524       8.4673      0.00000
    525       8.4840      0.00000
    526       8.5368      0.00000
    527       8.5438      0.00000
    528       8.5773      0.00000
    529       8.6290      0.00000
    530       8.6423      0.00000
    531       8.6805      0.00000
    532       8.7366      0.00000
    533       8.7443      0.00000
    534       8.7604      0.00000
    535       8.8579      0.00000
    536       8.9204      0.00000
    537       9.0511      0.00000
    538       9.0690      0.00000
    539       9.1132      0.00000
    540       9.1194      0.00000
    541       9.1304      0.00000
    542       9.1880      0.00000
    543       9.2136      0.00000
    544       9.2414      0.00000
    545       9.2569      0.00000
    546       9.5643      0.00000
    547       9.6432      0.00000
    548       9.7205      0.00000
    549       9.7285      0.00000
    550       9.7353      0.00000
    551       9.7503      0.00000
    552       9.7551      0.00000
    553       9.7922      0.00000
    554       9.8017      0.00000
    555       9.8061      0.00000
    556       9.8149      0.00000
    557       9.8740      0.00000
    558       9.8832      0.00000
    559       9.9463      0.00000
    560       9.9579      0.00000
    561       9.9859      0.00000
    562       9.9985      0.00000
    563      10.0423      0.00000
    564      10.0428      0.00000
    565      10.0560      0.00000
    566      10.0673      0.00000
    567      10.0987      0.00000
    568      10.1027      0.00000
 Fermi energy:         2.4319235833

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5516      1.00000
      2     -58.5503      1.00000
      3     -58.5402      1.00000
      4     -58.5384      1.00000
      5     -58.5317      1.00000
      6     -58.5269      1.00000
      7     -58.5258      1.00000
      8     -58.5072      1.00000
      9     -58.5036      1.00000
     10     -58.5012      1.00000
     11     -58.5002      1.00000
     12     -58.4914      1.00000
     13     -58.4888      1.00000
     14     -58.4858      1.00000
     15     -58.4824      1.00000
     16     -58.4813      1.00000
     17     -58.4799      1.00000
     18     -58.4777      1.00000
     19     -58.4751      1.00000
     20     -58.4739      1.00000
     21     -58.4683      1.00000
     22     -58.4673      1.00000
     23     -58.4614      1.00000
     24     -58.4601      1.00000
     25     -58.4560      1.00000
     26     -58.4554      1.00000
     27     -58.4462      1.00000
     28     -58.4455      1.00000
     29     -58.4040      1.00000
     30     -58.4027      1.00000
     31     -58.2421      1.00000
     32     -58.1437      1.00000
     33     -58.1430      1.00000
     34     -58.1097      1.00000
     35     -58.1089      1.00000
     36     -33.3520      1.00000
     37     -33.3455      1.00000
     38     -33.3316      1.00000
     39     -33.3257      1.00000
     40     -33.3256      1.00000
     41     -33.3197      1.00000
     42     -33.3166      1.00000
     43     -33.3065      1.00000
     44     -33.2909      1.00000
     45     -33.2766      1.00000
     46     -33.2696      1.00000
     47     -33.2669      1.00000
     48     -33.2667      1.00000
     49     -33.2541      1.00000
     50     -33.2536      1.00000
     51     -33.2525      1.00000
     52     -33.2508      1.00000
     53     -33.2407      1.00000
     54     -33.2355      1.00000
     55     -33.2288      1.00000
     56     -33.2203      1.00000
     57     -33.2151      1.00000
     58     -33.2082      1.00000
     59     -33.1955      1.00000
     60     -33.1907      1.00000
     61     -33.1891      1.00000
     62     -33.1774      1.00000
     63     -33.1667      1.00000
     64     -33.1578      1.00000
     65     -33.1451      1.00000
     66     -33.1396      1.00000
     67     -33.1382      1.00000
     68     -33.1376      1.00000
     69     -33.1347      1.00000
     70     -33.1325      1.00000
     71     -33.1258      1.00000
     72     -33.1218      1.00000
     73     -33.1204      1.00000
     74     -33.1186      1.00000
     75     -33.1145      1.00000
     76     -33.1121      1.00000
     77     -33.1105      1.00000
     78     -33.1078      1.00000
     79     -33.1051      1.00000
     80     -33.1041      1.00000
     81     -33.1033      1.00000
     82     -33.0976      1.00000
     83     -33.0972      1.00000
     84     -33.0935      1.00000
     85     -33.0908      1.00000
     86     -33.0834      1.00000
     87     -33.0788      1.00000
     88     -33.0782      1.00000
     89     -33.0732      1.00000
     90     -33.0705      1.00000
     91     -33.0656      1.00000
     92     -33.0608      1.00000
     93     -33.0548      1.00000
     94     -33.0529      1.00000
     95     -33.0516      1.00000
     96     -33.0464      1.00000
     97     -33.0460      1.00000
     98     -33.0355      1.00000
     99     -33.0317      1.00000
    100     -33.0188      1.00000
    101     -33.0130      1.00000
    102     -33.0121      1.00000
    103     -33.0059      1.00000
    104     -32.9960      1.00000
    105     -32.9931      1.00000
    106     -32.9908      1.00000
    107     -32.9895      1.00000
    108     -32.9834      1.00000
    109     -32.9773      1.00000
    110     -32.9748      1.00000
    111     -32.9728      1.00000
    112     -32.9706      1.00000
    113     -32.9662      1.00000
    114     -32.9635      1.00000
    115     -32.9593      1.00000
    116     -32.9580      1.00000
    117     -32.9533      1.00000
    118     -32.9532      1.00000
    119     -32.9514      1.00000
    120     -32.9431      1.00000
    121     -32.9384      1.00000
    122     -32.9150      1.00000
    123     -32.9120      1.00000
    124     -32.9106      1.00000
    125     -32.9092      1.00000
    126     -32.9030      1.00000
    127     -32.9008      1.00000
    128     -32.8984      1.00000
    129     -32.8970      1.00000
    130     -32.8121      1.00000
    131     -32.7865      1.00000
    132     -32.7615      1.00000
    133     -32.7430      1.00000
    134     -32.7420      1.00000
    135     -32.6964      1.00000
    136     -32.6940      1.00000
    137     -32.6733      1.00000
    138     -32.6539      1.00000
    139     -32.6117      1.00000
    140     -32.6009      1.00000
    141     -17.2054      1.00000
    142     -16.8420      1.00000
    143     -16.8366      1.00000
    144     -16.7918      1.00000
    145     -16.7693      1.00000
    146     -16.6126      1.00000
    147     -16.6028      1.00000
    148     -16.5763      1.00000
    149     -16.5499      1.00000
    150     -16.5422      1.00000
    151     -16.4504      1.00000
    152     -16.3207      1.00000
    153     -16.2834      1.00000
    154     -16.2419      1.00000
    155     -16.1961      1.00000
    156     -16.1092      1.00000
    157     -16.0512      1.00000
    158     -16.0313      1.00000
    159     -16.0030      1.00000
    160     -15.9672      1.00000
    161     -15.9595      1.00000
    162     -15.9554      1.00000
    163     -15.9537      1.00000
    164     -15.9454      1.00000
    165     -15.9435      1.00000
    166     -15.9325      1.00000
    167     -15.9219      1.00000
    168     -15.9191      1.00000
    169     -15.9134      1.00000
    170     -15.9001      1.00000
    171     -15.8971      1.00000
    172     -15.8814      1.00000
    173     -15.8813      1.00000
    174     -15.8634      1.00000
    175     -15.8525      1.00000
    176     -15.8385      1.00000
    177     -15.8287      1.00000
    178     -15.7655      1.00000
    179     -15.7469      1.00000
    180     -15.7017      1.00000
    181     -15.6924      1.00000
    182     -15.6847      1.00000
    183     -15.6665      1.00000
    184     -15.6542      1.00000
    185     -15.6255      1.00000
    186     -15.6236      1.00000
    187     -15.6182      1.00000
    188     -15.5943      1.00000
    189     -15.5811      1.00000
    190     -15.5720      1.00000
    191     -15.5633      1.00000
    192     -15.5424      1.00000
    193     -15.5415      1.00000
    194     -15.5399      1.00000
    195     -15.5275      1.00000
    196     -15.5010      1.00000
    197     -15.4965      1.00000
    198     -15.4877      1.00000
    199     -15.4803      1.00000
    200     -15.4768      1.00000
    201     -15.4568      1.00000
    202     -15.4393      1.00000
    203     -15.4065      1.00000
    204     -15.3843      1.00000
    205     -15.3557      1.00000
    206     -15.3377      1.00000
    207     -15.0262      1.00000
    208     -14.9247      1.00000
    209     -14.7862      1.00000
    210     -14.6300      1.00000
    211     -14.5341      1.00000
    212     -14.4376      1.00000
    213      -3.0612      1.00000
    214      -3.0580      1.00000
    215      -3.0276      1.00000
    216      -3.0267      1.00000
    217      -3.0154      1.00000
    218      -3.0024      1.00000
    219      -2.9972      1.00000
    220      -2.9708      1.00000
    221      -2.9694      1.00000
    222      -2.9614      1.00000
    223      -2.9491      1.00000
    224      -2.9260      1.00000
    225      -2.9202      1.00000
    226      -2.9126      1.00000
    227      -2.9047      1.00000
    228      -2.8835      1.00000
    229      -2.8595      1.00000
    230      -2.8080      1.00000
    231      -2.8020      1.00000
    232      -2.7303      1.00000
    233      -2.7244      1.00000
    234      -2.5900      1.00000
    235      -2.5485      1.00000
    236      -2.4380      1.00000
    237      -2.3780      1.00000
    238      -2.3747      1.00000
    239      -2.3746      1.00000
    240      -2.3585      1.00000
    241      -2.2862      1.00000
    242      -2.2294      1.00000
    243      -2.2107      1.00000
    244      -2.2000      1.00000
    245      -2.1258      1.00000
    246      -2.0372      1.00000
    247      -1.9828      1.00000
    248      -1.9719      1.00000
    249      -1.9628      1.00000
    250      -1.9504      1.00000
    251      -1.9434      1.00000
    252      -1.9349      1.00000
    253      -1.9175      1.00000
    254      -1.9130      1.00000
    255      -1.9101      1.00000
    256      -1.9053      1.00000
    257      -1.9025      1.00000
    258      -1.8903      1.00000
    259      -1.8684      1.00000
    260      -1.8391      1.00000
    261      -1.8151      1.00000
    262      -1.7977      1.00000
    263      -1.7938      1.00000
    264      -1.7738      1.00000
    265      -1.7693      1.00000
    266      -1.7656      1.00000
    267      -1.7257      1.00000
    268      -1.7121      1.00000
    269      -1.6411      1.00000
    270      -1.6346      1.00000
    271      -1.6263      1.00000
    272      -1.6218      1.00000
    273      -1.6213      1.00000
    274      -1.4941      1.00000
    275      -1.4326      1.00000
    276      -1.4039      1.00000
    277      -1.3816      1.00000
    278      -1.3787      1.00000
    279      -1.3702      1.00000
    280      -1.3201      1.00000
    281      -1.3161      1.00000
    282      -1.2991      1.00000
    283      -1.2803      1.00000
    284      -1.2793      1.00000
    285      -1.2608      1.00000
    286      -1.2304      1.00000
    287      -1.2273      1.00000
    288      -1.2211      1.00000
    289      -1.2136      1.00000
    290      -1.2053      1.00000
    291      -1.2031      1.00000
    292      -1.1989      1.00000
    293      -1.1803      1.00000
    294      -1.1798      1.00000
    295      -1.1758      1.00000
    296      -1.1627      1.00000
    297      -1.1443      1.00000
    298      -1.1196      1.00000
    299      -1.1150      1.00000
    300      -1.1044      1.00000
    301      -1.0923      1.00000
    302      -1.0862      1.00000
    303      -1.0688      1.00000
    304      -1.0617      1.00000
    305      -1.0537      1.00000
    306      -1.0338      1.00000
    307      -1.0301      1.00000
    308      -1.0237      1.00000
    309      -1.0219      1.00000
    310      -1.0149      1.00000
    311      -0.9962      1.00000
    312      -0.9929      1.00000
    313      -0.9437      1.00000
    314      -0.8911      1.00000
    315      -0.8895      1.00000
    316      -0.8784      1.00000
    317      -0.8753      1.00000
    318      -0.8184      1.00000
    319      -0.7864      1.00000
    320      -0.7829      1.00000
    321      -0.7150      1.00000
    322      -0.6917      1.00000
    323      -0.5978      1.00000
    324      -0.5685      1.00000
    325      -0.5397      1.00000
    326      -0.3915      1.00000
    327      -0.2857      1.00000
    328      -0.2481      1.00000
    329      -0.2423      1.00000
    330      -0.2329      1.00000
    331      -0.2226      1.00000
    332      -0.1764      1.00000
    333      -0.1533      1.00000
    334      -0.1509      1.00000
    335      -0.1226      1.00000
    336      -0.1207      1.00000
    337      -0.1166      1.00000
    338      -0.0995      1.00000
    339      -0.0959      1.00000
    340      -0.0725      1.00000
    341      -0.0479      1.00000
    342      -0.0379      1.00000
    343       0.0398      1.00000
    344       0.0456      1.00000
    345       0.0851      1.00000
    346       0.1624      1.00000
    347       0.2180      1.00000
    348       0.3503      1.00000
    349       0.3892      1.00000
    350       0.3967      1.00000
    351       0.4148      1.00000
    352       0.4240      1.00000
    353       0.4330      1.00000
    354       0.4561      1.00000
    355       0.4584      1.00000
    356       0.4981      1.00000
    357       0.4995      1.00000
    358       0.5146      1.00000
    359       0.5438      1.00000
    360       0.5448      1.00000
    361       0.5750      1.00000
    362       0.5780      1.00000
    363       0.5972      1.00000
    364       0.6462      1.00000
    365       0.6722      1.00000
    366       0.6860      1.00000
    367       0.7165      1.00000
    368       0.7243      1.00000
    369       0.7849      1.00000
    370       0.8017      1.00000
    371       0.8040      1.00000
    372       0.8698      1.00000
    373       0.8844      1.00000
    374       0.9297      1.00000
    375       0.9695      1.00000
    376       1.1226      1.00000
    377       1.1283      1.00000
    378       1.1490      1.00000
    379       1.1832      1.00000
    380       1.1843      1.00000
    381       1.1861      1.00000
    382       1.2087      1.00000
    383       1.2418      1.00000
    384       1.2587      1.00000
    385       1.2601      1.00000
    386       1.2639      1.00000
    387       1.2718      1.00000
    388       1.2953      1.00000
    389       1.3110      1.00000
    390       1.3179      1.00000
    391       1.3376      1.00000
    392       1.3391      1.00000
    393       1.3440      1.00000
    394       1.3538      1.00000
    395       1.3575      1.00000
    396       1.4044      1.00000
    397       1.4173      1.00000
    398       1.4275      1.00000
    399       1.4474      1.00000
    400       1.4860      1.00000
    401       1.5060      1.00000
    402       1.5083      1.00000
    403       1.5558      1.00000
    404       1.5593      1.00000
    405       1.5706      1.00000
    406       1.5970      1.00000
    407       1.6598      1.00000
    408       1.7302      1.00000
    409       1.7430      1.00000
    410       1.7637      1.00000
    411       1.7989      1.00000
    412       1.8371      1.00000
    413       1.8475      1.00000
    414       1.9015      1.00000
    415       1.9183      1.00000
    416       1.9253      1.00000
    417       1.9985      1.00000
    418       2.0018      1.00000
    419       2.0452      1.00000
    420       2.0836      1.00000
    421       2.0983      1.00000
    422       2.1150      1.00000
    423       2.1715      1.00000
    424       2.1800      1.00000
    425       4.6520      0.00000
    426       4.7257      0.00000
    427       4.7822      0.00000
    428       4.8621      0.00000
    429       5.8940      0.00000
    430       6.2685      0.00000
    431       6.3576      0.00000
    432       6.7255      0.00000
    433       6.8036      0.00000
    434       6.8338      0.00000
    435       6.8461      0.00000
    436       6.8831      0.00000
    437       6.8952      0.00000
    438       6.9054      0.00000
    439       6.9154      0.00000
    440       6.9298      0.00000
    441       6.9822      0.00000
    442       7.0209      0.00000
    443       7.0322      0.00000
    444       7.0337      0.00000
    445       7.0462      0.00000
    446       7.0546      0.00000
    447       7.0673      0.00000
    448       7.1015      0.00000
    449       7.1068      0.00000
    450       7.1120      0.00000
    451       7.1189      0.00000
    452       7.1355      0.00000
    453       7.1630      0.00000
    454       7.1758      0.00000
    455       7.1825      0.00000
    456       7.2157      0.00000
    457       7.2225      0.00000
    458       7.2345      0.00000
    459       7.2436      0.00000
    460       7.2523      0.00000
    461       7.2917      0.00000
    462       7.2925      0.00000
    463       7.2942      0.00000
    464       7.3228      0.00000
    465       7.3363      0.00000
    466       7.3403      0.00000
    467       7.3404      0.00000
    468       7.3610      0.00000
    469       7.3760      0.00000
    470       7.3904      0.00000
    471       7.4277      0.00000
    472       7.4376      0.00000
    473       7.4613      0.00000
    474       7.4626      0.00000
    475       7.4671      0.00000
    476       7.4813      0.00000
    477       7.4904      0.00000
    478       7.4940      0.00000
    479       7.5025      0.00000
    480       7.5097      0.00000
    481       7.5158      0.00000
    482       7.5299      0.00000
    483       7.5447      0.00000
    484       7.5574      0.00000
    485       7.5701      0.00000
    486       7.5975      0.00000
    487       7.6467      0.00000
    488       7.6663      0.00000
    489       7.6759      0.00000
    490       7.7166      0.00000
    491       7.7696      0.00000
    492       7.7772      0.00000
    493       7.7903      0.00000
    494       7.7971      0.00000
    495       7.8046      0.00000
    496       7.8210      0.00000
    497       7.8645      0.00000
    498       7.8895      0.00000
    499       7.9187      0.00000
    500       7.9223      0.00000
    501       7.9363      0.00000
    502       7.9687      0.00000
    503       7.9903      0.00000
    504       8.0322      0.00000
    505       8.0621      0.00000
    506       8.0736      0.00000
    507       8.1426      0.00000
    508       8.2070      0.00000
    509       8.2099      0.00000
    510       8.2539      0.00000
    511       8.2737      0.00000
    512       8.2855      0.00000
    513       8.3137      0.00000
    514       8.3231      0.00000
    515       8.3632      0.00000
    516       8.3689      0.00000
    517       8.3869      0.00000
    518       8.4080      0.00000
    519       8.4098      0.00000
    520       8.4277      0.00000
    521       8.4419      0.00000
    522       8.4425      0.00000
    523       8.4626      0.00000
    524       8.4697      0.00000
    525       8.4930      0.00000
    526       8.5336      0.00000
    527       8.5822      0.00000
    528       8.6391      0.00000
    529       8.6571      0.00000
    530       8.6644      0.00000
    531       8.6922      0.00000
    532       8.7435      0.00000
    533       8.7565      0.00000
    534       8.7815      0.00000
    535       8.8677      0.00000
    536       8.9327      0.00000
    537       9.0517      0.00000
    538       9.0704      0.00000
    539       9.1206      0.00000
    540       9.1246      0.00000
    541       9.1357      0.00000
    542       9.1887      0.00000
    543       9.2216      0.00000
    544       9.2414      0.00000
    545       9.3238      0.00000
    546       9.5776      0.00000
    547       9.6454      0.00000
    548       9.7341      0.00000
    549       9.7423      0.00000
    550       9.7475      0.00000
    551       9.7633      0.00000
    552       9.7667      0.00000
    553       9.7956      0.00000
    554       9.8106      0.00000
    555       9.8136      0.00000
    556       9.8180      0.00000
    557       9.8739      0.00000
    558       9.8887      0.00000
    559       9.9599      0.00000
    560       9.9804      0.00000
    561       9.9945      0.00000
    562      10.0065      0.00000
    563      10.0456      0.00000
    564      10.0562      0.00000
    565      10.0611      0.00000
    566      10.0706      0.00000
    567      10.0986      0.00000
    568      10.1059      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
 -4.772 -19.211   0.014   0.012  -0.000  -0.018  -0.011   0.001
-19.211   7.176   0.008   0.002  -0.001   0.002   0.002  -0.000
  0.014   0.008 -23.115   0.018  -0.001   7.522  -0.014   0.001
  0.012   0.002   0.018 -23.182   0.001  -0.014   7.568  -0.001
 -0.000  -0.001  -0.001   0.001 -23.191   0.001  -0.001   7.575
 -0.018   0.002   7.522  -0.014   0.001   6.397   0.006  -0.000
 -0.011   0.002  -0.014   7.568  -0.001   0.006   6.381   0.000
  0.001  -0.000   0.001  -0.001   7.575  -0.000   0.000   6.374
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.008
  0.008   0.009   0.023   0.012  -0.000  -0.009  -0.009   0.000
 -0.007  -0.009  -0.013   0.007   0.001   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.023  -0.011  -0.023  -0.011  -0.001   0.014   0.002   0.001
 -0.001  -0.001  -0.001  -0.000   0.014   0.000   0.000  -0.011
  0.010   0.011   0.028   0.015  -0.000  -0.012  -0.012   0.000
 -0.009  -0.011  -0.016   0.009   0.001   0.009  -0.008  -0.000
  0.001   0.001  -0.000  -0.000   0.001   0.000   0.001  -0.005
 -0.029  -0.013  -0.028  -0.014  -0.001   0.017   0.003   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.773 -19.208   0.016   0.012  -0.000  -0.019  -0.012   0.001
-19.208   7.173   0.008   0.002  -0.001   0.002   0.002  -0.000
  0.016   0.008 -23.113   0.018  -0.001   7.521  -0.014   0.001
  0.012   0.002   0.018 -23.180   0.001  -0.014   7.567  -0.001
 -0.000  -0.001  -0.001   0.001 -23.189   0.001  -0.001   7.574
 -0.019   0.002   7.521  -0.014   0.001   6.398   0.006  -0.000
 -0.012   0.002  -0.014   7.567  -0.001   0.006   6.382   0.000
  0.001  -0.000   0.001  -0.001   7.574  -0.000   0.000   6.375
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.008
  0.008   0.008   0.025   0.012  -0.000  -0.010  -0.009   0.000
 -0.007  -0.009  -0.014   0.007   0.001   0.008  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.024  -0.010  -0.026  -0.012  -0.001   0.015   0.003   0.001
 -0.001  -0.001  -0.001  -0.000   0.013   0.001   0.000  -0.010
  0.010   0.010   0.030   0.015  -0.000  -0.013  -0.012   0.000
 -0.009  -0.011  -0.017   0.008   0.001   0.010  -0.007  -0.000
  0.001   0.001  -0.000  -0.000   0.001   0.000   0.001  -0.005
 -0.030  -0.012  -0.032  -0.014  -0.001   0.019   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.020  -0.007   0.001  -0.023   0.001  -0.017   0.007
 -0.138   1.532  -0.003  -0.000   0.000  -0.059  -0.002   0.005  -0.010   0.246  -0.180   0.016  -0.144   0.007  -0.150   0.105
  0.000  -0.003   1.962   0.000   0.000  -0.079   0.002  -0.000   0.001  -0.069   0.022   0.000   0.045  -0.001   0.061  -0.018
  0.000  -0.000   0.000   1.963  -0.000   0.002  -0.082   0.000   0.000  -0.003   0.015  -0.000   0.056  -0.000   0.001  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000   0.000  -0.083   0.006   0.000  -0.002   0.049   0.003  -0.006  -0.000   0.002
 -0.000  -0.059  -0.079   0.002  -0.000   0.227   0.009  -0.001   0.006  -0.424   0.112   0.003   0.214  -0.004   0.265  -0.067
  0.000  -0.002   0.002  -0.082   0.000   0.009   0.194   0.001   0.002  -0.034   0.043  -0.002   0.269  -0.002   0.022  -0.025
  0.000   0.005  -0.000   0.000  -0.083  -0.001   0.001   0.207  -0.010   0.003  -0.013   0.307   0.015   0.004  -0.002   0.008
 -0.001  -0.010   0.001   0.000   0.006   0.006   0.002  -0.010   2.845  -0.002   0.020   0.231   0.058  -1.685   0.001  -0.014
  0.020   0.246  -0.069  -0.003   0.000  -0.424  -0.034   0.003  -0.002   3.918  -0.246  -0.012  -0.650   0.001  -2.428   0.138
 -0.007  -0.180   0.022   0.015  -0.002   0.112   0.043  -0.013   0.020  -0.246   8.679  -0.002   0.208  -0.014   0.136  -5.642
  0.001   0.016   0.000  -0.000   0.049   0.003  -0.002   0.307   0.231  -0.012  -0.002   3.265   0.054  -0.142   0.007   0.001
 -0.023  -0.144   0.045   0.056   0.003   0.214   0.269   0.015   0.058  -0.650   0.208   0.054   9.934  -0.039   0.413  -0.118
  0.001   0.007  -0.001  -0.000  -0.006  -0.004  -0.002   0.004  -1.685   0.001  -0.014  -0.142  -0.039   1.001  -0.001   0.009
 -0.017  -0.150   0.061   0.001  -0.000   0.265   0.022  -0.002   0.001  -2.428   0.136   0.007   0.413  -0.001   1.528  -0.083
  0.007   0.105  -0.018  -0.014   0.002  -0.067  -0.025   0.008  -0.014   0.138  -5.642   0.001  -0.118   0.009  -0.083   3.714
 -0.001  -0.011  -0.000   0.000  -0.046  -0.002   0.001  -0.204  -0.143   0.007   0.001  -2.074  -0.037   0.089  -0.005  -0.000
  0.021   0.076  -0.037  -0.049  -0.002  -0.135  -0.190  -0.010  -0.039   0.413  -0.119  -0.037  -6.539   0.027  -0.274   0.073
 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   0.007  -0.000  -0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.008  -0.000  -0.017   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.010  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.010  -0.000  -0.023   0.000  -0.012   0.006
 -0.000  -0.008   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.010   0.007   0.000   0.017  -0.000   0.006  -0.004
 -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
 -0.001  -0.017   0.002   0.001  -0.000   0.010   0.003  -0.000   0.001  -0.023   0.017   0.000   0.035  -0.000   0.014  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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
  0.001   0.009  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.014  -0.010  -0.000  -0.020   0.000  -0.008   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.662  10.202
    2        2.227   6.314   1.662  10.202
    3        2.236   6.331   1.660  10.226
    4        2.230   6.320   1.619  10.169
    5        2.229   6.318   1.616  10.163
    6        2.236   6.331   1.660  10.227
    7        2.229   6.318   1.616  10.163
    8        2.230   6.320   1.619  10.169
    9        2.236   6.327   1.672  10.235
   10        2.236   6.327   1.672  10.235
   11        2.238   6.338   1.646  10.223
   12        2.229   6.318   1.618  10.165
   13        2.230   6.319   1.621  10.170
   14        2.229   6.318   1.617  10.163
   15        2.230   6.319   1.621  10.170
   16        2.229   6.318   1.618  10.165
   17        2.229   6.318   1.617  10.163
   18        2.228   6.314   1.615  10.157
   19        2.229   6.315   1.618  10.162
   20        2.229   6.317   1.613  10.159
   21        2.229   6.318   1.620  10.167
   22        2.229   6.318   1.620  10.167
   23        2.229   6.319   1.618  10.166
   24        2.229   6.315   1.618  10.162
   25        2.228   6.314   1.615  10.157
   26        2.229   6.317   1.613  10.159
   27        2.235   6.326   1.641  10.202
   28        2.229   6.320   1.618  10.167
   29        2.229   6.318   1.615  10.163
   30        2.234   6.327   1.632  10.193
   31        2.229   6.319   1.617  10.165
   32        2.229   6.319   1.617  10.165
   33        2.235   6.326   1.641  10.202
   34        2.229   6.318   1.615  10.163
   35        2.229   6.320   1.617  10.167
   36        1.603   3.308   0.000   4.911
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.577   3.555   0.000   5.132
   40        1.576   3.550   0.000   5.126
   41        1.576   3.550   0.000   5.126
   42        1.577   3.555   0.000   5.132
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.596   3.464   0.000   5.061
   46        1.596   3.464   0.000   5.060
   47        1.575   3.546   0.000   5.121
   48        1.576   3.539   0.000   5.115
   49        1.576   3.541   0.000   5.117
   50        1.576   3.554   0.000   5.130
   51        1.576   3.541   0.000   5.117
   52        1.576   3.539   0.000   5.115
   53        1.576   3.554   0.000   5.131
   54        1.601   3.289   0.000   4.890
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.577   3.556   0.000   5.134
   58        1.576   3.551   0.000   5.127
   59        1.576   3.551   0.000   5.127
   60        1.577   3.556   0.000   5.134
   61        1.576   3.551   0.000   5.127
   62        1.576   3.551   0.000   5.127
   63        1.609   3.252   0.000   4.861
   64        1.577   3.553   0.000   5.129
   65        1.576   3.551   0.000   5.127
   66        1.579   3.577   0.000   5.155
   67        1.576   3.550   0.000   5.126
   68        1.576   3.550   0.000   5.126
   69        1.609   3.252   0.000   4.861
   70        1.576   3.551   0.000   5.127
   71        1.577   3.553   0.000   5.129
   72        1.577   3.546   0.000   5.122
   73        1.577   3.546   0.000   5.123
   74        1.576   3.550   0.000   5.126
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.550   0.000   5.126
   78        1.577   3.546   0.000   5.123
   79        1.577   3.546   0.000   5.122
   80        1.576   3.550   0.000   5.126
   81        1.578   3.555   0.000   5.133
   82        1.576   3.551   0.000   5.128
   83        1.576   3.551   0.000   5.127
   84        1.577   3.554   0.000   5.131
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.578   3.555   0.000   5.133
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.576   3.548   0.000   5.124
   91        1.576   3.550   0.000   5.126
   92        1.576   3.552   0.000   5.128
   93        1.576   3.550   0.000   5.126
   94        1.576   3.550   0.000   5.126
   95        1.576   3.551   0.000   5.128
   96        1.576   3.550   0.000   5.126
   97        1.576   3.548   0.000   5.124
   98        1.576   3.552   0.000   5.128
   99        1.577   3.547   0.000   5.124
  100        1.577   3.547   0.000   5.124
  101        1.576   3.551   0.000   5.127
  102        1.576   3.547   0.000   5.123
  103        1.576   3.548   0.000   5.124
  104        1.576   3.550   0.000   5.127
  105        1.576   3.548   0.000   5.124
  106        1.576   3.547   0.000   5.123
  107        1.576   3.550   0.000   5.127
--------------------------------------------------
tot        191.730 475.603  56.979 724.311



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.002  -0.036  -0.040
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.002  -0.036  -0.040
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.001  -0.003  -0.026  -0.031
   10       -0.001  -0.003  -0.026  -0.031
   11       -0.000   0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -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  -0.002  -0.002
   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  -0.002  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.039  -0.046
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.001  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.004  -0.039  -0.046
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.063   0.000   0.067
   46        0.004   0.063   0.000   0.067
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.035   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.035   0.000   0.036
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.015   0.730   0.000   0.744
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.014
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.014
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.748   0.000   0.761
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.011   0.000   0.011
   73        0.000   0.011   0.000   0.011
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.011   0.000   0.011
   79        0.000   0.011   0.000   0.011
   80       -0.000   0.001   0.000   0.001
   81        0.000   0.018   0.000   0.019
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.018   0.000   0.019
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.018   0.000   0.019
  100        0.001   0.018   0.000   0.018
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.062   3.378  -0.228   3.212
 
    CHARGE:  cpu time    0.1274: real time    0.1281
    FORLOC:  cpu time    0.0344: real time    0.0345
    FORHF :  cpu time  119.0931: real time  120.1055
    FORNL :  cpu time    0.8255: real time    0.8257
    STRESS:  cpu time    2.4456: real time    2.4465
    FORCOR:  cpu time    0.3528: real time    0.3533
    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  -21746.85310-21547.59587-14639.27574   -24.11416     0.20084     0.38817
  Hartree  7118.47386  7193.87525 11733.85863   -16.14440     0.10731     0.22112
  E(xc)   -3309.15810 -3309.35847 -3308.05473    -0.01716     0.00022     0.00040
  Local     305.71193    67.43694-11309.19457    39.91847    -0.30562    -0.60683
  n-local -1024.84100 -1019.23014 -1019.67781     0.10380    -0.00813    -0.00524
  augment  2314.16974  2310.67082  2305.48473    -0.06561     0.00188     0.00270
  Kinetic 15844.25429 15811.02069 15741.55454     0.49230    -0.00136     0.00617
  Fock    -2677.94246 -2678.81659 -2679.55335     0.09031    -0.02385    -0.02575
  -------------------------------------------------------------------------------------
  Total      -6.94162    -2.75414    -5.61507     0.26355    -0.02871    -0.01926
  in kB      -9.05804    -3.59384    -7.32704     0.34390    -0.03746    -0.02513
  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
 -----------------------------------------------------------------------------------------------
   0.454E+01 0.847E+02 -.329E+02   -.450E+01 -.849E+02 0.332E+02   0.958E-01 -.159E+01 -.445E+00   -.909E-04 0.239E-01 0.107E-01
   -.453E+01 -.846E+02 -.330E+02   0.450E+01 0.848E+02 0.334E+02   -.954E-01 0.160E+01 -.447E+00   0.363E-03 -.237E-01 0.107E-01
   0.135E+03 0.306E+01 -.252E+02   -.135E+03 -.306E+01 0.247E+02   0.378E+00 0.103E+00 -.521E+00   0.332E-01 -.163E-03 0.666E-02
   0.255E+02 0.418E+02 0.489E+01   -.258E+02 -.418E+02 -.484E+01   -.115E+00 0.269E+00 0.120E+00   0.259E-01 0.261E-02 0.471E-02
   0.266E+02 -.432E+02 0.499E+01   -.268E+02 0.432E+02 -.495E+01   -.162E+00 -.222E+00 0.134E+00   0.250E-01 -.136E-02 0.475E-02
   -.135E+03 -.321E+01 -.252E+02   0.134E+03 0.322E+01 0.248E+02   -.378E+00 -.113E+00 -.520E+00   -.334E-01 -.496E-03 0.663E-02
   -.266E+02 0.432E+02 0.498E+01   0.269E+02 -.432E+02 -.493E+01   0.162E+00 0.222E+00 0.134E+00   -.252E-01 0.170E-02 0.472E-02
   -.255E+02 -.418E+02 0.489E+01   0.258E+02 0.418E+02 -.484E+01   0.115E+00 -.269E+00 0.120E+00   -.260E-01 -.241E-02 0.473E-02
   -.465E+01 -.179E+03 -.853E+02   0.460E+01 0.179E+03 0.874E+02   -.466E-01 -.918E+00 0.199E+01   0.604E-03 -.909E-02 -.367E-01
   0.469E+01 0.178E+03 -.855E+02   -.464E+01 -.178E+03 0.876E+02   0.495E-01 0.915E+00 0.199E+01   -.308E-03 0.887E-02 -.366E-01
   -.115E-01 0.433E-01 0.654E+01   0.119E-01 -.489E-01 -.560E+01   -.171E-03 -.163E-04 0.715E+00   0.854E-04 0.275E-03 -.133E-01
   0.453E+02 -.301E+02 -.396E+02   -.457E+02 0.299E+02 0.393E+02   -.137E+00 -.779E-01 -.314E+00   0.258E-01 -.210E-02 -.131E-01
   0.448E+02 0.293E+02 -.409E+02   -.451E+02 -.290E+02 0.407E+02   -.860E-01 0.423E-01 -.380E+00   0.262E-01 0.187E-02 -.137E-01
   0.107E+02 -.122E+01 -.139E+02   -.109E+02 0.119E+01 0.138E+02   -.764E-01 -.676E-02 -.144E+00   0.213E-01 0.354E-03 -.114E-01
   -.448E+02 -.293E+02 -.410E+02   0.451E+02 0.291E+02 0.407E+02   0.867E-01 -.426E-01 -.380E+00   -.263E-01 -.214E-02 -.138E-01
   -.454E+02 0.301E+02 -.396E+02   0.457E+02 -.299E+02 0.394E+02   0.135E+00 0.816E-01 -.319E+00   -.260E-01 0.191E-02 -.132E-01
   -.107E+02 0.125E+01 -.139E+02   0.109E+02 -.122E+01 0.138E+02   0.762E-01 0.695E-02 -.144E+00   -.214E-01 0.101E-03 -.114E-01
   0.286E+02 -.356E+02 0.386E+01   -.290E+02 0.351E+02 -.333E+01   -.428E+00 -.109E+00 0.167E+00   0.146E-01 0.166E-02 -.879E-02
   0.281E+02 0.352E+02 0.464E+01   -.285E+02 -.347E+02 -.412E+01   -.487E+00 0.530E-01 0.181E+00   0.144E-01 -.228E-02 -.883E-02
   0.844E+01 -.103E+01 0.684E+01   -.871E+01 0.105E+01 -.674E+01   -.180E+00 0.773E-02 0.876E-01   0.191E-01 0.493E-03 -.552E-02
   0.110E+01 -.107E+02 0.243E+01   -.114E+01 0.105E+02 -.235E+01   -.180E-01 -.613E-01 0.921E-01   -.233E-03 0.171E-02 -.726E-02
   -.104E+01 0.107E+02 0.245E+01   0.107E+01 -.105E+02 -.237E+01   0.181E-01 0.611E-01 0.922E-01   -.722E-06 -.191E-02 -.728E-02
   -.118E-02 0.448E-02 0.447E+01   0.284E-02 -.529E-02 -.453E+01   0.180E-03 -.752E-04 0.111E+00   -.995E-04 0.208E-03 -.457E-02
   -.282E+02 -.352E+02 0.463E+01   0.286E+02 0.347E+02 -.411E+01   0.482E+00 -.516E-01 0.179E+00   -.143E-01 0.202E-02 -.882E-02
   -.286E+02 0.355E+02 0.386E+01   0.289E+02 -.350E+02 -.333E+01   0.429E+00 0.109E+00 0.167E+00   -.145E-01 -.186E-02 -.871E-02
   -.837E+01 0.102E+01 0.684E+01   0.864E+01 -.104E+01 -.674E+01   0.185E+00 -.777E-02 0.912E-01   -.190E-01 0.171E-05 -.549E-02
   0.144E+03 0.243E+01 0.198E+03   -.144E+03 -.241E+01 -.197E+03   0.728E+00 0.269E-01 0.946E+00   0.249E-01 -.306E-03 0.243E-01
   0.300E+02 0.517E+02 0.278E+02   -.300E+02 -.517E+02 -.280E+02   -.817E-01 0.432E-01 0.404E-01   0.204E-01 0.192E-02 0.173E-01
   0.309E+02 -.522E+02 0.269E+02   -.310E+02 0.521E+02 -.271E+02   -.491E-01 -.189E-01 -.421E-01   0.205E-01 -.116E-02 0.168E-01
   0.946E-02 -.118E-01 0.245E+02   -.541E-02 0.128E-01 -.241E+02   0.112E-03 -.117E-03 0.299E+00   -.213E-03 -.210E-03 0.109E-01
   -.128E+01 0.182E+02 0.720E+01   0.126E+01 -.182E+02 -.720E+01   -.122E-01 0.552E-01 -.606E-01   0.437E-04 -.245E-02 0.116E-01
   0.127E+01 -.182E+02 0.720E+01   -.125E+01 0.182E+02 -.720E+01   0.120E-01 -.553E-01 -.606E-01   -.297E-03 0.266E-02 0.115E-01
   -.144E+03 -.247E+01 0.197E+03   0.144E+03 0.245E+01 -.197E+03   -.728E+00 -.271E-01 0.946E+00   -.247E-01 -.428E-03 0.243E-01
   -.309E+02 0.522E+02 0.269E+02   0.310E+02 -.522E+02 -.271E+02   0.494E-01 0.199E-01 -.423E-01   -.204E-01 0.151E-02 0.169E-01
   -.300E+02 -.517E+02 0.278E+02   0.300E+02 0.517E+02 -.279E+02   0.820E-01 -.437E-01 0.404E-01   -.203E-01 -.170E-02 0.173E-01
   0.146E-02 0.227E-01 -.115E+03   -.261E-03 -.265E-01 0.117E+03   -.136E-02 0.272E-02 -.169E+01   0.595E-04 -.640E-04 -.235E-01
   0.332E+01 0.280E+02 0.839E+02   -.361E+01 -.268E+02 -.909E+02   0.265E+00 -.102E+01 0.597E+01   -.255E-03 0.415E-02 -.659E-02
   -.334E+01 -.279E+02 0.840E+02   0.363E+01 0.268E+02 -.909E+02   -.266E+00 0.102E+01 0.597E+01   0.362E-03 -.404E-02 -.662E-02
   0.427E+02 0.189E+01 0.908E+02   -.432E+02 -.199E+01 -.992E+02   0.565E+00 0.813E-01 0.715E+01   0.149E-01 -.237E-03 -.542E-02
   0.904E+01 0.131E+02 0.887E+02   -.895E+01 -.129E+02 -.955E+02   -.513E-01 -.144E+00 0.593E+01   0.128E-01 0.122E-02 -.544E-02
   0.869E+01 -.132E+02 0.889E+02   -.849E+01 0.129E+02 -.959E+02   -.151E+00 0.243E+00 0.604E+01   0.125E-01 -.120E-02 -.543E-02
   -.427E+02 -.193E+01 0.908E+02   0.432E+02 0.204E+01 -.992E+02   -.563E+00 -.854E-01 0.715E+01   -.150E-01 0.245E-04 -.544E-02
   -.871E+01 0.131E+02 0.889E+02   0.852E+01 -.129E+02 -.959E+02   0.149E+00 -.246E+00 0.604E+01   -.126E-01 0.133E-02 -.544E-02
   -.903E+01 -.131E+02 0.887E+02   0.894E+01 0.129E+02 -.955E+02   0.525E-01 0.144E+00 0.593E+01   -.128E-01 -.113E-02 -.546E-02
   -.397E+00 -.299E+03 -.197E+03   0.705E-01 0.317E+03 0.212E+03   0.320E+00 -.162E+02 -.133E+02   0.117E-02 -.146E-01 -.633E-02
   0.392E+00 0.299E+03 -.197E+03   -.628E-01 -.317E+03 0.211E+03   -.322E+00 0.162E+02 -.133E+02   -.100E-02 0.144E-01 -.635E-02
   -.444E-02 0.114E-01 -.134E+03   0.472E-02 -.118E-01 0.143E+03   -.355E-03 0.935E-03 -.793E+01   0.542E-04 0.100E-03 0.211E-02
   0.520E+02 -.948E+01 -.103E+03   -.527E+02 0.836E+01 0.110E+03   0.595E+00 0.840E+00 -.629E+01   0.186E-01 -.894E-03 0.172E-02
   0.497E+02 0.690E+01 -.101E+03   -.505E+02 -.539E+01 0.108E+03   0.578E+00 -.122E+01 -.600E+01   0.187E-01 0.632E-03 0.124E-02
   0.799E+01 -.220E+01 -.969E+02   -.798E+01 0.235E+01 0.104E+03   -.192E-01 -.102E+00 -.579E+01   0.118E-01 -.194E-03 -.227E-03
   -.497E+02 -.677E+01 -.101E+03   0.504E+02 0.525E+01 0.108E+03   -.572E+00 0.123E+01 -.600E+01   -.187E-01 -.746E-03 0.127E-02
   -.519E+02 0.951E+01 -.103E+03   0.527E+02 -.841E+01 0.110E+03   -.590E+00 -.832E+00 -.629E+01   -.187E-01 0.837E-03 0.163E-02
   -.798E+01 0.223E+01 -.969E+02   0.797E+01 -.239E+01 0.104E+03   0.197E-01 0.106E+00 -.579E+01   -.118E-01 0.398E-03 -.235E-03
   -.129E-01 -.493E-02 0.146E+03   0.121E-01 0.564E-02 -.149E+03   0.140E-02 -.510E-03 0.238E+01   0.821E-04 0.465E-04 0.240E-01
   0.185E+01 0.365E+02 -.762E+02   -.194E+01 -.363E+02 0.832E+02   0.768E-01 -.227E+00 -.610E+01   0.319E-04 0.414E-02 0.109E-01
   -.187E+01 -.365E+02 -.762E+02   0.196E+01 0.362E+02 0.832E+02   -.778E-01 0.230E+00 -.610E+01   0.902E-04 -.400E-02 0.110E-01
   0.381E+02 0.284E+01 -.557E+02   -.369E+02 -.313E+01 0.601E+02   -.112E+01 0.285E+00 -.379E+01   0.113E-01 -.248E-03 0.925E-02
   0.166E+02 0.158E+02 -.963E+02   -.170E+02 -.160E+02 0.104E+03   0.338E+00 0.219E+00 -.645E+01   0.101E-01 -.561E-03 0.680E-02
   0.163E+02 -.153E+02 -.963E+02   -.166E+02 0.154E+02 0.104E+03   0.225E+00 -.111E+00 -.653E+01   0.102E-01 0.985E-03 0.678E-02
   -.381E+02 -.288E+01 -.557E+02   0.368E+02 0.318E+01 0.601E+02   0.113E+01 -.290E+00 -.379E+01   -.114E-01 -.100E-03 0.925E-02
   -.163E+02 0.153E+02 -.963E+02   0.166E+02 -.154E+02 0.104E+03   -.224E+00 0.112E+00 -.653E+01   -.103E-01 -.819E-03 0.678E-02
   -.166E+02 -.158E+02 -.963E+02   0.169E+02 0.160E+02 0.104E+03   -.337E+00 -.219E+00 -.645E+01   -.101E-01 0.653E-03 0.680E-02
   0.250E+03 0.181E+01 0.125E+03   -.268E+03 -.195E+01 -.138E+03   0.157E+02 0.976E-01 0.110E+02   0.277E-01 -.376E-02 0.175E-01
   0.282E+02 0.349E+02 0.987E+02   -.288E+02 -.348E+02 -.106E+03   0.473E+00 0.818E-02 0.637E+01   0.133E-01 0.639E-02 0.683E-02
   0.314E+02 -.374E+02 0.101E+03   -.323E+02 0.374E+02 -.109E+03   0.834E+00 -.270E-03 0.660E+01   0.132E-01 -.586E-02 0.648E-02
   -.325E-01 -.312E-01 0.845E+02   0.395E-01 0.346E-01 -.889E+02   -.793E-02 -.312E-02 0.376E+01   -.106E-03 -.125E-03 0.521E-02
   -.215E+01 0.155E+02 0.104E+03   0.229E+01 -.157E+02 -.112E+03   -.976E-01 0.190E+00 0.653E+01   -.345E-03 -.530E-03 0.311E-02
   0.215E+01 -.155E+02 0.104E+03   -.229E+01 0.157E+02 -.112E+03   0.963E-01 -.190E+00 0.653E+01   0.226E-03 0.653E-03 0.311E-02
   -.250E+03 -.186E+01 0.125E+03   0.268E+03 0.200E+01 -.138E+03   -.157E+02 -.997E-01 0.110E+02   -.277E-01 0.425E-02 0.176E-01
   -.314E+02 0.374E+02 0.101E+03   0.323E+02 -.374E+02 -.109E+03   -.834E+00 0.589E-03 0.660E+01   -.131E-01 0.603E-02 0.649E-02
   -.283E+02 -.349E+02 0.987E+02   0.288E+02 0.348E+02 -.106E+03   -.474E+00 -.730E-02 0.636E+01   -.132E-01 -.629E-02 0.683E-02
   0.362E+02 -.276E+02 0.138E+03   -.367E+02 0.272E+02 -.146E+03   0.487E+00 0.252E+00 0.644E+01   0.107E-01 0.780E-03 0.934E-02
   0.358E+02 0.264E+02 0.138E+03   -.362E+02 -.258E+02 -.145E+03   0.486E+00 -.469E+00 0.647E+01   0.107E-01 -.728E-03 0.961E-02
   0.656E+01 -.202E+01 0.107E+03   -.642E+01 0.215E+01 -.114E+03   -.120E+00 -.100E+00 0.631E+01   0.985E-02 -.882E-04 0.607E-02
   -.355E+00 -.736E+00 0.107E+03   0.398E+00 0.302E+00 -.114E+03   -.355E-01 0.315E+00 0.646E+01   -.281E-03 0.114E-02 0.293E-02
   0.358E+00 0.731E+00 0.107E+03   -.399E+00 -.296E+00 -.114E+03   0.336E-01 -.315E+00 0.646E+01   0.992E-04 -.124E-02 0.294E-02
   -.246E-02 0.337E-02 0.101E+03   0.272E-02 -.361E-02 -.108E+03   -.199E-03 0.335E-03 0.616E+01   -.579E-04 0.956E-04 0.404E-02
   -.358E+02 -.263E+02 0.138E+03   0.363E+02 0.257E+02 -.145E+03   -.487E+00 0.471E+00 0.647E+01   -.106E-01 0.610E-03 0.963E-02
   -.362E+02 0.275E+02 0.138E+03   0.367E+02 -.271E+02 -.146E+03   -.485E+00 -.254E+00 0.645E+01   -.107E-01 -.835E-03 0.939E-02
   -.654E+01 0.198E+01 0.107E+03   0.640E+01 -.212E+01 -.114E+03   0.122E+00 0.992E-01 0.631E+01   -.979E-02 0.317E-03 0.608E-02
   0.260E+02 0.183E+01 -.103E+03   -.264E+02 -.196E+01 0.112E+03   0.383E+00 0.101E+00 -.748E+01   0.741E-02 -.118E-03 -.638E-03
   0.493E+01 0.141E+02 -.950E+02   -.444E+01 -.138E+02 0.102E+03   -.457E+00 -.340E+00 -.622E+01   0.896E-02 0.127E-02 -.103E-02
   0.489E+01 -.141E+02 -.931E+02   -.442E+01 0.138E+02 0.100E+03   -.442E+00 0.412E+00 -.605E+01   0.895E-02 -.122E-02 -.845E-03
   0.914E-02 0.208E-02 -.106E+03   -.930E-02 -.253E-02 0.115E+03   0.272E-03 0.344E-03 -.701E+01   -.746E-04 -.105E-03 -.516E-03
   -.312E+00 0.550E+01 -.969E+02   0.304E+00 -.532E+01 0.104E+03   0.796E-02 -.177E+00 -.616E+01   -.650E-04 -.339E-03 -.646E-04
   0.325E+00 -.548E+01 -.969E+02   -.319E+00 0.531E+01 0.104E+03   -.672E-02 0.178E+00 -.616E+01   -.402E-04 0.442E-03 -.535E-04
   -.260E+02 -.181E+01 -.103E+03   0.264E+02 0.194E+01 0.112E+03   -.385E+00 -.101E+00 -.748E+01   -.734E-02 -.171E-03 -.610E-03
   -.486E+01 0.142E+02 -.931E+02   0.439E+01 -.138E+02 0.100E+03   0.445E+00 -.409E+00 -.605E+01   -.890E-02 0.137E-02 -.840E-03
   -.495E+01 -.141E+02 -.951E+02   0.446E+01 0.138E+02 0.102E+03   0.456E+00 0.340E+00 -.622E+01   -.889E-02 -.117E-02 -.100E-02
   0.446E+02 -.409E+02 -.131E+03   -.460E+02 0.416E+02 0.139E+03   0.119E+01 -.741E+00 -.640E+01   0.130E-01 -.124E-02 -.134E-01
   0.425E+02 0.407E+02 -.131E+03   -.436E+02 -.415E+02 0.138E+03   0.915E+00 0.751E+00 -.648E+01   0.132E-01 0.102E-02 -.138E-01
   0.111E+02 0.223E+00 -.105E+03   -.117E+02 -.259E+00 0.112E+03   0.599E+00 0.296E-01 -.642E+01   0.102E-01 0.245E-03 -.698E-02
   0.230E+01 -.749E+01 -.112E+03   -.245E+01 0.759E+01 0.120E+03   0.113E+00 -.964E-01 -.683E+01   0.130E-03 -.540E-03 -.485E-02
   -.222E+01 0.749E+01 -.112E+03   0.237E+01 -.759E+01 0.120E+03   -.108E+00 0.966E-01 -.683E+01   -.256E-03 0.427E-03 -.486E-02
   0.601E-02 0.262E-02 -.106E+03   -.657E-02 -.287E-02 0.114E+03   0.570E-03 0.127E-03 -.663E+01   -.448E-04 0.110E-03 -.512E-02
   -.426E+02 -.407E+02 -.131E+03   0.437E+02 0.415E+02 0.138E+03   -.921E+00 -.753E+00 -.648E+01   -.132E-01 -.119E-02 -.138E-01
   -.445E+02 0.408E+02 -.132E+03   0.459E+02 -.416E+02 0.139E+03   -.119E+01 0.738E+00 -.641E+01   -.129E-01 0.115E-02 -.134E-01
   -.110E+02 -.207E+00 -.105E+03   0.117E+02 0.241E+00 0.112E+03   -.596E+00 -.277E-01 -.642E+01   -.101E-01 0.201E-04 -.698E-02
   -.221E+01 -.319E+02 0.617E+02   0.237E+01 0.326E+02 -.654E+02   -.120E+00 -.601E+00 0.315E+01   0.399E-04 0.882E-03 -.862E-02
   0.224E+01 0.319E+02 0.617E+02   -.240E+01 -.326E+02 -.654E+02   0.123E+00 0.600E+00 0.315E+01   0.105E-03 -.987E-03 -.859E-02
   -.560E-01 -.415E-02 0.924E+02   0.622E-01 0.404E-02 -.984E+02   -.541E-02 0.817E-04 0.515E+01   0.463E-04 0.132E-03 -.428E-02
   0.237E+02 -.115E+02 0.104E+03   -.245E+02 0.116E+02 -.112E+03   0.597E+00 -.156E-01 0.701E+01   0.109E-01 0.153E-03 -.566E-02
   0.235E+02 0.117E+02 0.107E+03   -.244E+02 -.117E+02 -.115E+03   0.663E+00 0.142E-01 0.724E+01   0.108E-01 -.295E-03 -.547E-02
   0.966E+01 -.335E+00 0.104E+03   -.100E+02 0.329E+00 -.112E+03   0.313E+00 0.696E-02 0.667E+01   0.894E-02 0.117E-03 -.419E-02
   -.235E+02 -.117E+02 0.107E+03   0.243E+02 0.117E+02 -.115E+03   -.659E+00 -.144E-01 0.724E+01   -.109E-01 0.156E-03 -.547E-02
   -.237E+02 0.115E+02 0.104E+03   0.245E+02 -.116E+02 -.112E+03   -.599E+00 0.156E-01 0.701E+01   -.110E-01 -.251E-03 -.564E-02
   -.973E+01 0.335E+00 0.104E+03   0.101E+02 -.329E+00 -.112E+03   -.320E+00 -.735E-02 0.668E+01   -.898E-02 0.116E-03 -.418E-02
 -----------------------------------------------------------------------------------------------
   -.413E-03 -.179E-01 0.142E+02   0.645E-12 0.156E-12 0.668E-12   0.526E-02 0.813E-02 -.280E+01   -.341E-03 0.884E-03 -.148E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00881      5.61643      2.39752        -0.032751     -0.074637     -0.078149
     -0.00885      9.47895      2.39745         0.033370      0.072009     -0.072798
      3.83756      1.89618      2.34579        -0.239205     -0.034188      0.027053
      3.77261      5.67609      2.40197        -0.094415     -0.141082      0.009955
      3.76688      9.42541      2.40175        -0.075912      0.141037      0.018528
      7.48422      1.87740      2.34568         0.233057      0.036579      0.031327
      7.55456      5.66979      2.40173         0.076556     -0.142975      0.019886
      7.54886      9.41910      2.40197         0.093071      0.140453      0.010484
     -0.00442     -0.07200      0.11047         0.017861      0.088054      0.373638
      0.00442      3.84565      0.11027        -0.016349     -0.082649      0.383722
     -0.00001      7.54771      0.02970         0.000417     -0.005229     -0.171377
      3.76228     -0.00557     -0.01478        -0.019951     -0.046836      0.060890
      3.76700      3.78082     -0.02295        -0.023831      0.062975      0.123074
      3.77130      7.54755     -0.00814        -0.022673     -0.013666      0.050918
      7.55447     -0.00705     -0.02301         0.021493     -0.061015      0.125235
      7.55903      3.77951     -0.01492         0.023296      0.046849      0.062661
      7.55012      7.54772     -0.00813         0.022538      0.013084      0.049610
      1.85470     -0.00625      7.19829         0.074731     -0.247599      0.058131
      1.85203      3.77807      7.19899         0.075433      0.245783      0.042270
      1.87658      7.54840      7.18843        -0.072793      0.008593     -0.017073
      5.65975     -0.00435      7.18986        -0.022140     -0.107370      0.023713
      5.66176      3.77815      7.18987         0.017828      0.107979      0.022566
      5.66074      7.54763      7.18804         0.000803     -0.000498     -0.052971
      9.46915     -0.00417      7.19896        -0.070941     -0.245682      0.040480
      9.46678      3.77999      7.19827        -0.077386      0.248596      0.057625
      9.44509      7.54678      7.18846         0.072541     -0.007517     -0.014187
      1.96590      1.89007      4.83549        -0.078067     -0.013587     -0.254018
      1.88195      5.66371      4.79412         0.069783     -0.011013     -0.168429
      1.88115      9.43612      4.78745         0.045755     -0.010750     -0.128191
      5.66064      1.88691      4.81738         0.003365      0.000342      0.174683
      5.66054      5.66162      4.78752        -0.013311      0.013621      0.000196
      5.66088      9.43364      4.78753         0.014272     -0.014068     -0.000007
      9.35557      1.88371      4.83539         0.074831      0.015579     -0.251807
      9.44027      5.65919      4.78748        -0.046311      0.008287     -0.129505
      9.43949      9.43150      4.79417        -0.070013      0.011690     -0.168059
      0.00005      1.88690      0.28892        -0.000335     -0.000831     -0.374354
     -0.00652      5.69367      0.38239         0.012540      0.013018     -0.113342
      0.00656      9.40160      0.38245        -0.012722     -0.012198     -0.113551
      3.78235      1.88955      0.40944         0.139486     -0.008835     -0.181711
      3.77584      5.65639      0.41774         0.046317      0.025976     -0.015114
      3.77648      9.43898      0.41819         0.036402      0.008567      0.005095
      7.53914      1.88430      0.40950        -0.139098      0.007535     -0.183998
      7.54496      5.65626      0.41819        -0.036481     -0.007737      0.004364
      7.54560      9.43887      0.41773        -0.046088     -0.025940     -0.014872
     -0.02119     -0.05971      1.93512         0.044210     -0.206088     -0.252263
      0.02123      3.83350      1.93516        -0.044879      0.208340     -0.255506
     -0.00001      7.54766      1.94715        -0.000072      0.000776      0.167663
      3.74530      0.02155      2.00142        -0.094202     -0.162373     -0.076468
      3.75080      3.75924      1.99995        -0.094454      0.115288     -0.049117
      3.77479      7.54773      1.98304        -0.000561      0.035788      0.011883
      7.57056      0.01463      1.99996         0.095489     -0.118818     -0.049497
      7.57609      3.75224      2.00144         0.094873      0.163317     -0.077196
      7.54663      7.54751      1.98304         0.000513     -0.034664      0.011567
      0.00003      1.88687      4.48805         0.000887      0.000158      0.436212
      0.00216      5.66076      4.38893        -0.009466     -0.008150      0.015568
     -0.00221      9.43445      4.38897         0.009716      0.008502      0.014168
      3.78470      1.87999      4.37550        -0.009546      0.030710      0.007385
      3.77676      5.65914      4.37858         0.046954      0.025201      0.045095
      3.77632      9.43532      4.37814         0.019924     -0.014487      0.026303
      7.53668      1.89388      4.37555         0.010556     -0.031458      0.007966
      7.54513      5.65992      4.37813        -0.020229      0.014495      0.026387
      7.54468      9.43612      4.37857        -0.047047     -0.025319      0.045304
      1.87786      1.90101      2.76783         0.095218     -0.043914     -0.079175
      1.90057      5.65920      2.81112         0.006772      0.077707      0.063759
      1.89539      9.44130      2.80959         0.019546     -0.057805      0.066659
      5.66083      1.88691      2.82562        -0.002263     -0.000341     -0.151902
      5.66071      5.65501      2.80512         0.032871     -0.044537     -0.003949
      5.66075      9.44025      2.80513        -0.033451      0.045060     -0.004029
      9.44347      1.87273      2.76803        -0.092274      0.043582     -0.081583
      9.42606      5.65402      2.80960        -0.020829      0.057862      0.066804
      9.42079      9.43610      2.81111        -0.004624     -0.077324      0.062972
      1.89197      0.00925      5.18340         0.062453     -0.121735      0.139414
      1.89306      3.76625      5.18373         0.073865      0.092788      0.136125
      1.88981      7.54797      5.19981         0.011269      0.022495      0.079943
      5.66260      0.00535      5.19934         0.001199     -0.076355      0.072221
      5.65882      3.76847      5.19934        -0.001500      0.076037      0.072364
      5.66072      7.54763      5.20190        -0.000038      0.000205      0.003205
      9.42836      0.00767      5.18373        -0.074047     -0.095498      0.136165
      9.42944      3.76448      5.18336        -0.061820      0.123557      0.140114
      9.43162      7.54724      5.19979        -0.011096     -0.021516      0.080130
      1.87370      1.88813      6.75507         0.033389     -0.018235      0.192164
      1.88840      5.65687      6.76808        -0.024325     -0.084855      0.104023
      1.88812      9.43848      6.76794        -0.026446      0.105120      0.091292
      5.66072      1.88691      6.77008         0.000068     -0.000199      0.071255
      5.66074      5.65975      6.77054         0.001544     -0.027098      0.036909
      5.66069      9.43551      6.77054        -0.001425      0.027150      0.036858
      9.44773      1.88572      6.75503        -0.033481      0.017703      0.193176
      9.43332      5.65676      6.76793         0.026785     -0.105779      0.091306
      9.43304      9.43838      6.76805         0.023992      0.085009      0.103775
      1.89152     -0.00362      9.16918        -0.064026     -0.085977     -0.113157
      1.89258      3.77833      9.16861        -0.075905      0.095628     -0.124115
      1.89490      7.54595      9.16372         0.013107     -0.001713     -0.053306
      5.66055      0.00072      9.16959        -0.024305     -0.011940     -0.005981
      5.66092      3.77310      9.16960         0.023673      0.011846     -0.005811
      5.66072      7.54763      9.16653         0.000051     -0.000028      0.002993
      9.42877     -0.00452      9.16859         0.077769     -0.095893     -0.122699
      9.42995      3.77748      9.16920         0.062986      0.085224     -0.115100
      9.42654      7.54933      9.16373        -0.012987      0.002071     -0.053309
     -0.00111      0.01932      7.58757         0.019276      0.021871     -0.124008
      0.00107      3.75450      7.58751        -0.019566     -0.022138     -0.124154
      0.00001      7.54763      7.58482        -0.000006      0.000078     -0.117655
      3.77555      0.00391      7.59878        -0.133609      0.048311     -0.007313
      3.77559      3.77016      7.59869        -0.113160     -0.044811     -0.020452
      3.77599      7.54765      7.59854        -0.023372      0.001832     -0.017587
      7.54584      0.00366      7.59867         0.113372      0.044756     -0.021114
      7.54591      3.76991      7.59878         0.134109     -0.048215     -0.008034
      7.54544      7.54760      7.59854         0.023605     -0.001912     -0.017237
 -----------------------------------------------------------------------------------
    total drift:                                0.000948      0.003656     -0.245873


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.86362507 eV

  energy  without entropy=    -1172.86362507  energy(sigma->0) =    -1172.86362507
 
 d Force = 0.6352317E-01[-0.989E-02, 0.137E+00]  d Energy = 0.6205275E-01 0.147E-02
 d Force = 0.2605256E+01[ 0.109E+01, 0.412E+01]  d Ewald  = 0.2600781E+01 0.447E-02


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


    POTLOK:  cpu time    2.7350: real time    2.7746


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




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


    WAVPRE:  cpu time    0.0385: real time    0.0517
    FEWALD:  cpu time    0.0031: real time    0.0036

 real space projection operators:
  total allocation   :      26214.45 KBytes
  max/ min on nodes  :       2192.12       2171.30

    ORTHCH:  cpu time    0.3358: real time    0.3419
     LOOP+:  cpu time  688.1502: real time  699.9431


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


    POTLOK:  cpu time    0.3186: real time    0.3549
    SETDIJ:  cpu time    2.4231: real time    2.4684
     EDDAV:  cpu time   64.7363: real time   66.2540
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1218: real time    0.1224
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   67.6021: real time   69.2019

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.1688029E-02  (-0.5678350E-02)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9764032 magnetization       0.8710537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.12062924
  -Hartree energ DENC   =    -26046.31458661
  -exchange      EXHF   =      2657.53231804
  -V(xc)+E(xc)   XCENC  =      3212.33199331
  PAW double counting   =    103341.82327278  -102390.55643737
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.37499829
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86194450 eV

  energy without entropy =    -1172.86194450  energy(sigma->0) =    -1172.86194450
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3227: real time    0.3238
    SETDIJ:  cpu time    2.4570: real time    2.4590
     EDDAV:  cpu time   57.2768: real time   58.8440
       DOS:  cpu time    0.0010: real time    0.0011
    CHARGE:  cpu time    0.1178: real time    0.1188
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   60.1768: real time   61.7485

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) :-0.1855785E-02  (-0.1327220E-02)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9753175 magnetization       0.8709110

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.12062924
  -Hartree energ DENC   =    -26046.39863640
  -exchange      EXHF   =      2657.53800979
  -V(xc)+E(xc)   XCENC  =      3212.33473551
  PAW double counting   =    103343.10525678  -102391.82630663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.31335297
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86380028 eV

  energy without entropy =    -1172.86380028  energy(sigma->0) =    -1172.86380028
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3169: real time    0.3203
    SETDIJ:  cpu time    2.4413: real time    2.4486
     EDDAV:  cpu time   58.4294: real time   59.3401
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1236
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3133: real time   62.2350

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.2274644E-03  (-0.1477978E-03)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9746387 magnetization       0.8709899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.12062924
  -Hartree energ DENC   =    -26046.48467161
  -exchange      EXHF   =      2657.54156541
  -V(xc)+E(xc)   XCENC  =      3212.33637841
  PAW double counting   =    103344.81825471  -102393.53149457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.24055374
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86402775 eV

  energy without entropy =    -1172.86402775  energy(sigma->0) =    -1172.86402775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3178: real time    0.3224
    SETDIJ:  cpu time    2.4304: real time    2.4427
     EDDAV:  cpu time   59.9107: real time   60.4417
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.6599: real time   63.2077

 eigenvalue-minimisations  :  2624
 total energy-change (2. order) : 0.3150286E-05  (-0.7172003E-05)
 number of electron     851.9999733 magnetization       4.0000000
 augmentation part      163.9746387 magnetization       0.8709899

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57933.12062924
  -Hartree energ DENC   =    -26046.52742105
  -exchange      EXHF   =      2657.54259355
  -V(xc)+E(xc)   XCENC  =      3212.33731853
  PAW double counting   =    103345.88167577  -102394.58758759
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.20709743
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.86402460 eV

  energy without entropy =    -1172.86402460  energy(sigma->0) =    -1172.86402460
  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 -72.1430       2 -72.1439       3 -72.3984       4 -72.4962       5 -72.5163
       6 -72.3976       7 -72.5159       8 -72.4964       9 -72.1316      10 -72.1311
      11 -72.2591      12 -72.5236      13 -72.5135      14 -72.5284      15 -72.5136
      16 -72.5234      17 -72.5285      18 -72.5801      19 -72.5730      20 -72.5320
      21 -72.5319      22 -72.5318      23 -72.5193      24 -72.5731      25 -72.5803
      26 -72.5320      27 -72.5333      28 -72.4965      29 -72.5081      30 -72.5534
      31 -72.5103      32 -72.5105      33 -72.5328      34 -72.5078      35 -72.4968
      36 -64.9680      37 -64.1879      38 -64.1901      39 -64.2677      40 -64.1876
      41 -64.1997      42 -64.2673      43 -64.1999      44 -64.1880      45 -63.8077
      46 -63.8058      47 -63.7658      48 -64.2147      49 -64.2310      50 -64.2445
      51 -64.2319      52 -64.2134      53 -64.2446      54 -65.1449      55 -64.1475
      56 -64.1477      57 -64.3582      58 -64.1567      59 -64.1685      60 -64.3569
      61 -64.1680      62 -64.1567      63 -65.1092      64 -64.1297      65 -64.1302
      66 -64.4605      67 -64.1743      68 -64.1744      69 -65.1109      70 -64.1297
      71 -64.1302      72 -64.1878      73 -64.1941      74 -64.1654      75 -64.1986
      76 -64.1984      77 -64.1808      78 -64.1943      79 -64.1873      80 -64.1657
      81 -64.4541      82 -64.2339      83 -64.2290      84 -64.2765      85 -64.1997
      86 -64.1999      87 -64.4541      88 -64.2291      89 -64.2337      90 -64.1593
      91 -64.1700      92 -64.1544      93 -64.1665      94 -64.1670      95 -64.1838
      96 -64.1704      97 -64.1588      98 -64.1546      99 -64.1708     100 -64.1723
     101 -64.0981     102 -64.1943     103 -64.2041     104 -64.1861     105 -64.2055
     106 -64.1948     107 -64.1855
 
 
 
 E-fermi :   2.4326     XC(G=0):  -8.7465     alpha+bet :-12.3988

 Fermi energy:         2.4325641311

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5412      1.00000
      2     -58.5401      1.00000
      3     -58.5345      1.00000
      4     -58.5334      1.00000
      5     -58.5279      1.00000
      6     -58.5063      1.00000
      7     -58.5014      1.00000
      8     -58.4998      1.00000
      9     -58.4980      1.00000
     10     -58.4901      1.00000
     11     -58.4868      1.00000
     12     -58.4838      1.00000
     13     -58.4836      1.00000
     14     -58.4832      1.00000
     15     -58.4808      1.00000
     16     -58.4793      1.00000
     17     -58.4788      1.00000
     18     -58.4759      1.00000
     19     -58.4726      1.00000
     20     -58.4717      1.00000
     21     -58.4670      1.00000
     22     -58.4660      1.00000
     23     -58.4602      1.00000
     24     -58.4589      1.00000
     25     -58.4547      1.00000
     26     -58.4543      1.00000
     27     -58.4445      1.00000
     28     -58.4438      1.00000
     29     -58.3628      1.00000
     30     -58.3613      1.00000
     31     -58.2404      1.00000
     32     -58.1336      1.00000
     33     -58.1328      1.00000
     34     -58.0984      1.00000
     35     -58.0975      1.00000
     36     -33.3404      1.00000
     37     -33.3249      1.00000
     38     -33.3238      1.00000
     39     -33.3213      1.00000
     40     -33.3147      1.00000
     41     -33.3143      1.00000
     42     -33.3108      1.00000
     43     -33.3003      1.00000
     44     -33.2890      1.00000
     45     -33.2661      1.00000
     46     -33.2652      1.00000
     47     -33.2627      1.00000
     48     -33.2597      1.00000
     49     -33.2489      1.00000
     50     -33.2484      1.00000
     51     -33.2468      1.00000
     52     -33.2412      1.00000
     53     -33.2376      1.00000
     54     -33.2285      1.00000
     55     -33.2222      1.00000
     56     -33.2148      1.00000
     57     -33.2089      1.00000
     58     -33.2051      1.00000
     59     -33.1921      1.00000
     60     -33.1828      1.00000
     61     -33.1821      1.00000
     62     -33.1705      1.00000
     63     -33.1492      1.00000
     64     -33.1489      1.00000
     65     -33.1377      1.00000
     66     -33.1308      1.00000
     67     -33.1288      1.00000
     68     -33.1262      1.00000
     69     -33.1257      1.00000
     70     -33.1245      1.00000
     71     -33.1232      1.00000
     72     -33.1160      1.00000
     73     -33.1139      1.00000
     74     -33.1110      1.00000
     75     -33.1087      1.00000
     76     -33.1078      1.00000
     77     -33.1063      1.00000
     78     -33.0999      1.00000
     79     -33.0983      1.00000
     80     -33.0975      1.00000
     81     -33.0958      1.00000
     82     -33.0954      1.00000
     83     -33.0880      1.00000
     84     -33.0850      1.00000
     85     -33.0848      1.00000
     86     -33.0745      1.00000
     87     -33.0741      1.00000
     88     -33.0727      1.00000
     89     -33.0579      1.00000
     90     -33.0553      1.00000
     91     -33.0533      1.00000
     92     -33.0468      1.00000
     93     -33.0441      1.00000
     94     -33.0436      1.00000
     95     -33.0423      1.00000
     96     -33.0363      1.00000
     97     -33.0325      1.00000
     98     -33.0301      1.00000
     99     -33.0247      1.00000
    100     -33.0099      1.00000
    101     -33.0072      1.00000
    102     -33.0041      1.00000
    103     -33.0014      1.00000
    104     -32.9909      1.00000
    105     -32.9901      1.00000
    106     -32.9853      1.00000
    107     -32.9806      1.00000
    108     -32.9784      1.00000
    109     -32.9719      1.00000
    110     -32.9675      1.00000
    111     -32.9629      1.00000
    112     -32.9617      1.00000
    113     -32.9566      1.00000
    114     -32.9555      1.00000
    115     -32.9500      1.00000
    116     -32.9415      1.00000
    117     -32.9391      1.00000
    118     -32.9390      1.00000
    119     -32.9359      1.00000
    120     -32.9328      1.00000
    121     -32.9278      1.00000
    122     -32.9106      1.00000
    123     -32.9099      1.00000
    124     -32.9054      1.00000
    125     -32.8999      1.00000
    126     -32.8992      1.00000
    127     -32.8966      1.00000
    128     -32.8844      1.00000
    129     -32.8817      1.00000
    130     -32.8104      1.00000
    131     -32.7604      1.00000
    132     -32.7452      1.00000
    133     -32.7440      1.00000
    134     -32.7289      1.00000
    135     -32.6761      1.00000
    136     -32.6738      1.00000
    137     -32.6731      1.00000
    138     -32.6551      1.00000
    139     -32.6062      1.00000
    140     -32.5961      1.00000
    141     -17.4333      1.00000
    142     -17.1182      1.00000
    143     -17.0830      1.00000
    144     -16.9748      1.00000
    145     -16.8565      1.00000
    146     -16.8018      1.00000
    147     -16.7515      1.00000
    148     -16.7301      1.00000
    149     -16.6957      1.00000
    150     -16.6262      1.00000
    151     -16.6095      1.00000
    152     -16.5661      1.00000
    153     -16.5482      1.00000
    154     -16.4339      1.00000
    155     -16.3128      1.00000
    156     -16.2983      1.00000
    157     -16.2730      1.00000
    158     -16.2541      1.00000
    159     -16.1214      1.00000
    160     -16.0992      1.00000
    161     -16.0693      1.00000
    162     -16.0421      1.00000
    163     -16.0097      1.00000
    164     -15.9732      1.00000
    165     -15.9720      1.00000
    166     -15.9681      1.00000
    167     -15.9659      1.00000
    168     -15.9629      1.00000
    169     -15.9492      1.00000
    170     -15.9321      1.00000
    171     -15.9223      1.00000
    172     -15.9158      1.00000
    173     -15.9117      1.00000
    174     -15.9059      1.00000
    175     -15.8969      1.00000
    176     -15.8862      1.00000
    177     -15.8814      1.00000
    178     -15.8749      1.00000
    179     -15.8516      1.00000
    180     -15.8408      1.00000
    181     -15.8371      1.00000
    182     -15.7749      1.00000
    183     -15.7662      1.00000
    184     -15.7158      1.00000
    185     -15.6942      1.00000
    186     -15.6772      1.00000
    187     -15.6733      1.00000
    188     -15.6678      1.00000
    189     -15.6385      1.00000
    190     -15.6364      1.00000
    191     -15.6284      1.00000
    192     -15.5978      1.00000
    193     -15.5910      1.00000
    194     -15.5888      1.00000
    195     -15.5759      1.00000
    196     -15.5533      1.00000
    197     -15.5458      1.00000
    198     -15.5440      1.00000
    199     -15.5346      1.00000
    200     -15.5302      1.00000
    201     -15.5077      1.00000
    202     -15.4946      1.00000
    203     -15.4895      1.00000
    204     -15.4873      1.00000
    205     -15.4830      1.00000
    206     -15.4433      1.00000
    207     -15.4078      1.00000
    208     -15.3975      1.00000
    209     -15.3739      1.00000
    210     -15.3486      1.00000
    211     -15.0873      1.00000
    212     -14.9839      1.00000
    213      -3.0919      1.00000
    214      -3.0813      1.00000
    215      -3.0574      1.00000
    216      -3.0383      1.00000
    217      -3.0296      1.00000
    218      -3.0131      1.00000
    219      -3.0117      1.00000
    220      -2.9982      1.00000
    221      -2.9910      1.00000
    222      -2.9735      1.00000
    223      -2.9599      1.00000
    224      -2.9579      1.00000
    225      -2.9450      1.00000
    226      -2.9323      1.00000
    227      -2.9302      1.00000
    228      -2.9243      1.00000
    229      -2.8768      1.00000
    230      -2.8710      1.00000
    231      -2.8298      1.00000
    232      -2.8277      1.00000
    233      -2.7363      1.00000
    234      -2.7345      1.00000
    235      -2.6403      1.00000
    236      -2.6240      1.00000
    237      -2.5074      1.00000
    238      -2.4765      1.00000
    239      -2.4696      1.00000
    240      -2.4048      1.00000
    241      -2.3488      1.00000
    242      -2.2984      1.00000
    243      -2.2658      1.00000
    244      -2.2629      1.00000
    245      -2.2001      1.00000
    246      -2.0656      1.00000
    247      -2.0516      1.00000
    248      -2.0373      1.00000
    249      -2.0324      1.00000
    250      -1.9931      1.00000
    251      -1.9843      1.00000
    252      -1.9706      1.00000
    253      -1.9673      1.00000
    254      -1.9587      1.00000
    255      -1.9517      1.00000
    256      -1.9219      1.00000
    257      -1.9209      1.00000
    258      -1.9188      1.00000
    259      -1.9071      1.00000
    260      -1.9022      1.00000
    261      -1.8895      1.00000
    262      -1.8858      1.00000
    263      -1.8782      1.00000
    264      -1.8447      1.00000
    265      -1.8392      1.00000
    266      -1.8094      1.00000
    267      -1.8059      1.00000
    268      -1.7948      1.00000
    269      -1.7847      1.00000
    270      -1.7694      1.00000
    271      -1.7285      1.00000
    272      -1.7167      1.00000
    273      -1.6582      1.00000
    274      -1.6560      1.00000
    275      -1.6191      1.00000
    276      -1.5327      1.00000
    277      -1.4819      1.00000
    278      -1.4700      1.00000
    279      -1.4493      1.00000
    280      -1.4433      1.00000
    281      -1.4396      1.00000
    282      -1.4232      1.00000
    283      -1.4118      1.00000
    284      -1.3969      1.00000
    285      -1.3586      1.00000
    286      -1.3349      1.00000
    287      -1.3245      1.00000
    288      -1.2872      1.00000
    289      -1.2847      1.00000
    290      -1.2494      1.00000
    291      -1.2447      1.00000
    292      -1.2374      1.00000
    293      -1.2194      1.00000
    294      -1.2098      1.00000
    295      -1.2064      1.00000
    296      -1.2017      1.00000
    297      -1.1836      1.00000
    298      -1.1815      1.00000
    299      -1.1790      1.00000
    300      -1.1653      1.00000
    301      -1.1531      1.00000
    302      -1.1495      1.00000
    303      -1.1269      1.00000
    304      -1.1097      1.00000
    305      -1.1078      1.00000
    306      -1.1043      1.00000
    307      -1.0914      1.00000
    308      -1.0777      1.00000
    309      -1.0678      1.00000
    310      -1.0547      1.00000
    311      -1.0477      1.00000
    312      -1.0469      1.00000
    313      -1.0445      1.00000
    314      -1.0259      1.00000
    315      -1.0185      1.00000
    316      -1.0178      1.00000
    317      -1.0027      1.00000
    318      -0.9868      1.00000
    319      -0.9091      1.00000
    320      -0.8459      1.00000
    321      -0.8433      1.00000
    322      -0.8171      1.00000
    323      -0.8145      1.00000
    324      -0.7543      1.00000
    325      -0.7362      1.00000
    326      -0.7301      1.00000
    327      -0.5376      1.00000
    328      -0.4881      1.00000
    329      -0.4776      1.00000
    330      -0.3683      1.00000
    331      -0.3284      1.00000
    332      -0.2679      1.00000
    333      -0.2381      1.00000
    334      -0.2021      1.00000
    335      -0.1882      1.00000
    336      -0.1684      1.00000
    337      -0.1638      1.00000
    338      -0.1433      1.00000
    339      -0.1281      1.00000
    340      -0.1240      1.00000
    341      -0.1114      1.00000
    342      -0.1076      1.00000
    343      -0.1045      1.00000
    344      -0.0849      1.00000
    345      -0.0703      1.00000
    346      -0.0500      1.00000
    347       0.0045      1.00000
    348       0.0228      1.00000
    349       0.0381      1.00000
    350       0.1313      1.00000
    351       0.2080      1.00000
    352       0.3215      1.00000
    353       0.3319      1.00000
    354       0.3822      1.00000
    355       0.3849      1.00000
    356       0.4046      1.00000
    357       0.4086      1.00000
    358       0.4388      1.00000
    359       0.4473      1.00000
    360       0.4544      1.00000
    361       0.4600      1.00000
    362       0.4692      1.00000
    363       0.5067      1.00000
    364       0.5131      1.00000
    365       0.5206      1.00000
    366       0.5384      1.00000
    367       0.5529      1.00000
    368       0.5873      1.00000
    369       0.6011      1.00000
    370       0.6482      1.00000
    371       0.6554      1.00000
    372       0.6973      1.00000
    373       0.7053      1.00000
    374       0.7391      1.00000
    375       0.7428      1.00000
    376       0.7916      1.00000
    377       0.8737      1.00000
    378       0.8916      1.00000
    379       0.9613      1.00000
    380       1.0176      1.00000
    381       1.0830      1.00000
    382       1.0962      1.00000
    383       1.1039      1.00000
    384       1.1556      1.00000
    385       1.1611      1.00000
    386       1.1845      1.00000
    387       1.1882      1.00000
    388       1.2357      1.00000
    389       1.2386      1.00000
    390       1.2422      1.00000
    391       1.2541      1.00000
    392       1.2704      1.00000
    393       1.2780      1.00000
    394       1.2890      1.00000
    395       1.2936      1.00000
    396       1.3074      1.00000
    397       1.3191      1.00000
    398       1.3360      1.00000
    399       1.3389      1.00000
    400       1.3695      1.00000
    401       1.3780      1.00000
    402       1.4096      1.00000
    403       1.4103      1.00000
    404       1.4274      1.00000
    405       1.4367      1.00000
    406       1.4518      1.00000
    407       1.4698      1.00000
    408       1.4780      1.00000
    409       1.4950      1.00000
    410       1.4979      1.00000
    411       1.6214      1.00000
    412       1.6474      1.00000
    413       1.6761      1.00000
    414       1.6953      1.00000
    415       1.8005      1.00000
    416       1.8302      1.00000
    417       1.8394      1.00000
    418       1.8731      1.00000
    419       1.8957      1.00000
    420       1.9026      1.00000
    421       1.9180      1.00000
    422       1.9444      1.00000
    423       2.0061      1.00000
    424       2.0159      1.00000
    425       2.0416      1.00000
    426       2.0439      1.00000
    427       2.0465      1.00000
    428       2.0684      1.00000
    429       5.8972      0.00000
    430       6.2811      0.00000
    431       6.3405      0.00000
    432       6.7283      0.00000
    433       6.8072      0.00000
    434       6.8379      0.00000
    435       6.8401      0.00000
    436       6.8875      0.00000
    437       6.8895      0.00000
    438       6.8946      0.00000
    439       6.9111      0.00000
    440       6.9179      0.00000
    441       6.9862      0.00000
    442       7.0001      0.00000
    443       7.0269      0.00000
    444       7.0362      0.00000
    445       7.0457      0.00000
    446       7.0540      0.00000
    447       7.0680      0.00000
    448       7.0839      0.00000
    449       7.0904      0.00000
    450       7.1044      0.00000
    451       7.1212      0.00000
    452       7.1350      0.00000
    453       7.1602      0.00000
    454       7.1636      0.00000
    455       7.1801      0.00000
    456       7.1939      0.00000
    457       7.2146      0.00000
    458       7.2246      0.00000
    459       7.2332      0.00000
    460       7.2430      0.00000
    461       7.2508      0.00000
    462       7.2754      0.00000
    463       7.3007      0.00000
    464       7.3149      0.00000
    465       7.3348      0.00000
    466       7.3419      0.00000
    467       7.3463      0.00000
    468       7.3656      0.00000
    469       7.3693      0.00000
    470       7.3930      0.00000
    471       7.4275      0.00000
    472       7.4406      0.00000
    473       7.4430      0.00000
    474       7.4447      0.00000
    475       7.4643      0.00000
    476       7.4646      0.00000
    477       7.4737      0.00000
    478       7.4776      0.00000
    479       7.4881      0.00000
    480       7.4913      0.00000
    481       7.4972      0.00000
    482       7.5172      0.00000
    483       7.5211      0.00000
    484       7.5314      0.00000
    485       7.5486      0.00000
    486       7.5671      0.00000
    487       7.6158      0.00000
    488       7.6329      0.00000
    489       7.6767      0.00000
    490       7.6841      0.00000
    491       7.7202      0.00000
    492       7.7215      0.00000
    493       7.7680      0.00000
    494       7.7797      0.00000
    495       7.8027      0.00000
    496       7.8209      0.00000
    497       7.8416      0.00000
    498       7.8491      0.00000
    499       7.8599      0.00000
    500       7.9026      0.00000
    501       7.9343      0.00000
    502       7.9437      0.00000
    503       7.9601      0.00000
    504       7.9661      0.00000
    505       7.9984      0.00000
    506       8.0502      0.00000
    507       8.0630      0.00000
    508       8.1290      0.00000
    509       8.1916      0.00000
    510       8.1995      0.00000
    511       8.2490      0.00000
    512       8.2630      0.00000
    513       8.3138      0.00000
    514       8.3217      0.00000
    515       8.3624      0.00000
    516       8.3643      0.00000
    517       8.3877      0.00000
    518       8.3967      0.00000
    519       8.4038      0.00000
    520       8.4258      0.00000
    521       8.4377      0.00000
    522       8.4411      0.00000
    523       8.4590      0.00000
    524       8.4682      0.00000
    525       8.4840      0.00000
    526       8.5372      0.00000
    527       8.5428      0.00000
    528       8.5772      0.00000
    529       8.6301      0.00000
    530       8.6426      0.00000
    531       8.6803      0.00000
    532       8.7377      0.00000
    533       8.7449      0.00000
    534       8.7604      0.00000
    535       8.8575      0.00000
    536       8.9205      0.00000
    537       9.0515      0.00000
    538       9.0697      0.00000
    539       9.1138      0.00000
    540       9.1196      0.00000
    541       9.1313      0.00000
    542       9.1886      0.00000
    543       9.2142      0.00000
    544       9.2418      0.00000
    545       9.2577      0.00000
    546       9.5647      0.00000
    547       9.6439      0.00000
    548       9.7215      0.00000
    549       9.7300      0.00000
    550       9.7357      0.00000
    551       9.7516      0.00000
    552       9.7551      0.00000
    553       9.7929      0.00000
    554       9.8020      0.00000
    555       9.8065      0.00000
    556       9.8156      0.00000
    557       9.8741      0.00000
    558       9.8837      0.00000
    559       9.9465      0.00000
    560       9.9583      0.00000
    561       9.9865      0.00000
    562       9.9992      0.00000
    563      10.0421      0.00000
    564      10.0424      0.00000
    565      10.0563      0.00000
    566      10.0660      0.00000
    567      10.0987      0.00000
    568      10.1032      0.00000
 Fermi energy:         2.4325641311

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5495      1.00000
      2     -58.5482      1.00000
      3     -58.5383      1.00000
      4     -58.5366      1.00000
      5     -58.5301      1.00000
      6     -58.5247      1.00000
      7     -58.5237      1.00000
      8     -58.5067      1.00000
      9     -58.5021      1.00000
     10     -58.5003      1.00000
     11     -58.4986      1.00000
     12     -58.4903      1.00000
     13     -58.4878      1.00000
     14     -58.4851      1.00000
     15     -58.4818      1.00000
     16     -58.4810      1.00000
     17     -58.4796      1.00000
     18     -58.4772      1.00000
     19     -58.4740      1.00000
     20     -58.4731      1.00000
     21     -58.4681      1.00000
     22     -58.4672      1.00000
     23     -58.4616      1.00000
     24     -58.4602      1.00000
     25     -58.4559      1.00000
     26     -58.4554      1.00000
     27     -58.4460      1.00000
     28     -58.4453      1.00000
     29     -58.4045      1.00000
     30     -58.4032      1.00000
     31     -58.2415      1.00000
     32     -58.1470      1.00000
     33     -58.1463      1.00000
     34     -58.1126      1.00000
     35     -58.1118      1.00000
     36     -33.3506      1.00000
     37     -33.3440      1.00000
     38     -33.3298      1.00000
     39     -33.3254      1.00000
     40     -33.3246      1.00000
     41     -33.3188      1.00000
     42     -33.3163      1.00000
     43     -33.3051      1.00000
     44     -33.2904      1.00000
     45     -33.2754      1.00000
     46     -33.2685      1.00000
     47     -33.2660      1.00000
     48     -33.2659      1.00000
     49     -33.2530      1.00000
     50     -33.2527      1.00000
     51     -33.2515      1.00000
     52     -33.2499      1.00000
     53     -33.2401      1.00000
     54     -33.2340      1.00000
     55     -33.2274      1.00000
     56     -33.2196      1.00000
     57     -33.2141      1.00000
     58     -33.2077      1.00000
     59     -33.1951      1.00000
     60     -33.1896      1.00000
     61     -33.1884      1.00000
     62     -33.1769      1.00000
     63     -33.1656      1.00000
     64     -33.1568      1.00000
     65     -33.1445      1.00000
     66     -33.1385      1.00000
     67     -33.1375      1.00000
     68     -33.1366      1.00000
     69     -33.1333      1.00000
     70     -33.1317      1.00000
     71     -33.1259      1.00000
     72     -33.1210      1.00000
     73     -33.1193      1.00000
     74     -33.1176      1.00000
     75     -33.1136      1.00000
     76     -33.1113      1.00000
     77     -33.1101      1.00000
     78     -33.1071      1.00000
     79     -33.1043      1.00000
     80     -33.1033      1.00000
     81     -33.1026      1.00000
     82     -33.0969      1.00000
     83     -33.0967      1.00000
     84     -33.0929      1.00000
     85     -33.0905      1.00000
     86     -33.0829      1.00000
     87     -33.0783      1.00000
     88     -33.0778      1.00000
     89     -33.0719      1.00000
     90     -33.0688      1.00000
     91     -33.0647      1.00000
     92     -33.0597      1.00000
     93     -33.0541      1.00000
     94     -33.0526      1.00000
     95     -33.0511      1.00000
     96     -33.0458      1.00000
     97     -33.0457      1.00000
     98     -33.0353      1.00000
     99     -33.0316      1.00000
    100     -33.0183      1.00000
    101     -33.0124      1.00000
    102     -33.0113      1.00000
    103     -33.0049      1.00000
    104     -32.9974      1.00000
    105     -32.9925      1.00000
    106     -32.9905      1.00000
    107     -32.9889      1.00000
    108     -32.9829      1.00000
    109     -32.9772      1.00000
    110     -32.9746      1.00000
    111     -32.9724      1.00000
    112     -32.9723      1.00000
    113     -32.9659      1.00000
    114     -32.9634      1.00000
    115     -32.9598      1.00000
    116     -32.9588      1.00000
    117     -32.9530      1.00000
    118     -32.9528      1.00000
    119     -32.9509      1.00000
    120     -32.9428      1.00000
    121     -32.9382      1.00000
    122     -32.9147      1.00000
    123     -32.9140      1.00000
    124     -32.9118      1.00000
    125     -32.9089      1.00000
    126     -32.9024      1.00000
    127     -32.9006      1.00000
    128     -32.8981      1.00000
    129     -32.8967      1.00000
    130     -32.8117      1.00000
    131     -32.7899      1.00000
    132     -32.7648      1.00000
    133     -32.7452      1.00000
    134     -32.7441      1.00000
    135     -32.6986      1.00000
    136     -32.6962      1.00000
    137     -32.6756      1.00000
    138     -32.6556      1.00000
    139     -32.6151      1.00000
    140     -32.6045      1.00000
    141     -17.2049      1.00000
    142     -16.8414      1.00000
    143     -16.8360      1.00000
    144     -16.7913      1.00000
    145     -16.7680      1.00000
    146     -16.6123      1.00000
    147     -16.6020      1.00000
    148     -16.5760      1.00000
    149     -16.5492      1.00000
    150     -16.5417      1.00000
    151     -16.4517      1.00000
    152     -16.3208      1.00000
    153     -16.2832      1.00000
    154     -16.2411      1.00000
    155     -16.1954      1.00000
    156     -16.1081      1.00000
    157     -16.0502      1.00000
    158     -16.0295      1.00000
    159     -16.0028      1.00000
    160     -15.9669      1.00000
    161     -15.9589      1.00000
    162     -15.9557      1.00000
    163     -15.9531      1.00000
    164     -15.9457      1.00000
    165     -15.9430      1.00000
    166     -15.9313      1.00000
    167     -15.9217      1.00000
    168     -15.9186      1.00000
    169     -15.9118      1.00000
    170     -15.9005      1.00000
    171     -15.8966      1.00000
    172     -15.8812      1.00000
    173     -15.8809      1.00000
    174     -15.8634      1.00000
    175     -15.8516      1.00000
    176     -15.8367      1.00000
    177     -15.8276      1.00000
    178     -15.7644      1.00000
    179     -15.7474      1.00000
    180     -15.7022      1.00000
    181     -15.6917      1.00000
    182     -15.6838      1.00000
    183     -15.6660      1.00000
    184     -15.6540      1.00000
    185     -15.6247      1.00000
    186     -15.6240      1.00000
    187     -15.6164      1.00000
    188     -15.5939      1.00000
    189     -15.5809      1.00000
    190     -15.5722      1.00000
    191     -15.5636      1.00000
    192     -15.5421      1.00000
    193     -15.5415      1.00000
    194     -15.5398      1.00000
    195     -15.5266      1.00000
    196     -15.5013      1.00000
    197     -15.4962      1.00000
    198     -15.4866      1.00000
    199     -15.4789      1.00000
    200     -15.4773      1.00000
    201     -15.4563      1.00000
    202     -15.4374      1.00000
    203     -15.4066      1.00000
    204     -15.3832      1.00000
    205     -15.3557      1.00000
    206     -15.3357      1.00000
    207     -15.0329      1.00000
    208     -14.9392      1.00000
    209     -14.7893      1.00000
    210     -14.6394      1.00000
    211     -14.5362      1.00000
    212     -14.4429      1.00000
    213      -3.0602      1.00000
    214      -3.0567      1.00000
    215      -3.0268      1.00000
    216      -3.0259      1.00000
    217      -3.0146      1.00000
    218      -3.0015      1.00000
    219      -2.9969      1.00000
    220      -2.9705      1.00000
    221      -2.9687      1.00000
    222      -2.9608      1.00000
    223      -2.9483      1.00000
    224      -2.9260      1.00000
    225      -2.9191      1.00000
    226      -2.9117      1.00000
    227      -2.9038      1.00000
    228      -2.8833      1.00000
    229      -2.8585      1.00000
    230      -2.8077      1.00000
    231      -2.8021      1.00000
    232      -2.7294      1.00000
    233      -2.7236      1.00000
    234      -2.5912      1.00000
    235      -2.5487      1.00000
    236      -2.4403      1.00000
    237      -2.3772      1.00000
    238      -2.3769      1.00000
    239      -2.3749      1.00000
    240      -2.3587      1.00000
    241      -2.2859      1.00000
    242      -2.2299      1.00000
    243      -2.2105      1.00000
    244      -2.2006      1.00000
    245      -2.1252      1.00000
    246      -2.0362      1.00000
    247      -1.9826      1.00000
    248      -1.9708      1.00000
    249      -1.9622      1.00000
    250      -1.9499      1.00000
    251      -1.9427      1.00000
    252      -1.9346      1.00000
    253      -1.9175      1.00000
    254      -1.9128      1.00000
    255      -1.9101      1.00000
    256      -1.9052      1.00000
    257      -1.9023      1.00000
    258      -1.8905      1.00000
    259      -1.8685      1.00000
    260      -1.8393      1.00000
    261      -1.8144      1.00000
    262      -1.7976      1.00000
    263      -1.7933      1.00000
    264      -1.7739      1.00000
    265      -1.7688      1.00000
    266      -1.7651      1.00000
    267      -1.7249      1.00000
    268      -1.7107      1.00000
    269      -1.6410      1.00000
    270      -1.6337      1.00000
    271      -1.6265      1.00000
    272      -1.6215      1.00000
    273      -1.6213      1.00000
    274      -1.4943      1.00000
    275      -1.4326      1.00000
    276      -1.4035      1.00000
    277      -1.3798      1.00000
    278      -1.3773      1.00000
    279      -1.3702      1.00000
    280      -1.3193      1.00000
    281      -1.3164      1.00000
    282      -1.2976      1.00000
    283      -1.2792      1.00000
    284      -1.2781      1.00000
    285      -1.2589      1.00000
    286      -1.2294      1.00000
    287      -1.2263      1.00000
    288      -1.2196      1.00000
    289      -1.2140      1.00000
    290      -1.2047      1.00000
    291      -1.2024      1.00000
    292      -1.1977      1.00000
    293      -1.1801      1.00000
    294      -1.1793      1.00000
    295      -1.1751      1.00000
    296      -1.1621      1.00000
    297      -1.1437      1.00000
    298      -1.1201      1.00000
    299      -1.1153      1.00000
    300      -1.1043      1.00000
    301      -1.0917      1.00000
    302      -1.0864      1.00000
    303      -1.0689      1.00000
    304      -1.0622      1.00000
    305      -1.0537      1.00000
    306      -1.0335      1.00000
    307      -1.0298      1.00000
    308      -1.0238      1.00000
    309      -1.0220      1.00000
    310      -1.0142      1.00000
    311      -0.9962      1.00000
    312      -0.9942      1.00000
    313      -0.9431      1.00000
    314      -0.8917      1.00000
    315      -0.8905      1.00000
    316      -0.8784      1.00000
    317      -0.8755      1.00000
    318      -0.8174      1.00000
    319      -0.7907      1.00000
    320      -0.7851      1.00000
    321      -0.7149      1.00000
    322      -0.6919      1.00000
    323      -0.6011      1.00000
    324      -0.5708      1.00000
    325      -0.5454      1.00000
    326      -0.3947      1.00000
    327      -0.2835      1.00000
    328      -0.2536      1.00000
    329      -0.2407      1.00000
    330      -0.2325      1.00000
    331      -0.2229      1.00000
    332      -0.1765      1.00000
    333      -0.1518      1.00000
    334      -0.1503      1.00000
    335      -0.1227      1.00000
    336      -0.1209      1.00000
    337      -0.1159      1.00000
    338      -0.0993      1.00000
    339      -0.0971      1.00000
    340      -0.0722      1.00000
    341      -0.0465      1.00000
    342      -0.0368      1.00000
    343       0.0386      1.00000
    344       0.0446      1.00000
    345       0.0848      1.00000
    346       0.1601      1.00000
    347       0.2185      1.00000
    348       0.3489      1.00000
    349       0.3903      1.00000
    350       0.3965      1.00000
    351       0.4164      1.00000
    352       0.4254      1.00000
    353       0.4339      1.00000
    354       0.4552      1.00000
    355       0.4583      1.00000
    356       0.4972      1.00000
    357       0.4985      1.00000
    358       0.5145      1.00000
    359       0.5434      1.00000
    360       0.5462      1.00000
    361       0.5730      1.00000
    362       0.5780      1.00000
    363       0.5963      1.00000
    364       0.6460      1.00000
    365       0.6725      1.00000
    366       0.6858      1.00000
    367       0.7169      1.00000
    368       0.7243      1.00000
    369       0.7847      1.00000
    370       0.8017      1.00000
    371       0.8041      1.00000
    372       0.8696      1.00000
    373       0.8846      1.00000
    374       0.9274      1.00000
    375       0.9685      1.00000
    376       1.1229      1.00000
    377       1.1290      1.00000
    378       1.1477      1.00000
    379       1.1835      1.00000
    380       1.1855      1.00000
    381       1.1868      1.00000
    382       1.2078      1.00000
    383       1.2417      1.00000
    384       1.2591      1.00000
    385       1.2608      1.00000
    386       1.2644      1.00000
    387       1.2719      1.00000
    388       1.2955      1.00000
    389       1.3116      1.00000
    390       1.3179      1.00000
    391       1.3373      1.00000
    392       1.3386      1.00000
    393       1.3444      1.00000
    394       1.3543      1.00000
    395       1.3586      1.00000
    396       1.4042      1.00000
    397       1.4161      1.00000
    398       1.4280      1.00000
    399       1.4483      1.00000
    400       1.4833      1.00000
    401       1.5047      1.00000
    402       1.5062      1.00000
    403       1.5567      1.00000
    404       1.5588      1.00000
    405       1.5692      1.00000
    406       1.5964      1.00000
    407       1.6595      1.00000
    408       1.7252      1.00000
    409       1.7425      1.00000
    410       1.7605      1.00000
    411       1.7958      1.00000
    412       1.8386      1.00000
    413       1.8468      1.00000
    414       1.9020      1.00000
    415       1.9179      1.00000
    416       1.9257      1.00000
    417       1.9997      1.00000
    418       2.0015      1.00000
    419       2.0437      1.00000
    420       2.0828      1.00000
    421       2.0971      1.00000
    422       2.1147      1.00000
    423       2.1671      1.00000
    424       2.1793      1.00000
    425       4.6425      0.00000
    426       4.7164      0.00000
    427       4.7858      0.00000
    428       4.8630      0.00000
    429       5.8949      0.00000
    430       6.2689      0.00000
    431       6.3581      0.00000
    432       6.7257      0.00000
    433       6.8046      0.00000
    434       6.8346      0.00000
    435       6.8475      0.00000
    436       6.8833      0.00000
    437       6.8959      0.00000
    438       6.9063      0.00000
    439       6.9156      0.00000
    440       6.9302      0.00000
    441       6.9833      0.00000
    442       7.0218      0.00000
    443       7.0328      0.00000
    444       7.0340      0.00000
    445       7.0469      0.00000
    446       7.0551      0.00000
    447       7.0682      0.00000
    448       7.1025      0.00000
    449       7.1074      0.00000
    450       7.1123      0.00000
    451       7.1195      0.00000
    452       7.1355      0.00000
    453       7.1628      0.00000
    454       7.1762      0.00000
    455       7.1833      0.00000
    456       7.2175      0.00000
    457       7.2239      0.00000
    458       7.2347      0.00000
    459       7.2442      0.00000
    460       7.2525      0.00000
    461       7.2915      0.00000
    462       7.2920      0.00000
    463       7.2957      0.00000
    464       7.3233      0.00000
    465       7.3367      0.00000
    466       7.3406      0.00000
    467       7.3411      0.00000
    468       7.3619      0.00000
    469       7.3759      0.00000
    470       7.3910      0.00000
    471       7.4285      0.00000
    472       7.4381      0.00000
    473       7.4616      0.00000
    474       7.4630      0.00000
    475       7.4670      0.00000
    476       7.4816      0.00000
    477       7.4911      0.00000
    478       7.4941      0.00000
    479       7.5025      0.00000
    480       7.5097      0.00000
    481       7.5158      0.00000
    482       7.5301      0.00000
    483       7.5446      0.00000
    484       7.5579      0.00000
    485       7.5695      0.00000
    486       7.5976      0.00000
    487       7.6473      0.00000
    488       7.6682      0.00000
    489       7.6760      0.00000
    490       7.7168      0.00000
    491       7.7686      0.00000
    492       7.7774      0.00000
    493       7.7894      0.00000
    494       7.7979      0.00000
    495       7.8048      0.00000
    496       7.8218      0.00000
    497       7.8645      0.00000
    498       7.8903      0.00000
    499       7.9196      0.00000
    500       7.9230      0.00000
    501       7.9365      0.00000
    502       7.9687      0.00000
    503       7.9914      0.00000
    504       8.0330      0.00000
    505       8.0621      0.00000
    506       8.0744      0.00000
    507       8.1433      0.00000
    508       8.2064      0.00000
    509       8.2097      0.00000
    510       8.2545      0.00000
    511       8.2750      0.00000
    512       8.2854      0.00000
    513       8.3149      0.00000
    514       8.3243      0.00000
    515       8.3634      0.00000
    516       8.3695      0.00000
    517       8.3874      0.00000
    518       8.4080      0.00000
    519       8.4103      0.00000
    520       8.4286      0.00000
    521       8.4422      0.00000
    522       8.4430      0.00000
    523       8.4618      0.00000
    524       8.4707      0.00000
    525       8.4933      0.00000
    526       8.5338      0.00000
    527       8.5821      0.00000
    528       8.6380      0.00000
    529       8.6573      0.00000
    530       8.6651      0.00000
    531       8.6919      0.00000
    532       8.7447      0.00000
    533       8.7569      0.00000
    534       8.7820      0.00000
    535       8.8672      0.00000
    536       8.9328      0.00000
    537       9.0522      0.00000
    538       9.0710      0.00000
    539       9.1209      0.00000
    540       9.1248      0.00000
    541       9.1367      0.00000
    542       9.1893      0.00000
    543       9.2220      0.00000
    544       9.2418      0.00000
    545       9.3248      0.00000
    546       9.5780      0.00000
    547       9.6460      0.00000
    548       9.7353      0.00000
    549       9.7430      0.00000
    550       9.7478      0.00000
    551       9.7647      0.00000
    552       9.7669      0.00000
    553       9.7964      0.00000
    554       9.8109      0.00000
    555       9.8139      0.00000
    556       9.8187      0.00000
    557       9.8740      0.00000
    558       9.8892      0.00000
    559       9.9598      0.00000
    560       9.9809      0.00000
    561       9.9950      0.00000
    562      10.0072      0.00000
    563      10.0453      0.00000
    564      10.0559      0.00000
    565      10.0614      0.00000
    566      10.0694      0.00000
    567      10.0987      0.00000
    568      10.1064      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
 -4.770 -19.214   0.016   0.012  -0.000  -0.019  -0.012   0.001
-19.214   7.178   0.009   0.003  -0.001   0.002   0.002  -0.000
  0.016   0.009 -23.117   0.018  -0.001   7.523  -0.014   0.001
  0.012   0.003   0.018 -23.183   0.001  -0.014   7.569  -0.001
 -0.000  -0.001  -0.001   0.001 -23.193   0.001  -0.001   7.576
 -0.019   0.002   7.523  -0.014   0.001   6.397   0.006  -0.000
 -0.012   0.002  -0.014   7.569  -0.001   0.006   6.380   0.000
  0.001  -0.000   0.001  -0.001   7.576  -0.000   0.000   6.373
 -0.001  -0.000  -0.001  -0.000   0.012   0.000   0.000  -0.009
  0.008   0.009   0.024   0.013  -0.000  -0.010  -0.010   0.000
 -0.007  -0.009  -0.013   0.007   0.001   0.008  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.023  -0.011  -0.024  -0.011  -0.001   0.014   0.002   0.001
 -0.001  -0.001  -0.001  -0.000   0.015   0.000   0.000  -0.011
  0.010   0.011   0.029   0.017  -0.000  -0.012  -0.013   0.000
 -0.009  -0.011  -0.016   0.009   0.001   0.009  -0.008  -0.000
  0.001   0.001  -0.000  -0.001   0.002   0.000   0.001  -0.005
 -0.029  -0.013  -0.030  -0.014  -0.001   0.018   0.003   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.772 -19.210   0.018   0.013  -0.000  -0.021  -0.012   0.001
-19.210   7.174   0.008   0.002  -0.001   0.002   0.002  -0.000
  0.018   0.008 -23.115   0.018  -0.001   7.522  -0.014   0.001
  0.013   0.002   0.018 -23.182   0.001  -0.014   7.568  -0.001
 -0.000  -0.001  -0.001   0.001 -23.191   0.001  -0.001   7.575
 -0.021   0.002   7.522  -0.014   0.001   6.397   0.006  -0.000
 -0.012   0.002  -0.014   7.568  -0.001   0.006   6.381   0.000
  0.001  -0.000   0.001  -0.001   7.575  -0.000   0.000   6.374
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.009
  0.008   0.008   0.025   0.013  -0.000  -0.011  -0.010   0.000
 -0.007  -0.009  -0.014   0.007   0.001   0.009  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.024  -0.010  -0.027  -0.012  -0.001   0.016   0.003   0.001
 -0.001  -0.001  -0.001  -0.000   0.014   0.001   0.000  -0.011
  0.010   0.010   0.031   0.017  -0.000  -0.013  -0.013   0.000
 -0.009  -0.011  -0.018   0.009   0.001   0.011  -0.007  -0.000
  0.001   0.001  -0.000  -0.001   0.002   0.000   0.001  -0.005
 -0.030  -0.012  -0.033  -0.014  -0.001   0.020   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.020  -0.007   0.001  -0.023   0.001  -0.018   0.007
 -0.138   1.532  -0.003  -0.001   0.000  -0.060  -0.002   0.005  -0.010   0.252  -0.181   0.017  -0.150   0.007  -0.154   0.106
  0.000  -0.003   1.962   0.000   0.000  -0.079   0.002  -0.000   0.001  -0.069   0.022   0.000   0.046  -0.001   0.061  -0.019
  0.000  -0.001   0.000   1.963  -0.000   0.002  -0.082   0.000   0.000  -0.002   0.015  -0.000   0.056  -0.000   0.001  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000   0.000  -0.083   0.006   0.000  -0.002   0.049   0.003  -0.006  -0.000   0.002
 -0.000  -0.060  -0.079   0.002  -0.000   0.227   0.009  -0.001   0.006  -0.425   0.114   0.003   0.219  -0.004   0.266  -0.069
  0.000  -0.002   0.002  -0.082   0.000   0.009   0.194   0.001   0.002  -0.035   0.041  -0.002   0.270  -0.002   0.023  -0.024
  0.000   0.005  -0.000   0.000  -0.083  -0.001   0.001   0.207  -0.010   0.003  -0.013   0.306   0.015   0.005  -0.002   0.008
 -0.001  -0.010   0.001   0.000   0.006   0.006   0.002  -0.010   2.847  -0.002   0.020   0.236   0.058  -1.687   0.001  -0.013
  0.020   0.252  -0.069  -0.002   0.000  -0.425  -0.035   0.003  -0.002   3.927  -0.252  -0.012  -0.666   0.001  -2.434   0.142
 -0.007  -0.181   0.022   0.015  -0.002   0.114   0.041  -0.013   0.020  -0.252   8.677  -0.002   0.220  -0.014   0.140  -5.641
  0.001   0.017   0.000  -0.000   0.049   0.003  -0.002   0.306   0.236  -0.012  -0.002   3.262   0.055  -0.146   0.007   0.001
 -0.023  -0.150   0.046   0.056   0.003   0.219   0.270   0.015   0.058  -0.666   0.220   0.055   9.938  -0.039   0.425  -0.127
  0.001   0.007  -0.001  -0.000  -0.006  -0.004  -0.002   0.005  -1.687   0.001  -0.014  -0.146  -0.039   1.002  -0.001   0.009
 -0.018  -0.154   0.061   0.001  -0.000   0.266   0.023  -0.002   0.001  -2.434   0.140   0.007   0.425  -0.001   1.532  -0.086
  0.007   0.106  -0.019  -0.014   0.002  -0.069  -0.024   0.008  -0.013   0.142  -5.641   0.001  -0.127   0.009  -0.086   3.713
 -0.001  -0.011  -0.000   0.000  -0.046  -0.002   0.001  -0.203  -0.147   0.007   0.001  -2.072  -0.037   0.092  -0.005  -0.000
  0.021   0.080  -0.038  -0.049  -0.002  -0.138  -0.190  -0.010  -0.039   0.424  -0.127  -0.037  -6.542   0.027  -0.283   0.079
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.008  -0.000  -0.017   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.010  -0.000  -0.023   0.000  -0.012   0.006
 -0.000  -0.008   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.010   0.007   0.000   0.017  -0.000   0.006  -0.004
 -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
 -0.001  -0.017   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.023   0.017   0.000   0.035  -0.000   0.014  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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   0.010  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.014  -0.010  -0.000  -0.020   0.000  -0.008   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.662  10.203
    2        2.227   6.314   1.662  10.203
    3        2.236   6.331   1.660  10.227
    4        2.230   6.320   1.619  10.169
    5        2.229   6.318   1.616  10.163
    6        2.236   6.331   1.660  10.227
    7        2.229   6.318   1.616  10.163
    8        2.230   6.320   1.619  10.169
    9        2.236   6.327   1.672  10.236
   10        2.236   6.327   1.672  10.235
   11        2.238   6.338   1.646  10.223
   12        2.229   6.318   1.618  10.166
   13        2.230   6.319   1.621  10.171
   14        2.229   6.318   1.617  10.163
   15        2.230   6.319   1.622  10.171
   16        2.229   6.318   1.618  10.166
   17        2.229   6.318   1.617  10.163
   18        2.228   6.314   1.615  10.157
   19        2.229   6.315   1.618  10.162
   20        2.229   6.317   1.613  10.159
   21        2.229   6.318   1.620  10.167
   22        2.229   6.318   1.620  10.167
   23        2.229   6.319   1.618  10.166
   24        2.229   6.315   1.618  10.162
   25        2.228   6.314   1.615  10.157
   26        2.229   6.317   1.613  10.159
   27        2.235   6.326   1.641  10.203
   28        2.229   6.320   1.617  10.166
   29        2.229   6.318   1.615  10.162
   30        2.234   6.327   1.632  10.194
   31        2.229   6.319   1.617  10.165
   32        2.229   6.319   1.617  10.165
   33        2.235   6.326   1.641  10.203
   34        2.229   6.318   1.615  10.162
   35        2.229   6.320   1.617  10.166
   36        1.603   3.308   0.000   4.910
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.577   3.556   0.000   5.132
   40        1.576   3.550   0.000   5.126
   41        1.576   3.550   0.000   5.126
   42        1.577   3.556   0.000   5.132
   43        1.576   3.550   0.000   5.126
   44        1.576   3.550   0.000   5.126
   45        1.597   3.465   0.000   5.062
   46        1.596   3.465   0.000   5.061
   47        1.575   3.545   0.000   5.120
   48        1.576   3.539   0.000   5.115
   49        1.576   3.541   0.000   5.117
   50        1.576   3.554   0.000   5.131
   51        1.576   3.541   0.000   5.118
   52        1.576   3.539   0.000   5.115
   53        1.576   3.554   0.000   5.131
   54        1.601   3.289   0.000   4.890
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.577   3.557   0.000   5.134
   58        1.576   3.551   0.000   5.127
   59        1.576   3.551   0.000   5.127
   60        1.577   3.556   0.000   5.134
   61        1.576   3.551   0.000   5.127
   62        1.576   3.551   0.000   5.127
   63        1.609   3.252   0.000   4.861
   64        1.577   3.553   0.000   5.129
   65        1.576   3.551   0.000   5.127
   66        1.579   3.577   0.000   5.155
   67        1.576   3.550   0.000   5.126
   68        1.576   3.550   0.000   5.126
   69        1.609   3.252   0.000   4.861
   70        1.576   3.551   0.000   5.127
   71        1.577   3.553   0.000   5.129
   72        1.577   3.546   0.000   5.122
   73        1.577   3.546   0.000   5.123
   74        1.576   3.550   0.000   5.126
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.126
   78        1.577   3.546   0.000   5.123
   79        1.577   3.545   0.000   5.122
   80        1.576   3.550   0.000   5.126
   81        1.578   3.555   0.000   5.133
   82        1.576   3.551   0.000   5.127
   83        1.576   3.551   0.000   5.127
   84        1.577   3.554   0.000   5.131
   85        1.576   3.551   0.000   5.127
   86        1.576   3.551   0.000   5.127
   87        1.578   3.555   0.000   5.133
   88        1.576   3.551   0.000   5.127
   89        1.576   3.551   0.000   5.127
   90        1.576   3.548   0.000   5.124
   91        1.576   3.550   0.000   5.126
   92        1.576   3.552   0.000   5.128
   93        1.576   3.550   0.000   5.126
   94        1.576   3.550   0.000   5.126
   95        1.576   3.551   0.000   5.128
   96        1.576   3.550   0.000   5.126
   97        1.576   3.548   0.000   5.124
   98        1.576   3.552   0.000   5.128
   99        1.577   3.547   0.000   5.124
  100        1.577   3.547   0.000   5.124
  101        1.576   3.551   0.000   5.127
  102        1.576   3.548   0.000   5.124
  103        1.576   3.548   0.000   5.124
  104        1.576   3.550   0.000   5.127
  105        1.576   3.548   0.000   5.124
  106        1.576   3.548   0.000   5.124
  107        1.576   3.550   0.000   5.127
--------------------------------------------------
tot        191.731 475.606  56.982 724.318



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.002  -0.036  -0.040
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.002  -0.036  -0.040
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.001  -0.003  -0.026  -0.030
   10       -0.001  -0.003  -0.026  -0.030
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -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  -0.002  -0.002
   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  -0.002  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.039  -0.046
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.001  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.004  -0.039  -0.046
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.716   0.000   0.730
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.063   0.000   0.067
   46        0.004   0.063   0.000   0.067
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.035   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.035   0.000   0.036
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.015   0.730   0.000   0.745
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.014
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.014
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.747   0.000   0.761
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.011   0.000   0.011
   73        0.000   0.011   0.000   0.011
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.011   0.000   0.011
   79        0.000   0.011   0.000   0.011
   80       -0.000   0.001   0.000   0.001
   81        0.000   0.018   0.000   0.019
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.018   0.000   0.019
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.018   0.000   0.019
  100        0.001   0.018   0.000   0.018
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.062   3.378  -0.228   3.212
 
    CHARGE:  cpu time    0.1185: real time    0.1186
    FORLOC:  cpu time    0.0330: real time    0.0330
    FORHF :  cpu time  114.3508: real time  116.3294
    FORNL :  cpu time    0.8401: real time    0.8441
    STRESS:  cpu time    2.5103: real time    2.5121
    FORCOR:  cpu time    0.3482: real time    0.3482
    FORHAR:  cpu time    0.0443: real time    0.0443
    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  -21749.10629-21548.17154-14636.36645   -24.27931     0.21193     0.39389
  Hartree  7117.22432  7193.67987 11735.71629   -16.27313     0.11494     0.22459
  E(xc)   -3309.17015 -3309.36888 -3308.06266    -0.01743     0.00026     0.00041
  Local     309.20773    68.23227-11313.83632    40.21832    -0.32652    -0.61646
  n-local -1024.84085 -1019.27157 -1019.80832     0.11030    -0.01114     0.00053
  augment  2314.13010  2310.64308  2305.45350    -0.06713     0.00225     0.00279
  Kinetic 15844.34728 15811.20272 15741.73347     0.48037     0.00160     0.00682
  Fock    -2677.95654 -2678.85000 -2679.56083     0.09022    -0.02358    -0.02708
  -------------------------------------------------------------------------------------
  Total      -6.92119    -2.66081    -5.48809     0.26220    -0.03027    -0.01451
  in kB      -9.03138    -3.47206    -7.16134     0.34215    -0.03949    -0.01894
  external pressure =       -6.55 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
 -----------------------------------------------------------------------------------------------
   0.459E+01 0.839E+02 -.336E+02   -.456E+01 -.840E+02 0.339E+02   0.936E-01 -.163E+01 -.463E+00   -.240E-02 0.332E-01 0.122E-01
   -.458E+01 -.839E+02 -.337E+02   0.455E+01 0.840E+02 0.341E+02   -.931E-01 0.163E+01 -.464E+00   0.229E-02 -.329E-01 0.121E-01
   0.134E+03 0.316E+01 -.250E+02   -.134E+03 -.316E+01 0.246E+02   0.363E+00 0.114E+00 -.518E+00   0.126E-01 -.440E-02 -.808E-02
   0.253E+02 0.418E+02 0.489E+01   -.256E+02 -.418E+02 -.483E+01   -.127E+00 0.280E+00 0.117E+00   0.162E-02 -.463E-02 -.414E-03
   0.264E+02 -.433E+02 0.500E+01   -.266E+02 0.433E+02 -.495E+01   -.168E+00 -.227E+00 0.133E+00   0.404E-03 0.656E-02 -.767E-03
   -.134E+03 -.330E+01 -.251E+02   0.134E+03 0.331E+01 0.246E+02   -.356E+00 -.120E+00 -.518E+00   -.128E-01 0.419E-02 -.818E-02
   -.264E+02 0.433E+02 0.499E+01   0.267E+02 -.433E+02 -.494E+01   0.168E+00 0.227E+00 0.133E+00   -.355E-03 -.669E-02 -.783E-03
   -.253E+02 -.418E+02 0.489E+01   0.255E+02 0.418E+02 -.483E+01   0.128E+00 -.281E+00 0.118E+00   -.163E-02 0.453E-02 -.334E-03
   -.467E+01 -.179E+03 -.840E+02   0.461E+01 0.179E+03 0.860E+02   -.482E-01 -.934E+00 0.206E+01   -.460E-04 0.121E-01 -.250E-01
   0.470E+01 0.179E+03 -.842E+02   -.465E+01 -.179E+03 0.862E+02   0.472E-01 0.931E+00 0.205E+01   0.485E-04 -.119E-01 -.254E-01
   -.105E-01 0.401E-01 0.644E+01   0.109E-01 -.453E-01 -.550E+01   -.150E-03 -.111E-03 0.713E+00   -.263E-04 -.713E-04 0.571E-02
   0.451E+02 -.300E+02 -.396E+02   -.454E+02 0.298E+02 0.393E+02   -.146E+00 -.753E-01 -.314E+00   0.271E-02 -.334E-02 0.419E-02
   0.446E+02 0.292E+02 -.409E+02   -.449E+02 -.290E+02 0.406E+02   -.974E-01 0.373E-01 -.380E+00   0.391E-02 0.550E-02 0.301E-02
   0.107E+02 -.120E+01 -.137E+02   -.108E+02 0.117E+01 0.136E+02   -.770E-01 -.552E-02 -.140E+00   -.346E-02 -.194E-02 -.210E-02
   -.446E+02 -.292E+02 -.409E+02   0.448E+02 0.290E+02 0.406E+02   0.981E-01 -.376E-01 -.380E+00   -.391E-02 -.544E-02 0.297E-02
   -.452E+02 0.301E+02 -.397E+02   0.455E+02 -.298E+02 0.394E+02   0.143E+00 0.803E-01 -.320E+00   -.280E-02 0.352E-02 0.419E-02
   -.107E+02 0.123E+01 -.137E+02   0.108E+02 -.120E+01 0.136E+02   0.768E-01 0.569E-02 -.140E+00   0.348E-02 0.189E-02 -.218E-02
   0.290E+02 -.355E+02 0.391E+01   -.293E+02 0.350E+02 -.339E+01   -.421E+00 -.107E+00 0.168E+00   -.144E-01 -.594E-02 0.119E-02
   0.284E+02 0.351E+02 0.466E+01   -.288E+02 -.347E+02 -.415E+01   -.466E+00 0.492E-01 0.179E+00   -.148E-01 0.565E-02 0.127E-02
   0.855E+01 -.104E+01 0.681E+01   -.879E+01 0.105E+01 -.672E+01   -.177E+00 0.581E-02 0.876E-01   -.811E-02 -.117E-03 0.329E-02
   0.110E+01 -.107E+02 0.246E+01   -.114E+01 0.105E+02 -.238E+01   -.179E-01 -.618E-01 0.932E-01   -.475E-03 -.176E-02 0.225E-02
   -.104E+01 0.107E+02 0.248E+01   0.107E+01 -.105E+02 -.241E+01   0.180E-01 0.617E-01 0.934E-01   0.587E-03 0.174E-02 0.224E-02
   -.144E-02 0.420E-02 0.441E+01   0.295E-02 -.478E-02 -.446E+01   0.163E-03 -.829E-04 0.110E+00   0.438E-04 -.203E-04 0.193E-02
   -.286E+02 -.351E+02 0.464E+01   0.290E+02 0.346E+02 -.414E+01   0.464E+00 -.504E-01 0.178E+00   0.147E-01 -.577E-02 0.136E-02
   -.290E+02 0.355E+02 0.391E+01   0.293E+02 -.350E+02 -.340E+01   0.421E+00 0.107E+00 0.169E+00   0.142E-01 0.602E-02 0.120E-02
   -.848E+01 0.102E+01 0.681E+01   0.873E+01 -.104E+01 -.672E+01   0.181E+00 -.895E-02 0.879E-01   0.836E-02 0.114E-03 0.337E-02
   0.145E+03 0.247E+01 0.197E+03   -.144E+03 -.245E+01 -.197E+03   0.740E+00 0.263E-01 0.924E+00   -.151E-01 -.131E-02 0.194E-01
   0.300E+02 0.518E+02 0.276E+02   -.300E+02 -.517E+02 -.277E+02   -.874E-01 0.489E-01 0.343E-01   0.277E-02 -.316E-02 -.256E-02
   0.310E+02 -.523E+02 0.268E+02   -.310E+02 0.522E+02 -.270E+02   -.540E-01 -.227E-01 -.469E-01   0.938E-03 0.384E-02 -.211E-02
   0.118E-01 -.115E-01 0.243E+02   -.814E-02 0.122E-01 -.239E+02   0.228E-03 -.108E-03 0.283E+00   -.460E-04 0.290E-04 0.139E-01
   -.126E+01 0.184E+02 0.719E+01   0.123E+01 -.183E+02 -.718E+01   -.108E-01 0.598E-01 -.606E-01   -.224E-02 -.428E-02 -.324E-02
   0.125E+01 -.183E+02 0.719E+01   -.122E+01 0.183E+02 -.718E+01   0.106E-01 -.599E-01 -.606E-01   0.228E-02 0.426E-02 -.325E-02
   -.145E+03 -.251E+01 0.197E+03   0.144E+03 0.249E+01 -.196E+03   -.740E+00 -.266E-01 0.924E+00   0.151E-01 0.137E-02 0.196E-01
   -.310E+02 0.523E+02 0.268E+02   0.310E+02 -.523E+02 -.270E+02   0.543E-01 0.237E-01 -.471E-01   -.948E-03 -.384E-02 -.222E-02
   -.300E+02 -.518E+02 0.276E+02   0.300E+02 0.517E+02 -.277E+02   0.877E-01 -.493E-01 0.343E-01   -.280E-02 0.313E-02 -.253E-02
   0.186E-02 0.228E-01 -.115E+03   -.381E-03 -.270E-01 0.117E+03   -.147E-02 0.291E-02 -.169E+01   -.801E-04 0.128E-03 -.121E-01
   0.334E+01 0.277E+02 0.842E+02   -.363E+01 -.265E+02 -.912E+02   0.266E+00 -.105E+01 0.599E+01   0.505E-03 0.181E-02 -.230E-02
   -.335E+01 -.276E+02 0.843E+02   0.365E+01 0.264E+02 -.912E+02   -.268E+00 0.105E+01 0.599E+01   -.521E-03 -.207E-02 -.238E-02
   0.426E+02 0.194E+01 0.908E+02   -.431E+02 -.205E+01 -.992E+02   0.554E+00 0.843E-01 0.715E+01   -.187E-02 -.556E-04 -.194E-02
   0.898E+01 0.131E+02 0.888E+02   -.887E+01 -.129E+02 -.956E+02   -.570E-01 -.139E+00 0.594E+01   -.269E-02 -.192E-03 0.291E-02
   0.864E+01 -.133E+02 0.890E+02   -.843E+01 0.130E+02 -.959E+02   -.155E+00 0.235E+00 0.605E+01   -.251E-02 0.997E-03 0.363E-02
   -.426E+02 -.199E+01 0.909E+02   0.431E+02 0.209E+01 -.992E+02   -.552E+00 -.883E-01 0.715E+01   0.194E-02 0.166E-03 -.187E-02
   -.866E+01 0.132E+02 0.890E+02   0.845E+01 -.130E+02 -.959E+02   0.154E+00 -.238E+00 0.605E+01   0.254E-02 -.111E-02 0.366E-02
   -.897E+01 -.131E+02 0.888E+02   0.886E+01 0.129E+02 -.956E+02   0.581E-01 0.140E+00 0.594E+01   0.267E-02 0.152E-03 0.291E-02
   -.414E+00 -.299E+03 -.197E+03   0.880E-01 0.318E+03 0.212E+03   0.319E+00 -.163E+02 -.133E+02   -.107E-03 0.211E-01 0.156E-01
   0.408E+00 0.299E+03 -.197E+03   -.800E-01 -.318E+03 0.212E+03   -.322E+00 0.163E+02 -.133E+02   -.228E-04 -.216E-01 0.161E-01
   -.406E-02 0.162E-01 -.134E+03   0.439E-02 -.168E-01 0.143E+03   -.326E-03 0.132E-02 -.795E+01   -.877E-05 -.171E-03 0.933E-03
   0.517E+02 -.932E+01 -.103E+03   -.525E+02 0.821E+01 0.110E+03   0.573E+00 0.845E+00 -.629E+01   -.108E-01 -.388E-02 -.100E-02
   0.495E+02 0.672E+01 -.101E+03   -.502E+02 -.520E+01 0.108E+03   0.555E+00 -.123E+01 -.600E+01   -.110E-01 0.446E-02 0.732E-03
   0.796E+01 -.223E+01 -.969E+02   -.793E+01 0.238E+01 0.104E+03   -.227E-01 -.101E+00 -.579E+01   -.278E-02 0.111E-02 0.154E-02
   -.494E+02 -.659E+01 -.101E+03   0.501E+02 0.506E+01 0.108E+03   -.548E+00 0.124E+01 -.600E+01   0.110E-01 -.428E-02 0.829E-03
   -.517E+02 0.936E+01 -.103E+03   0.524E+02 -.825E+01 0.110E+03   -.568E+00 -.837E+00 -.629E+01   0.109E-01 0.391E-02 -.981E-03
   -.795E+01 0.226E+01 -.969E+02   0.792E+01 -.241E+01 0.104E+03   0.231E-01 0.105E+00 -.579E+01   0.279E-02 -.120E-02 0.156E-02
   -.125E-01 -.583E-02 0.146E+03   0.119E-01 0.580E-02 -.148E+03   0.130E-02 -.979E-04 0.238E+01   -.612E-04 0.244E-03 0.116E-01
   0.190E+01 0.363E+02 -.761E+02   -.200E+01 -.361E+02 0.831E+02   0.786E-01 -.242E+00 -.610E+01   -.381E-03 -.370E-02 -.125E-01
   -.191E+01 -.363E+02 -.761E+02   0.201E+01 0.360E+02 0.831E+02   -.796E-01 0.245E+00 -.610E+01   0.297E-03 0.361E-02 -.124E-01
   0.378E+02 0.287E+01 -.559E+02   -.365E+02 -.317E+01 0.602E+02   -.114E+01 0.290E+00 -.381E+01   0.960E-03 0.132E-02 -.520E-02
   0.166E+02 0.158E+02 -.963E+02   -.170E+02 -.160E+02 0.104E+03   0.339E+00 0.223E+00 -.645E+01   -.355E-02 0.148E-02 -.136E-02
   0.164E+02 -.153E+02 -.963E+02   -.167E+02 0.154E+02 0.104E+03   0.228E+00 -.118E+00 -.653E+01   -.472E-02 -.198E-02 -.204E-02
   -.378E+02 -.292E+01 -.559E+02   0.365E+02 0.323E+01 0.603E+02   0.114E+01 -.294E+00 -.381E+01   -.789E-03 -.131E-02 -.522E-02
   -.164E+02 0.153E+02 -.963E+02   0.167E+02 -.154E+02 0.104E+03   -.228E+00 0.118E+00 -.653E+01   0.477E-02 0.195E-02 -.207E-02
   -.166E+02 -.158E+02 -.964E+02   0.170E+02 0.160E+02 0.104E+03   -.338E+00 -.224E+00 -.645E+01   0.356E-02 -.146E-02 -.135E-02
   0.250E+03 0.184E+01 0.125E+03   -.268E+03 -.198E+01 -.138E+03   0.157E+02 0.940E-01 0.110E+02   -.133E-01 -.173E-02 -.171E-01
   0.286E+02 0.347E+02 0.986E+02   -.291E+02 -.346E+02 -.106E+03   0.479E+00 -.100E-01 0.636E+01   -.142E-01 -.332E-02 -.374E-02
   0.317E+02 -.373E+02 0.101E+03   -.326E+02 0.372E+02 -.109E+03   0.843E+00 0.149E-01 0.660E+01   -.137E-01 0.306E-02 -.304E-02
   -.369E-01 -.301E-01 0.848E+02   0.441E-01 0.333E-01 -.893E+02   -.811E-02 -.303E-02 0.379E+01   0.149E-03 0.227E-04 -.119E-01
   -.218E+01 0.155E+02 0.104E+03   0.232E+01 -.158E+02 -.112E+03   -.967E-01 0.197E+00 0.654E+01   0.101E-02 0.687E-03 -.369E-02
   0.218E+01 -.155E+02 0.104E+03   -.232E+01 0.158E+02 -.112E+03   0.954E-01 -.197E+00 0.654E+01   -.953E-03 -.708E-03 -.368E-02
   -.250E+03 -.189E+01 0.125E+03   0.268E+03 0.203E+01 -.138E+03   -.157E+02 -.950E-01 0.110E+02   0.134E-01 0.226E-02 -.172E-01
   -.317E+02 0.373E+02 0.101E+03   0.326E+02 -.372E+02 -.109E+03   -.843E+00 -.150E-01 0.660E+01   0.138E-01 -.319E-02 -.309E-02
   -.286E+02 -.347E+02 0.986E+02   0.291E+02 0.346E+02 -.106E+03   -.480E+00 0.109E-01 0.635E+01   0.141E-01 0.325E-02 -.367E-02
   0.363E+02 -.273E+02 0.138E+03   -.368E+02 0.269E+02 -.145E+03   0.496E+00 0.255E+00 0.643E+01   -.442E-03 -.869E-02 -.373E-02
   0.359E+02 0.262E+02 0.138E+03   -.364E+02 -.255E+02 -.145E+03   0.495E+00 -.474E+00 0.646E+01   0.120E-03 0.794E-02 -.433E-02
   0.658E+01 -.205E+01 0.107E+03   -.643E+01 0.219E+01 -.114E+03   -.120E+00 -.100E+00 0.631E+01   -.177E-02 0.841E-03 -.357E-02
   -.353E+00 -.589E+00 0.106E+03   0.395E+00 0.153E+00 -.114E+03   -.352E-01 0.319E+00 0.646E+01   0.365E-03 -.557E-02 -.909E-03
   0.356E+00 0.583E+00 0.106E+03   -.396E+00 -.147E+00 -.114E+03   0.334E-01 -.319E+00 0.646E+01   -.306E-03 0.561E-02 -.891E-03
   -.248E-02 0.355E-02 0.101E+03   0.268E-02 -.368E-02 -.108E+03   -.208E-03 0.351E-03 0.616E+01   0.922E-05 -.315E-04 -.194E-02
   -.359E+02 -.261E+02 0.138E+03   0.364E+02 0.254E+02 -.145E+03   -.497E+00 0.476E+00 0.646E+01   -.169E-03 -.779E-02 -.438E-02
   -.363E+02 0.272E+02 0.138E+03   0.368E+02 -.268E+02 -.145E+03   -.494E+00 -.256E+00 0.643E+01   0.409E-03 0.863E-02 -.380E-02
   -.656E+01 0.202E+01 0.107E+03   0.641E+01 -.215E+01 -.114E+03   0.122E+00 0.990E-01 0.631E+01   0.175E-02 -.943E-03 -.360E-02
   0.262E+02 0.185E+01 -.103E+03   -.267E+02 -.198E+01 0.111E+03   0.401E+00 0.102E+00 -.746E+01   0.124E-02 -.896E-04 -.711E-03
   0.502E+01 0.143E+02 -.950E+02   -.453E+01 -.140E+02 0.102E+03   -.451E+00 -.333E+00 -.622E+01   -.115E-02 -.407E-02 -.707E-04
   0.498E+01 -.143E+02 -.931E+02   -.451E+01 0.140E+02 0.100E+03   -.435E+00 0.404E+00 -.605E+01   -.120E-02 0.452E-02 -.643E-03
   0.903E-02 0.128E-02 -.106E+03   -.928E-02 -.181E-02 0.115E+03   0.267E-03 0.289E-03 -.700E+01   0.198E-04 0.491E-04 0.206E-02
   -.308E+00 0.547E+01 -.969E+02   0.300E+00 -.529E+01 0.104E+03   0.838E-02 -.173E+00 -.616E+01   0.235E-04 0.166E-02 0.474E-03
   0.320E+00 -.545E+01 -.969E+02   -.314E+00 0.528E+01 0.104E+03   -.720E-02 0.174E+00 -.616E+01   -.994E-05 -.169E-02 0.479E-03
   -.263E+02 -.183E+01 -.103E+03   0.267E+02 0.196E+01 0.111E+03   -.402E+00 -.102E+00 -.745E+01   -.127E-02 0.231E-03 -.866E-03
   -.495E+01 0.144E+02 -.931E+02   0.448E+01 -.140E+02 0.100E+03   0.438E+00 -.400E+00 -.605E+01   0.120E-02 -.463E-02 -.647E-03
   -.503E+01 -.143E+02 -.950E+02   0.454E+01 0.140E+02 0.102E+03   0.449E+00 0.333E+00 -.622E+01   0.113E-02 0.405E-02 -.113E-03
   0.450E+02 -.409E+02 -.131E+03   -.464E+02 0.417E+02 0.139E+03   0.121E+01 -.746E+00 -.638E+01   -.142E-01 -.265E-02 0.851E-02
   0.430E+02 0.407E+02 -.131E+03   -.441E+02 -.415E+02 0.138E+03   0.936E+00 0.756E+00 -.646E+01   -.155E-01 0.310E-02 0.854E-02
   0.111E+02 0.223E+00 -.104E+03   -.117E+02 -.259E+00 0.112E+03   0.601E+00 0.297E-01 -.641E+01   -.297E-02 -.268E-03 0.212E-02
   0.232E+01 -.748E+01 -.112E+03   -.247E+01 0.758E+01 0.120E+03   0.113E+00 -.933E-01 -.683E+01   -.644E-03 0.255E-03 0.406E-02
   -.224E+01 0.749E+01 -.112E+03   0.239E+01 -.758E+01 0.120E+03   -.108E+00 0.935E-01 -.683E+01   0.721E-03 -.225E-03 0.407E-02
   0.591E-02 0.246E-02 -.106E+03   -.652E-02 -.257E-02 0.114E+03   0.555E-03 0.125E-03 -.662E+01   0.139E-04 -.208E-04 0.353E-02
   -.431E+02 -.407E+02 -.131E+03   0.442E+02 0.415E+02 0.138E+03   -.942E+00 -.757E+00 -.646E+01   0.154E-01 -.303E-02 0.843E-02
   -.449E+02 0.409E+02 -.131E+03   0.464E+02 -.416E+02 0.139E+03   -.121E+01 0.743E+00 -.639E+01   0.143E-01 0.269E-02 0.862E-02
   -.110E+02 -.208E+00 -.104E+03   0.117E+02 0.242E+00 0.112E+03   -.598E+00 -.278E-01 -.641E+01   0.296E-02 0.188E-03 0.210E-02
   -.222E+01 -.319E+02 0.615E+02   0.237E+01 0.326E+02 -.653E+02   -.120E+00 -.604E+00 0.315E+01   0.117E-03 -.983E-03 0.782E-02
   0.225E+01 0.319E+02 0.615E+02   -.241E+01 -.326E+02 -.653E+02   0.123E+00 0.603E+00 0.315E+01   -.190E-03 0.103E-02 0.797E-02
   -.537E-01 -.458E-02 0.925E+02   0.597E-01 0.467E-02 -.985E+02   -.520E-02 0.501E-04 0.515E+01   -.483E-04 -.351E-04 -.126E-02
   0.237E+02 -.115E+02 0.104E+03   -.245E+02 0.115E+02 -.112E+03   0.592E+00 -.137E-01 0.701E+01   -.632E-02 0.243E-03 0.252E-02
   0.235E+02 0.116E+02 0.107E+03   -.244E+02 -.117E+02 -.115E+03   0.657E+00 0.113E-01 0.724E+01   -.592E-02 -.168E-03 0.220E-02
   0.965E+01 -.330E+00 0.104E+03   -.100E+02 0.323E+00 -.112E+03   0.313E+00 0.748E-02 0.667E+01   -.260E-02 -.192E-04 0.283E-02
   -.235E+02 -.116E+02 0.107E+03   0.244E+02 0.117E+02 -.115E+03   -.653E+00 -.114E-01 0.724E+01   0.594E-02 0.205E-03 0.215E-02
   -.237E+02 0.115E+02 0.104E+03   0.246E+02 -.115E+02 -.112E+03   -.594E+00 0.136E-01 0.701E+01   0.638E-02 -.227E-03 0.255E-02
   -.972E+01 0.330E+00 0.104E+03   0.101E+02 -.323E+00 -.112E+03   -.320E+00 -.791E-02 0.667E+01   0.257E-02 -.275E-04 0.285E-02
 -----------------------------------------------------------------------------------------------
   -.494E-05 -.184E-01 0.142E+02   0.624E-12 -.336E-12 -.739E-12   0.892E-02 0.340E-02 -.275E+01   -.738E-04 -.663E-04 0.860E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00892      5.61505      2.39706        -0.038604     -0.022762     -0.061995
     -0.00896      9.48031      2.39700         0.039139      0.017443     -0.056727
      3.83682      1.89635      2.34594        -0.210091     -0.035349      0.025297
      3.77238      5.67625      2.40189        -0.087094     -0.140027      0.010431
      3.76671      9.42514      2.40169        -0.066176      0.150224      0.020346
      7.48498      1.87723      2.34583         0.209206      0.039017      0.028869
      7.55473      5.67005      2.40166         0.066718     -0.151920      0.021677
      7.54909      9.41895      2.40189         0.085771      0.139441      0.010958
     -0.00443     -0.07235      0.11159         0.016791      0.096343      0.333895
      0.00443      3.84600      0.11141        -0.018934     -0.090501      0.335459
     -0.00001      7.54771      0.02961         0.000341     -0.005034     -0.161569
      3.76206     -0.00547     -0.01479        -0.009820     -0.046974      0.064136
      3.76673      3.78064     -0.02290        -0.013947      0.064151      0.121595
      3.77126      7.54761     -0.00794        -0.021767     -0.015693      0.042348
      7.55474     -0.00687     -0.02296         0.011707     -0.062182      0.123644
      7.55925      3.77940     -0.01492         0.011490      0.048465      0.064442
      7.55016      7.54766     -0.00793         0.021636      0.015229      0.041016
      1.85512     -0.00614      7.19835         0.056578     -0.244237      0.052570
      1.85248      3.77797      7.19904         0.067287      0.241312      0.034838
      1.87669      7.54839      7.18841        -0.075152      0.006897     -0.014837
      5.65977     -0.00436      7.18986        -0.022104     -0.102635      0.023171
      5.66173      3.77815      7.18987         0.017875      0.103311      0.022040
      5.66074      7.54763      7.18802         0.000779     -0.000436     -0.049318
      9.46870     -0.00407      7.19900        -0.060829     -0.243670      0.033727
      9.46636      3.77988      7.19833        -0.059256      0.245315      0.052036
      9.44497      7.54678      7.18844         0.074557     -0.008223     -0.014613
      1.96617      1.89014      4.83462        -0.087069     -0.017231     -0.224874
      1.88171      5.66380      4.79397         0.075331     -0.012145     -0.161384
      1.88097      9.43600      4.78730         0.049000     -0.005825     -0.120628
      5.66064      1.88691      4.81690         0.003121      0.000380      0.178773
      5.66060      5.66181      4.78754        -0.015763      0.005277     -0.002683
      5.66082      9.43345      4.78754         0.016672     -0.005618     -0.002893
      9.35530      1.88364      4.83450         0.083925      0.019419     -0.222247
      9.44046      5.65931      4.78733        -0.049622      0.003525     -0.121938
      9.43972      9.43142      4.79403        -0.075585      0.012798     -0.161057
      0.00006      1.88690      0.28960        -0.000347     -0.000756     -0.375259
     -0.00653      5.69373      0.38253         0.012615      0.006268     -0.112935
      0.00657      9.40155      0.38260        -0.012782     -0.005459     -0.112796
      3.78223      1.88955      0.40962         0.138406     -0.008833     -0.183217
      3.77582      5.65635      0.41769         0.045734      0.027460     -0.014255
      3.77647      9.43898      0.41810         0.036006      0.007476      0.006678
      7.53925      1.88430      0.40968        -0.138048      0.007672     -0.185399
      7.54497      5.65625      0.41811        -0.036133     -0.006596      0.005966
      7.54561      9.43891      0.41768        -0.045568     -0.027329     -0.014005
     -0.02117     -0.06017      1.93475         0.043848     -0.180345     -0.228665
      0.02122      3.83397      1.93477        -0.044569      0.182149     -0.231457
     -0.00001      7.54766      1.94712        -0.000091      0.000754      0.164594
      3.74558      0.02167      2.00142        -0.097007     -0.163984     -0.075774
      3.75108      3.75915      1.99988        -0.097642      0.116364     -0.046936
      3.77480      7.54765      1.98301        -0.000262      0.037604      0.011959
      7.57027      0.01472      1.99989         0.098574     -0.118929     -0.047501
      7.57580      3.75212      2.00144         0.097656      0.164891     -0.076443
      7.54662      7.54759      1.98301         0.000157     -0.036401      0.011656
      0.00003      1.88687      4.48740         0.000822      0.000138      0.433515
      0.00218      5.66086      4.38914        -0.010208     -0.011023      0.008897
     -0.00222      9.43436      4.38917         0.010309      0.011174      0.007805
      3.78458      1.87995      4.37566        -0.005605      0.031441      0.003828
      3.77678      5.65911      4.37853         0.046178      0.025435      0.046305
      3.77639      9.43536      4.37812         0.017906     -0.015040      0.026732
      7.53679      1.89392      4.37571         0.006721     -0.032134      0.004373
      7.54505      5.65988      4.37812        -0.018211      0.014792      0.026819
      7.54467      9.43615      4.37852        -0.046319     -0.025443      0.046526
      1.87802      1.90104      2.76845         0.089186     -0.042893     -0.091079
      1.90096      5.65922      2.81116        -0.005599      0.074757      0.060582
      1.89572      9.44127      2.80960         0.009279     -0.055558      0.064524
      5.66083      1.88691      2.82589        -0.002095     -0.000292     -0.155316
      5.66065      5.65504      2.80518         0.034333     -0.043524     -0.004574
      5.66081      9.44021      2.80519        -0.034964      0.043784     -0.004623
      9.44330      1.87270      2.76866        -0.086099      0.042757     -0.093673
      9.42573      5.65406      2.80961        -0.010490      0.055669      0.064611
      9.42041      9.43607      2.81115         0.007454     -0.074076      0.059602
      1.89186      0.00964      5.18342         0.063929     -0.131980      0.137084
      1.89293      3.76591      5.18376         0.075552      0.101123      0.133355
      1.88980      7.54792      5.19987         0.011786      0.023973      0.075702
      5.66259      0.00552      5.19932         0.001323     -0.080085      0.070955
      5.65883      3.76831      5.19933        -0.001674      0.079858      0.071096
      5.66072      7.54763      5.20192        -0.000066      0.000255      0.003096
      9.42849      0.00800      5.18376        -0.075773     -0.103521      0.133305
      9.42955      3.76409      5.18338        -0.063383      0.133733      0.137745
      9.43163      7.54729      5.19984        -0.011665     -0.022893      0.075865
      1.87360      1.88814      6.75492         0.036340     -0.018297      0.192310
      1.88839      5.65704      6.76808        -0.023079     -0.088864      0.101115
      1.88812      9.43828      6.76797        -0.025146      0.109447      0.087537
      5.66072      1.88691      6.76998         0.000039     -0.000144      0.072280
      5.66074      5.65968      6.77054         0.001551     -0.023631      0.035946
      5.66070      9.43558      6.77054        -0.001492      0.023776      0.035892
      9.44783      1.88571      6.75489        -0.036460      0.017733      0.193597
      9.43332      5.65696      6.76796         0.025335     -0.109717      0.087736
      9.43305      9.43821      6.76805         0.022701      0.089127      0.100827
      1.89184     -0.00349      9.16904        -0.072003     -0.086613     -0.106648
      1.89296      3.77818      9.16847        -0.085335      0.096140     -0.117257
      1.89488      7.54596      9.16372         0.015293     -0.001718     -0.051858
      5.66060      0.00071      9.16953        -0.024937     -0.011410     -0.005229
      5.66088      3.77311      9.16953         0.024241      0.011410     -0.005049
      5.66072      7.54763      9.16648         0.000010      0.000024      0.003394
      9.42839     -0.00437      9.16845         0.087029     -0.096296     -0.115965
      9.42963      3.77735      9.16907         0.071372      0.086230     -0.108591
      9.42656      7.54932      9.16373        -0.015223      0.002181     -0.051863
     -0.00113      0.01932      7.58756         0.019293      0.020461     -0.120291
      0.00109      3.75450      7.58750        -0.019664     -0.020619     -0.120370
      0.00001      7.54763      7.58498        -0.000014      0.000127     -0.119565
      3.77579      0.00386      7.59875        -0.136669      0.048239     -0.007694
      3.77581      3.77021      7.59869        -0.116205     -0.045177     -0.021369
      3.77600      7.54765      7.59850        -0.021307      0.001923     -0.016335
      7.54562      0.00360      7.59867         0.116352      0.045221     -0.022043
      7.54566      3.76997      7.59875         0.137224     -0.048167     -0.008286
      7.54543      7.54761      7.59850         0.021470     -0.001902     -0.015997
 -----------------------------------------------------------------------------------
    total drift:                                0.003608     -0.001513     -0.234016


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.86402460 eV

  energy  without entropy=    -1172.86402460  energy(sigma->0) =    -1172.86402460
 
 d Force = 0.3872176E-03[ 0.108E-03, 0.666E-03]  d Energy = 0.3995264E-03-0.123E-04
 d Force =-0.8044784E-01[-0.873E-01,-0.736E-01]  d Ewald  =-0.8044585E-01-0.199E-05


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


    POTLOK:  cpu time    2.7655: real time    2.7660


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0494
    FEWALD:  cpu time    0.0035: real time    0.0035

 real space projection operators:
  total allocation   :      26212.41 KBytes
  max/ min on nodes  :       2191.59       2173.44

    ORTHCH:  cpu time    0.3307: real time    0.3309
     LOOP+:  cpu time  375.5921: real time  382.2464


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


    POTLOK:  cpu time    0.3171: real time    0.3224
    SETDIJ:  cpu time    2.4403: real time    2.4412
     EDDAV:  cpu time   58.6801: real time   59.3119
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1213
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.5610: real time   62.1990

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1859819E-01  (-0.1986498E+00)
 number of electron     851.9999731 magnetization       3.9999998
 augmentation part      163.9737739 magnetization       0.8714525

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.49317090
  -exchange      EXHF   =      2657.53309973
  -V(xc)+E(xc)   XCENC  =      3212.33624191
  PAW double counting   =    103346.46638065  -102395.16775689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.08824227
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.84542955 eV

  energy without entropy =    -1172.84542955  energy(sigma->0) =    -1172.84542955
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3189: real time    0.3192
    SETDIJ:  cpu time    2.4777: real time    2.4782
     EDDAV:  cpu time   57.7119: real time   59.3444
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1204: real time    0.1215
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   60.6313: real time   62.2658

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4373999E-01  (-0.2248936E-01)
 number of electron     851.9999730 magnetization       3.9999999
 augmentation part      163.9734348 magnetization       0.8716908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.42650584
  -exchange      EXHF   =      2657.53057801
  -V(xc)+E(xc)   XCENC  =      3212.32960919
  PAW double counting   =    103345.72570363  -102394.43601694
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.18055579
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.88916954 eV

  energy without entropy =    -1172.88916954  energy(sigma->0) =    -1172.88916954
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3162: real time    0.3204
    SETDIJ:  cpu time    2.4251: real time    2.4397
     EDDAV:  cpu time   59.3408: real time   60.8662
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1174: real time    0.1194
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2019: real time   63.7480

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.2951539E-02  (-0.2368597E-02)
 number of electron     851.9999729 magnetization       3.9999998
 augmentation part      163.9734418 magnetization       0.8713108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.46745831
  -exchange      EXHF   =      2657.53358911
  -V(xc)+E(xc)   XCENC  =      3212.32898219
  PAW double counting   =    103344.44968421  -102393.15326409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.15167241
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89212108 eV

  energy without entropy =    -1172.89212108  energy(sigma->0) =    -1172.89212108
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3154: real time    0.3196
    SETDIJ:  cpu time    2.4421: real time    2.4586
     EDDAV:  cpu time   57.9304: real time   59.2477
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1153: real time    0.1164
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.8056: real time   62.1449

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.1422448E-03  (-0.2382009E-03)
 number of electron     851.9999729 magnetization       3.9999999
 augmentation part      163.9732666 magnetization       0.8711362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.49332732
  -exchange      EXHF   =      2657.53099587
  -V(xc)+E(xc)   XCENC  =      3212.32810026
  PAW double counting   =    103343.73126635  -102392.43172786
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.12530435
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89197884 eV

  energy without entropy =    -1172.89197884  energy(sigma->0) =    -1172.89197884
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3187: real time    0.3199
    SETDIJ:  cpu time    2.4434: real time    2.4439
     EDDAV:  cpu time   61.3251: real time   62.0320
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1270: real time    0.1275
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   64.2165: real time   64.9255

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3574752E-04  (-0.3941666E-04)
 number of electron     851.9999728 magnetization       3.9999999
 augmentation part      163.9735808 magnetization       0.8714729

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.50066084
  -exchange      EXHF   =      2657.52924365
  -V(xc)+E(xc)   XCENC  =      3212.32783167
  PAW double counting   =    103343.36615410  -102392.06300918
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.11952070
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89194309 eV

  energy without entropy =    -1172.89194309  energy(sigma->0) =    -1172.89194309
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3232
    SETDIJ:  cpu time    2.4380: real time    2.4443
     EDDAV:  cpu time   59.1705: real time   60.0105
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1227
    MIXING:  cpu time    0.0031: real time    0.0032
    --------------------------------------------
      LOOP:  cpu time   62.0557: real time   62.9049

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.3848851E-05  (-0.1146960E-04)
 number of electron     851.9999728 magnetization       3.9999999
 augmentation part      163.9736955 magnetization       0.8715506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.50083679
  -exchange      EXHF   =      2657.52956387
  -V(xc)+E(xc)   XCENC  =      3212.32779662
  PAW double counting   =    103343.10071988  -102391.79852207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.11867896
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89193924 eV

  energy without entropy =    -1172.89193924  energy(sigma->0) =    -1172.89193924
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     12(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3244
    SETDIJ:  cpu time    2.4289: real time    2.4449
     EDDAV:  cpu time   57.8229: real time   58.3536
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.5747: real time   61.1237

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.1362758E-05  (-0.2610515E-05)
 number of electron     851.9999728 magnetization       3.9999999
 augmentation part      163.9736955 magnetization       0.8715506

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57932.24910467
  -Hartree energ DENC   =    -26047.50119467
  -exchange      EXHF   =      2657.52943219
  -V(xc)+E(xc)   XCENC  =      3212.32776058
  PAW double counting   =    103342.89673547  -102391.59624540
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.11644427
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89193788 eV

  energy without entropy =    -1172.89193788  energy(sigma->0) =    -1172.89193788
  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 -72.1535       2 -72.1538       3 -72.4236       4 -72.5066       5 -72.5172
       6 -72.4231       7 -72.5170       8 -72.5066       9 -72.1100      10 -72.1100
      11 -72.2672      12 -72.5230      13 -72.5183      14 -72.5257      15 -72.5181
      16 -72.5229      17 -72.5258      18 -72.5440      19 -72.5396      20 -72.5335
      21 -72.5362      22 -72.5364      23 -72.5200      24 -72.5396      25 -72.5441
      26 -72.5335      27 -72.5517      28 -72.4985      29 -72.5036      30 -72.5705
      31 -72.5148      32 -72.5147      33 -72.5513      34 -72.5035      35 -72.4986
      36 -64.9770      37 -64.1743      38 -64.1751      39 -64.2679      40 -64.1957
      41 -64.1988      42 -64.2673      43 -64.1992      44 -64.1957      45 -63.8171
      46 -63.8158      47 -63.7779      48 -64.2395      49 -64.2544      50 -64.2290
      51 -64.2551      52 -64.2385      53 -64.2290      54 -65.1790      55 -64.1424
      56 -64.1425      57 -64.3684      58 -64.1703      59 -64.1734      60 -64.3676
      61 -64.1732      62 -64.1703      63 -65.1348      64 -64.1445      65 -64.1420
      66 -64.4601      67 -64.1771      68 -64.1771      69 -65.1361      70 -64.1419
      71 -64.1447      72 -64.1826      73 -64.1897      74 -64.1641      75 -64.2103
      76 -64.2104      77 -64.1832      78 -64.1898      79 -64.1824      80 -64.1642
      81 -64.4117      82 -64.2268      83 -64.2222      84 -64.2842      85 -64.2056
      86 -64.2056      87 -64.4117      88 -64.2224      89 -64.2267      90 -64.1412
      91 -64.1521      92 -64.1575      93 -64.1718      94 -64.1723      95 -64.1781
      96 -64.1520      97 -64.1409      98 -64.1577      99 -64.1353     100 -64.1365
     101 -64.1136     102 -64.1821     103 -64.1901     104 -64.1798     105 -64.1908
     106 -64.1828     107 -64.1794
 
 
 
 E-fermi :   2.3996     XC(G=0):  -8.7465     alpha+bet :-12.3988

 Fermi energy:         2.3996383742

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5427      1.00000
      2     -58.5164      1.00000
      3     -58.5148      1.00000
      4     -58.5087      1.00000
      5     -58.5070      1.00000
      6     -58.5035      1.00000
      7     -58.5011      1.00000
      8     -58.5002      1.00000
      9     -58.5000      1.00000
     10     -58.4934      1.00000
     11     -58.4918      1.00000
     12     -58.4893      1.00000
     13     -58.4870      1.00000
     14     -58.4832      1.00000
     15     -58.4831      1.00000
     16     -58.4799      1.00000
     17     -58.4785      1.00000
     18     -58.4781      1.00000
     19     -58.4752      1.00000
     20     -58.4730      1.00000
     21     -58.4695      1.00000
     22     -58.4686      1.00000
     23     -58.4625      1.00000
     24     -58.4595      1.00000
     25     -58.4543      1.00000
     26     -58.4541      1.00000
     27     -58.4492      1.00000
     28     -58.4486      1.00000
     29     -58.3862      1.00000
     30     -58.3848      1.00000
     31     -58.2475      1.00000
     32     -58.1392      1.00000
     33     -58.1387      1.00000
     34     -58.0828      1.00000
     35     -58.0821      1.00000
     36     -33.3480      1.00000
     37     -33.3252      1.00000
     38     -33.3242      1.00000
     39     -33.3191      1.00000
     40     -33.3139      1.00000
     41     -33.3092      1.00000
     42     -33.3028      1.00000
     43     -33.2926      1.00000
     44     -33.2876      1.00000
     45     -33.2664      1.00000
     46     -33.2662      1.00000
     47     -33.2593      1.00000
     48     -33.2561      1.00000
     49     -33.2447      1.00000
     50     -33.2429      1.00000
     51     -33.2418      1.00000
     52     -33.2405      1.00000
     53     -33.2374      1.00000
     54     -33.2171      1.00000
     55     -33.2119      1.00000
     56     -33.2075      1.00000
     57     -33.2052      1.00000
     58     -33.2043      1.00000
     59     -33.1910      1.00000
     60     -33.1858      1.00000
     61     -33.1830      1.00000
     62     -33.1734      1.00000
     63     -33.1513      1.00000
     64     -33.1493      1.00000
     65     -33.1376      1.00000
     66     -33.1337      1.00000
     67     -33.1303      1.00000
     68     -33.1300      1.00000
     69     -33.1257      1.00000
     70     -33.1217      1.00000
     71     -33.1198      1.00000
     72     -33.1136      1.00000
     73     -33.1092      1.00000
     74     -33.1089      1.00000
     75     -33.1084      1.00000
     76     -33.1019      1.00000
     77     -33.1005      1.00000
     78     -33.1000      1.00000
     79     -33.0964      1.00000
     80     -33.0958      1.00000
     81     -33.0958      1.00000
     82     -33.0947      1.00000
     83     -33.0898      1.00000
     84     -33.0881      1.00000
     85     -33.0862      1.00000
     86     -33.0782      1.00000
     87     -33.0752      1.00000
     88     -33.0746      1.00000
     89     -33.0541      1.00000
     90     -33.0526      1.00000
     91     -33.0499      1.00000
     92     -33.0474      1.00000
     93     -33.0466      1.00000
     94     -33.0442      1.00000
     95     -33.0402      1.00000
     96     -33.0370      1.00000
     97     -33.0326      1.00000
     98     -33.0286      1.00000
     99     -33.0255      1.00000
    100     -33.0093      1.00000
    101     -33.0091      1.00000
    102     -33.0016      1.00000
    103     -32.9993      1.00000
    104     -32.9896      1.00000
    105     -32.9889      1.00000
    106     -32.9845      1.00000
    107     -32.9784      1.00000
    108     -32.9778      1.00000
    109     -32.9725      1.00000
    110     -32.9720      1.00000
    111     -32.9642      1.00000
    112     -32.9630      1.00000
    113     -32.9591      1.00000
    114     -32.9559      1.00000
    115     -32.9489      1.00000
    116     -32.9488      1.00000
    117     -32.9465      1.00000
    118     -32.9464      1.00000
    119     -32.9408      1.00000
    120     -32.9396      1.00000
    121     -32.9349      1.00000
    122     -32.9115      1.00000
    123     -32.9114      1.00000
    124     -32.9049      1.00000
    125     -32.9043      1.00000
    126     -32.9022      1.00000
    127     -32.8996      1.00000
    128     -32.8965      1.00000
    129     -32.8934      1.00000
    130     -32.8173      1.00000
    131     -32.7539      1.00000
    132     -32.7528      1.00000
    133     -32.7482      1.00000
    134     -32.7192      1.00000
    135     -32.6751      1.00000
    136     -32.6609      1.00000
    137     -32.6570      1.00000
    138     -32.6548      1.00000
    139     -32.6029      1.00000
    140     -32.5931      1.00000
    141     -17.4452      1.00000
    142     -17.1253      1.00000
    143     -17.0964      1.00000
    144     -16.9806      1.00000
    145     -16.8714      1.00000
    146     -16.8009      1.00000
    147     -16.7568      1.00000
    148     -16.7420      1.00000
    149     -16.6884      1.00000
    150     -16.6219      1.00000
    151     -16.6165      1.00000
    152     -16.5688      1.00000
    153     -16.5447      1.00000
    154     -16.4352      1.00000
    155     -16.3085      1.00000
    156     -16.3015      1.00000
    157     -16.2663      1.00000
    158     -16.2534      1.00000
    159     -16.1072      1.00000
    160     -16.1004      1.00000
    161     -16.0516      1.00000
    162     -16.0321      1.00000
    163     -16.0120      1.00000
    164     -15.9829      1.00000
    165     -15.9763      1.00000
    166     -15.9743      1.00000
    167     -15.9683      1.00000
    168     -15.9635      1.00000
    169     -15.9473      1.00000
    170     -15.9358      1.00000
    171     -15.9163      1.00000
    172     -15.9155      1.00000
    173     -15.9060      1.00000
    174     -15.9005      1.00000
    175     -15.8969      1.00000
    176     -15.8858      1.00000
    177     -15.8780      1.00000
    178     -15.8778      1.00000
    179     -15.8521      1.00000
    180     -15.8337      1.00000
    181     -15.8310      1.00000
    182     -15.7696      1.00000
    183     -15.7637      1.00000
    184     -15.7201      1.00000
    185     -15.6895      1.00000
    186     -15.6761      1.00000
    187     -15.6753      1.00000
    188     -15.6623      1.00000
    189     -15.6372      1.00000
    190     -15.6323      1.00000
    191     -15.6290      1.00000
    192     -15.5992      1.00000
    193     -15.5935      1.00000
    194     -15.5915      1.00000
    195     -15.5699      1.00000
    196     -15.5557      1.00000
    197     -15.5446      1.00000
    198     -15.5419      1.00000
    199     -15.5402      1.00000
    200     -15.5278      1.00000
    201     -15.5056      1.00000
    202     -15.4951      1.00000
    203     -15.4893      1.00000
    204     -15.4834      1.00000
    205     -15.4807      1.00000
    206     -15.4392      1.00000
    207     -15.4080      1.00000
    208     -15.3990      1.00000
    209     -15.3776      1.00000
    210     -15.3555      1.00000
    211     -15.0935      1.00000
    212     -14.9937      1.00000
    213      -3.0807      1.00000
    214      -3.0688      1.00000
    215      -3.0628      1.00000
    216      -3.0437      1.00000
    217      -3.0329      1.00000
    218      -3.0163      1.00000
    219      -3.0088      1.00000
    220      -2.9968      1.00000
    221      -2.9910      1.00000
    222      -2.9695      1.00000
    223      -2.9635      1.00000
    224      -2.9593      1.00000
    225      -2.9479      1.00000
    226      -2.9304      1.00000
    227      -2.9297      1.00000
    228      -2.9206      1.00000
    229      -2.8759      1.00000
    230      -2.8647      1.00000
    231      -2.8349      1.00000
    232      -2.8266      1.00000
    233      -2.7380      1.00000
    234      -2.7278      1.00000
    235      -2.6376      1.00000
    236      -2.6228      1.00000
    237      -2.5160      1.00000
    238      -2.4835      1.00000
    239      -2.4686      1.00000
    240      -2.4010      1.00000
    241      -2.3550      1.00000
    242      -2.2974      1.00000
    243      -2.2627      1.00000
    244      -2.2620      1.00000
    245      -2.2008      1.00000
    246      -2.0701      1.00000
    247      -2.0547      1.00000
    248      -2.0457      1.00000
    249      -2.0264      1.00000
    250      -1.9895      1.00000
    251      -1.9783      1.00000
    252      -1.9680      1.00000
    253      -1.9650      1.00000
    254      -1.9553      1.00000
    255      -1.9489      1.00000
    256      -1.9242      1.00000
    257      -1.9228      1.00000
    258      -1.9148      1.00000
    259      -1.9025      1.00000
    260      -1.9016      1.00000
    261      -1.8906      1.00000
    262      -1.8862      1.00000
    263      -1.8791      1.00000
    264      -1.8509      1.00000
    265      -1.8402      1.00000
    266      -1.8104      1.00000
    267      -1.8027      1.00000
    268      -1.7960      1.00000
    269      -1.7855      1.00000
    270      -1.7667      1.00000
    271      -1.7294      1.00000
    272      -1.7188      1.00000
    273      -1.6622      1.00000
    274      -1.6581      1.00000
    275      -1.6196      1.00000
    276      -1.5313      1.00000
    277      -1.4833      1.00000
    278      -1.4667      1.00000
    279      -1.4520      1.00000
    280      -1.4493      1.00000
    281      -1.4485      1.00000
    282      -1.4282      1.00000
    283      -1.4159      1.00000
    284      -1.3952      1.00000
    285      -1.3522      1.00000
    286      -1.3358      1.00000
    287      -1.3267      1.00000
    288      -1.2835      1.00000
    289      -1.2796      1.00000
    290      -1.2508      1.00000
    291      -1.2450      1.00000
    292      -1.2395      1.00000
    293      -1.2210      1.00000
    294      -1.2174      1.00000
    295      -1.2052      1.00000
    296      -1.2006      1.00000
    297      -1.1852      1.00000
    298      -1.1826      1.00000
    299      -1.1805      1.00000
    300      -1.1615      1.00000
    301      -1.1489      1.00000
    302      -1.1429      1.00000
    303      -1.1248      1.00000
    304      -1.1165      1.00000
    305      -1.1099      1.00000
    306      -1.1052      1.00000
    307      -1.0950      1.00000
    308      -1.0776      1.00000
    309      -1.0695      1.00000
    310      -1.0504      1.00000
    311      -1.0500      1.00000
    312      -1.0454      1.00000
    313      -1.0390      1.00000
    314      -1.0323      1.00000
    315      -1.0211      1.00000
    316      -1.0099      1.00000
    317      -1.0037      1.00000
    318      -0.9803      1.00000
    319      -0.9097      1.00000
    320      -0.8462      1.00000
    321      -0.8435      1.00000
    322      -0.8203      1.00000
    323      -0.8170      1.00000
    324      -0.7475      1.00000
    325      -0.7361      1.00000
    326      -0.7293      1.00000
    327      -0.5451      1.00000
    328      -0.4962      1.00000
    329      -0.4883      1.00000
    330      -0.3765      1.00000
    331      -0.3131      1.00000
    332      -0.2679      1.00000
    333      -0.2395      1.00000
    334      -0.2031      1.00000
    335      -0.1905      1.00000
    336      -0.1596      1.00000
    337      -0.1588      1.00000
    338      -0.1418      1.00000
    339      -0.1288      1.00000
    340      -0.1263      1.00000
    341      -0.1117      1.00000
    342      -0.1113      1.00000
    343      -0.1030      1.00000
    344      -0.0834      1.00000
    345      -0.0742      1.00000
    346      -0.0419      1.00000
    347      -0.0001      1.00000
    348       0.0135      1.00000
    349       0.0400      1.00000
    350       0.1228      1.00000
    351       0.2057      1.00000
    352       0.3239      1.00000
    353       0.3300      1.00000
    354       0.3756      1.00000
    355       0.3853      1.00000
    356       0.4085      1.00000
    357       0.4138      1.00000
    358       0.4339      1.00000
    359       0.4492      1.00000
    360       0.4554      1.00000
    361       0.4591      1.00000
    362       0.4705      1.00000
    363       0.5036      1.00000
    364       0.5174      1.00000
    365       0.5205      1.00000
    366       0.5377      1.00000
    367       0.5546      1.00000
    368       0.5840      1.00000
    369       0.5991      1.00000
    370       0.6445      1.00000
    371       0.6505      1.00000
    372       0.6913      1.00000
    373       0.7033      1.00000
    374       0.7388      1.00000
    375       0.7428      1.00000
    376       0.7920      1.00000
    377       0.8704      1.00000
    378       0.8885      1.00000
    379       0.9649      1.00000
    380       1.0103      1.00000
    381       1.0833      1.00000
    382       1.0895      1.00000
    383       1.1012      1.00000
    384       1.1517      1.00000
    385       1.1689      1.00000
    386       1.1841      1.00000
    387       1.1859      1.00000
    388       1.2377      1.00000
    389       1.2411      1.00000
    390       1.2514      1.00000
    391       1.2522      1.00000
    392       1.2743      1.00000
    393       1.2755      1.00000
    394       1.2875      1.00000
    395       1.2955      1.00000
    396       1.3064      1.00000
    397       1.3172      1.00000
    398       1.3320      1.00000
    399       1.3469      1.00000
    400       1.3718      1.00000
    401       1.3802      1.00000
    402       1.4062      1.00000
    403       1.4101      1.00000
    404       1.4247      1.00000
    405       1.4431      1.00000
    406       1.4497      1.00000
    407       1.4641      1.00000
    408       1.4737      1.00000
    409       1.5006      1.00000
    410       1.5010      1.00000
    411       1.6159      1.00000
    412       1.6462      1.00000
    413       1.6746      1.00000
    414       1.6937      1.00000
    415       1.7945      1.00000
    416       1.8290      1.00000
    417       1.8548      1.00000
    418       1.8754      1.00000
    419       1.8945      1.00000
    420       1.9030      1.00000
    421       1.9195      1.00000
    422       1.9441      1.00000
    423       2.0080      1.00000
    424       2.0157      1.00000
    425       2.0428      1.00000
    426       2.0458      1.00000
    427       2.0461      1.00000
    428       2.0621      1.00000
    429       5.9008      0.00000
    430       6.2795      0.00000
    431       6.3416      0.00000
    432       6.7260      0.00000
    433       6.8149      0.00000
    434       6.8386      0.00000
    435       6.8401      0.00000
    436       6.8906      0.00000
    437       6.8913      0.00000
    438       6.8936      0.00000
    439       6.9082      0.00000
    440       6.9190      0.00000
    441       6.9974      0.00000
    442       7.0069      0.00000
    443       7.0289      0.00000
    444       7.0353      0.00000
    445       7.0488      0.00000
    446       7.0507      0.00000
    447       7.0649      0.00000
    448       7.0884      0.00000
    449       7.0911      0.00000
    450       7.1115      0.00000
    451       7.1217      0.00000
    452       7.1281      0.00000
    453       7.1550      0.00000
    454       7.1579      0.00000
    455       7.1861      0.00000
    456       7.1915      0.00000
    457       7.2230      0.00000
    458       7.2254      0.00000
    459       7.2410      0.00000
    460       7.2415      0.00000
    461       7.2484      0.00000
    462       7.2712      0.00000
    463       7.3013      0.00000
    464       7.3161      0.00000
    465       7.3334      0.00000
    466       7.3421      0.00000
    467       7.3425      0.00000
    468       7.3645      0.00000
    469       7.3668      0.00000
    470       7.4025      0.00000
    471       7.4354      0.00000
    472       7.4406      0.00000
    473       7.4414      0.00000
    474       7.4455      0.00000
    475       7.4643      0.00000
    476       7.4646      0.00000
    477       7.4670      0.00000
    478       7.4753      0.00000
    479       7.4857      0.00000
    480       7.4961      0.00000
    481       7.4991      0.00000
    482       7.5134      0.00000
    483       7.5146      0.00000
    484       7.5277      0.00000
    485       7.5482      0.00000
    486       7.5652      0.00000
    487       7.6112      0.00000
    488       7.6307      0.00000
    489       7.6752      0.00000
    490       7.6776      0.00000
    491       7.7190      0.00000
    492       7.7299      0.00000
    493       7.7679      0.00000
    494       7.7804      0.00000
    495       7.8016      0.00000
    496       7.8254      0.00000
    497       7.8382      0.00000
    498       7.8485      0.00000
    499       7.8613      0.00000
    500       7.9045      0.00000
    501       7.9218      0.00000
    502       7.9428      0.00000
    503       7.9643      0.00000
    504       7.9696      0.00000
    505       7.9948      0.00000
    506       8.0459      0.00000
    507       8.0668      0.00000
    508       8.1330      0.00000
    509       8.1915      0.00000
    510       8.2076      0.00000
    511       8.2455      0.00000
    512       8.2680      0.00000
    513       8.3177      0.00000
    514       8.3215      0.00000
    515       8.3603      0.00000
    516       8.3633      0.00000
    517       8.3910      0.00000
    518       8.4057      0.00000
    519       8.4058      0.00000
    520       8.4220      0.00000
    521       8.4305      0.00000
    522       8.4391      0.00000
    523       8.4617      0.00000
    524       8.4681      0.00000
    525       8.4831      0.00000
    526       8.5335      0.00000
    527       8.5344      0.00000
    528       8.5842      0.00000
    529       8.6357      0.00000
    530       8.6457      0.00000
    531       8.6792      0.00000
    532       8.7386      0.00000
    533       8.7507      0.00000
    534       8.7634      0.00000
    535       8.8585      0.00000
    536       8.9179      0.00000
    537       9.0553      0.00000
    538       9.0714      0.00000
    539       9.1099      0.00000
    540       9.1253      0.00000
    541       9.1337      0.00000
    542       9.1885      0.00000
    543       9.2079      0.00000
    544       9.2445      0.00000
    545       9.2508      0.00000
    546       9.5705      0.00000
    547       9.6426      0.00000
    548       9.7103      0.00000
    549       9.7278      0.00000
    550       9.7423      0.00000
    551       9.7504      0.00000
    552       9.7510      0.00000
    553       9.8020      0.00000
    554       9.8051      0.00000
    555       9.8124      0.00000
    556       9.8220      0.00000
    557       9.8729      0.00000
    558       9.8853      0.00000
    559       9.9445      0.00000
    560       9.9680      0.00000
    561       9.9836      0.00000
    562      10.0002      0.00000
    563      10.0394      0.00000
    564      10.0427      0.00000
    565      10.0523      0.00000
    566      10.0654      0.00000
    567      10.0977      0.00000
    568      10.1088      0.00000
 Fermi energy:         2.3996383742

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5539      1.00000
      2     -58.5530      1.00000
      3     -58.5445      1.00000
      4     -58.5112      1.00000
      5     -58.5106      1.00000
      6     -58.5058      1.00000
      7     -58.5056      1.00000
      8     -58.5031      1.00000
      9     -58.5014      1.00000
     10     -58.5004      1.00000
     11     -58.4985      1.00000
     12     -58.4910      1.00000
     13     -58.4888      1.00000
     14     -58.4849      1.00000
     15     -58.4843      1.00000
     16     -58.4812      1.00000
     17     -58.4803      1.00000
     18     -58.4793      1.00000
     19     -58.4767      1.00000
     20     -58.4745      1.00000
     21     -58.4710      1.00000
     22     -58.4700      1.00000
     23     -58.4637      1.00000
     24     -58.4605      1.00000
     25     -58.4557      1.00000
     26     -58.4555      1.00000
     27     -58.4507      1.00000
     28     -58.4500      1.00000
     29     -58.4275      1.00000
     30     -58.4264      1.00000
     31     -58.2487      1.00000
     32     -58.1411      1.00000
     33     -58.1407      1.00000
     34     -58.1086      1.00000
     35     -58.1081      1.00000
     36     -33.3564      1.00000
     37     -33.3418      1.00000
     38     -33.3283      1.00000
     39     -33.3267      1.00000
     40     -33.3255      1.00000
     41     -33.3158      1.00000
     42     -33.3137      1.00000
     43     -33.2982      1.00000
     44     -33.2886      1.00000
     45     -33.2713      1.00000
     46     -33.2691      1.00000
     47     -33.2689      1.00000
     48     -33.2635      1.00000
     49     -33.2521      1.00000
     50     -33.2502      1.00000
     51     -33.2494      1.00000
     52     -33.2475      1.00000
     53     -33.2396      1.00000
     54     -33.2250      1.00000
     55     -33.2178      1.00000
     56     -33.2166      1.00000
     57     -33.2088      1.00000
     58     -33.2086      1.00000
     59     -33.1950      1.00000
     60     -33.1916      1.00000
     61     -33.1899      1.00000
     62     -33.1805      1.00000
     63     -33.1720      1.00000
     64     -33.1547      1.00000
     65     -33.1445      1.00000
     66     -33.1421      1.00000
     67     -33.1391      1.00000
     68     -33.1373      1.00000
     69     -33.1312      1.00000
     70     -33.1306      1.00000
     71     -33.1253      1.00000
     72     -33.1250      1.00000
     73     -33.1204      1.00000
     74     -33.1158      1.00000
     75     -33.1147      1.00000
     76     -33.1110      1.00000
     77     -33.1064      1.00000
     78     -33.1043      1.00000
     79     -33.1021      1.00000
     80     -33.1020      1.00000
     81     -33.0982      1.00000
     82     -33.0971      1.00000
     83     -33.0962      1.00000
     84     -33.0958      1.00000
     85     -33.0920      1.00000
     86     -33.0822      1.00000
     87     -33.0821      1.00000
     88     -33.0815      1.00000
     89     -33.0638      1.00000
     90     -33.0611      1.00000
     91     -33.0598      1.00000
     92     -33.0589      1.00000
     93     -33.0547      1.00000
     94     -33.0525      1.00000
     95     -33.0518      1.00000
     96     -33.0459      1.00000
     97     -33.0419      1.00000
     98     -33.0352      1.00000
     99     -33.0297      1.00000
    100     -33.0211      1.00000
    101     -33.0110      1.00000
    102     -33.0075      1.00000
    103     -33.0062      1.00000
    104     -32.9971      1.00000
    105     -32.9955      1.00000
    106     -32.9952      1.00000
    107     -32.9913      1.00000
    108     -32.9811      1.00000
    109     -32.9802      1.00000
    110     -32.9797      1.00000
    111     -32.9782      1.00000
    112     -32.9686      1.00000
    113     -32.9661      1.00000
    114     -32.9641      1.00000
    115     -32.9609      1.00000
    116     -32.9582      1.00000
    117     -32.9576      1.00000
    118     -32.9567      1.00000
    119     -32.9530      1.00000
    120     -32.9416      1.00000
    121     -32.9386      1.00000
    122     -32.9179      1.00000
    123     -32.9152      1.00000
    124     -32.9124      1.00000
    125     -32.9112      1.00000
    126     -32.9091      1.00000
    127     -32.9063      1.00000
    128     -32.9041      1.00000
    129     -32.9001      1.00000
    130     -32.8186      1.00000
    131     -32.7766      1.00000
    132     -32.7531      1.00000
    133     -32.7521      1.00000
    134     -32.7510      1.00000
    135     -32.6819      1.00000
    136     -32.6804      1.00000
    137     -32.6781      1.00000
    138     -32.6623      1.00000
    139     -32.6135      1.00000
    140     -32.6031      1.00000
    141     -17.2039      1.00000
    142     -16.8372      1.00000
    143     -16.8371      1.00000
    144     -16.7904      1.00000
    145     -16.7574      1.00000
    146     -16.6172      1.00000
    147     -16.5973      1.00000
    148     -16.5755      1.00000
    149     -16.5500      1.00000
    150     -16.5380      1.00000
    151     -16.4422      1.00000
    152     -16.3132      1.00000
    153     -16.2857      1.00000
    154     -16.2403      1.00000
    155     -16.1853      1.00000
    156     -16.1058      1.00000
    157     -16.0316      1.00000
    158     -16.0193      1.00000
    159     -16.0031      1.00000
    160     -15.9651      1.00000
    161     -15.9612      1.00000
    162     -15.9610      1.00000
    163     -15.9573      1.00000
    164     -15.9485      1.00000
    165     -15.9426      1.00000
    166     -15.9300      1.00000
    167     -15.9197      1.00000
    168     -15.9165      1.00000
    169     -15.9063      1.00000
    170     -15.8963      1.00000
    171     -15.8948      1.00000
    172     -15.8816      1.00000
    173     -15.8802      1.00000
    174     -15.8666      1.00000
    175     -15.8533      1.00000
    176     -15.8292      1.00000
    177     -15.8203      1.00000
    178     -15.7591      1.00000
    179     -15.7461      1.00000
    180     -15.7046      1.00000
    181     -15.6870      1.00000
    182     -15.6859      1.00000
    183     -15.6575      1.00000
    184     -15.6536      1.00000
    185     -15.6243      1.00000
    186     -15.6237      1.00000
    187     -15.6115      1.00000
    188     -15.5957      1.00000
    189     -15.5833      1.00000
    190     -15.5718      1.00000
    191     -15.5575      1.00000
    192     -15.5478      1.00000
    193     -15.5403      1.00000
    194     -15.5372      1.00000
    195     -15.5254      1.00000
    196     -15.5050      1.00000
    197     -15.4994      1.00000
    198     -15.4856      1.00000
    199     -15.4750      1.00000
    200     -15.4720      1.00000
    201     -15.4607      1.00000
    202     -15.4314      1.00000
    203     -15.4068      1.00000
    204     -15.3837      1.00000
    205     -15.3606      1.00000
    206     -15.3442      1.00000
    207     -15.0442      1.00000
    208     -14.9464      1.00000
    209     -14.8109      1.00000
    210     -14.6655      1.00000
    211     -14.5501      1.00000
    212     -14.4759      1.00000
    213      -3.0508      1.00000
    214      -3.0478      1.00000
    215      -3.0300      1.00000
    216      -3.0268      1.00000
    217      -3.0157      1.00000
    218      -3.0063      1.00000
    219      -2.9899      1.00000
    220      -2.9717      1.00000
    221      -2.9680      1.00000
    222      -2.9531      1.00000
    223      -2.9498      1.00000
    224      -2.9241      1.00000
    225      -2.9145      1.00000
    226      -2.9140      1.00000
    227      -2.9030      1.00000
    228      -2.8767      1.00000
    229      -2.8551      1.00000
    230      -2.8126      1.00000
    231      -2.8001      1.00000
    232      -2.7254      1.00000
    233      -2.7223      1.00000
    234      -2.5947      1.00000
    235      -2.5438      1.00000
    236      -2.4339      1.00000
    237      -2.3806      1.00000
    238      -2.3737      1.00000
    239      -2.3718      1.00000
    240      -2.3607      1.00000
    241      -2.2855      1.00000
    242      -2.2277      1.00000
    243      -2.2093      1.00000
    244      -2.1996      1.00000
    245      -2.1118      1.00000
    246      -2.0315      1.00000
    247      -1.9778      1.00000
    248      -1.9615      1.00000
    249      -1.9573      1.00000
    250      -1.9528      1.00000
    251      -1.9387      1.00000
    252      -1.9334      1.00000
    253      -1.9206      1.00000
    254      -1.9070      1.00000
    255      -1.9053      1.00000
    256      -1.9039      1.00000
    257      -1.8998      1.00000
    258      -1.8875      1.00000
    259      -1.8718      1.00000
    260      -1.8389      1.00000
    261      -1.8077      1.00000
    262      -1.7979      1.00000
    263      -1.7935      1.00000
    264      -1.7745      1.00000
    265      -1.7626      1.00000
    266      -1.7622      1.00000
    267      -1.7264      1.00000
    268      -1.7034      1.00000
    269      -1.6426      1.00000
    270      -1.6320      1.00000
    271      -1.6282      1.00000
    272      -1.6234      1.00000
    273      -1.6214      1.00000
    274      -1.4892      1.00000
    275      -1.4410      1.00000
    276      -1.4079      1.00000
    277      -1.3811      1.00000
    278      -1.3721      1.00000
    279      -1.3655      1.00000
    280      -1.3222      1.00000
    281      -1.3193      1.00000
    282      -1.2945      1.00000
    283      -1.2746      1.00000
    284      -1.2744      1.00000
    285      -1.2525      1.00000
    286      -1.2365      1.00000
    287      -1.2298      1.00000
    288      -1.2203      1.00000
    289      -1.2164      1.00000
    290      -1.2056      1.00000
    291      -1.2022      1.00000
    292      -1.1969      1.00000
    293      -1.1830      1.00000
    294      -1.1754      1.00000
    295      -1.1691      1.00000
    296      -1.1672      1.00000
    297      -1.1421      1.00000
    298      -1.1231      1.00000
    299      -1.1207      1.00000
    300      -1.1055      1.00000
    301      -1.0964      1.00000
    302      -1.0839      1.00000
    303      -1.0718      1.00000
    304      -1.0634      1.00000
    305      -1.0498      1.00000
    306      -1.0387      1.00000
    307      -1.0342      1.00000
    308      -1.0240      1.00000
    309      -1.0145      1.00000
    310      -1.0060      1.00000
    311      -0.9987      1.00000
    312      -0.9939      1.00000
    313      -0.9384      1.00000
    314      -0.8998      1.00000
    315      -0.8904      1.00000
    316      -0.8817      1.00000
    317      -0.8746      1.00000
    318      -0.8169      1.00000
    319      -0.7963      1.00000
    320      -0.7844      1.00000
    321      -0.7168      1.00000
    322      -0.6917      1.00000
    323      -0.6004      1.00000
    324      -0.5777      1.00000
    325      -0.5505      1.00000
    326      -0.4001      1.00000
    327      -0.2661      1.00000
    328      -0.2583      1.00000
    329      -0.2397      1.00000
    330      -0.2334      1.00000
    331      -0.2228      1.00000
    332      -0.1683      1.00000
    333      -0.1492      1.00000
    334      -0.1475      1.00000
    335      -0.1227      1.00000
    336      -0.1186      1.00000
    337      -0.1175      1.00000
    338      -0.1012      1.00000
    339      -0.0976      1.00000
    340      -0.0701      1.00000
    341      -0.0437      1.00000
    342      -0.0282      1.00000
    343       0.0330      1.00000
    344       0.0410      1.00000
    345       0.0894      1.00000
    346       0.1547      1.00000
    347       0.2183      1.00000
    348       0.3516      1.00000
    349       0.3911      1.00000
    350       0.3968      1.00000
    351       0.4253      1.00000
    352       0.4263      1.00000
    353       0.4381      1.00000
    354       0.4608      1.00000
    355       0.4642      1.00000
    356       0.4949      1.00000
    357       0.4953      1.00000
    358       0.5095      1.00000
    359       0.5467      1.00000
    360       0.5487      1.00000
    361       0.5709      1.00000
    362       0.5731      1.00000
    363       0.5909      1.00000
    364       0.6407      1.00000
    365       0.6686      1.00000
    366       0.6844      1.00000
    367       0.7141      1.00000
    368       0.7234      1.00000
    369       0.7817      1.00000
    370       0.8004      1.00000
    371       0.8041      1.00000
    372       0.8666      1.00000
    373       0.8833      1.00000
    374       0.9232      1.00000
    375       0.9693      1.00000
    376       1.1206      1.00000
    377       1.1304      1.00000
    378       1.1409      1.00000
    379       1.1836      1.00000
    380       1.1843      1.00000
    381       1.1920      1.00000
    382       1.2063      1.00000
    383       1.2514      1.00000
    384       1.2535      1.00000
    385       1.2660      1.00000
    386       1.2691      1.00000
    387       1.2746      1.00000
    388       1.2931      1.00000
    389       1.3140      1.00000
    390       1.3176      1.00000
    391       1.3339      1.00000
    392       1.3353      1.00000
    393       1.3420      1.00000
    394       1.3583      1.00000
    395       1.3649      1.00000
    396       1.4050      1.00000
    397       1.4130      1.00000
    398       1.4328      1.00000
    399       1.4494      1.00000
    400       1.4725      1.00000
    401       1.5002      1.00000
    402       1.5044      1.00000
    403       1.5562      1.00000
    404       1.5599      1.00000
    405       1.5605      1.00000
    406       1.5956      1.00000
    407       1.6578      1.00000
    408       1.7208      1.00000
    409       1.7419      1.00000
    410       1.7536      1.00000
    411       1.7938      1.00000
    412       1.8413      1.00000
    413       1.8605      1.00000
    414       1.9020      1.00000
    415       1.9170      1.00000
    416       1.9249      1.00000
    417       2.0022      1.00000
    418       2.0035      1.00000
    419       2.0386      1.00000
    420       2.0783      1.00000
    421       2.0984      1.00000
    422       2.1124      1.00000
    423       2.1624      1.00000
    424       2.1722      1.00000
    425       4.6136      0.00000
    426       4.6874      0.00000
    427       4.7465      0.00000
    428       4.8483      0.00000
    429       5.8989      0.00000
    430       6.2672      0.00000
    431       6.3599      0.00000
    432       6.7230      0.00000
    433       6.8119      0.00000
    434       6.8340      0.00000
    435       6.8488      0.00000
    436       6.8853      0.00000
    437       6.8948      0.00000
    438       6.9088      0.00000
    439       6.9164      0.00000
    440       6.9288      0.00000
    441       6.9935      0.00000
    442       7.0252      0.00000
    443       7.0332      0.00000
    444       7.0370      0.00000
    445       7.0418      0.00000
    446       7.0595      0.00000
    447       7.0718      0.00000
    448       7.1044      0.00000
    449       7.1105      0.00000
    450       7.1151      0.00000
    451       7.1202      0.00000
    452       7.1344      0.00000
    453       7.1565      0.00000
    454       7.1700      0.00000
    455       7.1878      0.00000
    456       7.2255      0.00000
    457       7.2287      0.00000
    458       7.2425      0.00000
    459       7.2429      0.00000
    460       7.2489      0.00000
    461       7.2886      0.00000
    462       7.2935      0.00000
    463       7.2979      0.00000
    464       7.3229      0.00000
    465       7.3372      0.00000
    466       7.3375      0.00000
    467       7.3406      0.00000
    468       7.3619      0.00000
    469       7.3715      0.00000
    470       7.3992      0.00000
    471       7.4375      0.00000
    472       7.4404      0.00000
    473       7.4549      0.00000
    474       7.4627      0.00000
    475       7.4677      0.00000
    476       7.4796      0.00000
    477       7.4945      0.00000
    478       7.4959      0.00000
    479       7.5040      0.00000
    480       7.5067      0.00000
    481       7.5118      0.00000
    482       7.5236      0.00000
    483       7.5443      0.00000
    484       7.5555      0.00000
    485       7.5681      0.00000
    486       7.5908      0.00000
    487       7.6460      0.00000
    488       7.6674      0.00000
    489       7.6745      0.00000
    490       7.7148      0.00000
    491       7.7687      0.00000
    492       7.7782      0.00000
    493       7.7888      0.00000
    494       7.7924      0.00000
    495       7.8064      0.00000
    496       7.8255      0.00000
    497       7.8672      0.00000
    498       7.8899      0.00000
    499       7.9148      0.00000
    500       7.9214      0.00000
    501       7.9243      0.00000
    502       7.9669      0.00000
    503       7.9910      0.00000
    504       8.0265      0.00000
    505       8.0574      0.00000
    506       8.0772      0.00000
    507       8.1459      0.00000
    508       8.2083      0.00000
    509       8.2145      0.00000
    510       8.2681      0.00000
    511       8.2705      0.00000
    512       8.2958      0.00000
    513       8.3187      0.00000
    514       8.3230      0.00000
    515       8.3621      0.00000
    516       8.3688      0.00000
    517       8.3905      0.00000
    518       8.4139      0.00000
    519       8.4169      0.00000
    520       8.4254      0.00000
    521       8.4358      0.00000
    522       8.4410      0.00000
    523       8.4646      0.00000
    524       8.4714      0.00000
    525       8.4946      0.00000
    526       8.5305      0.00000
    527       8.5891      0.00000
    528       8.6304      0.00000
    529       8.6626      0.00000
    530       8.6670      0.00000
    531       8.6859      0.00000
    532       8.7517      0.00000
    533       8.7563      0.00000
    534       8.7852      0.00000
    535       8.8683      0.00000
    536       8.9303      0.00000
    537       9.0557      0.00000
    538       9.0729      0.00000
    539       9.1265      0.00000
    540       9.1280      0.00000
    541       9.1338      0.00000
    542       9.1894      0.00000
    543       9.2179      0.00000
    544       9.2445      0.00000
    545       9.3108      0.00000
    546       9.5830      0.00000
    547       9.6445      0.00000
    548       9.7334      0.00000
    549       9.7387      0.00000
    550       9.7536      0.00000
    551       9.7593      0.00000
    552       9.7616      0.00000
    553       9.8068      0.00000
    554       9.8140      0.00000
    555       9.8163      0.00000
    556       9.8254      0.00000
    557       9.8730      0.00000
    558       9.8909      0.00000
    559       9.9589      0.00000
    560       9.9902      0.00000
    561       9.9931      0.00000
    562      10.0081      0.00000
    563      10.0457      0.00000
    564      10.0516      0.00000
    565      10.0577      0.00000
    566      10.0686      0.00000
    567      10.0979      0.00000
    568      10.1118      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
 -4.768 -19.220   0.015   0.012  -0.000  -0.018  -0.011   0.001
-19.220   7.183   0.008   0.002  -0.001   0.002   0.002  -0.000
  0.015   0.008 -23.123   0.018  -0.001   7.528  -0.013   0.001
  0.012   0.002   0.018 -23.189   0.001  -0.013   7.573  -0.001
 -0.000  -0.001  -0.001   0.001 -23.199   0.001  -0.001   7.580
 -0.018   0.002   7.528  -0.013   0.001   6.395   0.006  -0.000
 -0.011   0.002  -0.013   7.573  -0.001   0.006   6.378   0.000
  0.001  -0.000   0.001  -0.001   7.580  -0.000   0.000   6.371
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.009
  0.008   0.009   0.023   0.013  -0.000  -0.009  -0.010   0.000
 -0.006  -0.009  -0.013   0.007   0.001   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.023  -0.011  -0.023  -0.011  -0.001   0.014   0.002   0.001
 -0.001  -0.001  -0.001  -0.000   0.014   0.000   0.000  -0.011
  0.010   0.010   0.028   0.016  -0.000  -0.012  -0.012   0.000
 -0.008  -0.011  -0.016   0.009   0.001   0.009  -0.007  -0.000
  0.001   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.005
 -0.029  -0.013  -0.029  -0.014  -0.001   0.017   0.003   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.770 -19.217   0.017   0.012  -0.000  -0.020  -0.012   0.001
-19.217   7.180   0.008   0.002  -0.001   0.002   0.002  -0.000
  0.017   0.008 -23.121   0.018  -0.001   7.527  -0.013   0.001
  0.012   0.002   0.018 -23.187   0.001  -0.013   7.572  -0.001
 -0.000  -0.001  -0.001   0.001 -23.197   0.001  -0.001   7.579
 -0.020   0.002   7.527  -0.013   0.001   6.395   0.006  -0.000
 -0.012   0.002  -0.013   7.572  -0.001   0.006   6.379   0.000
  0.001  -0.000   0.001  -0.001   7.579  -0.000   0.000   6.372
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.008
  0.008   0.008   0.025   0.013  -0.000  -0.010  -0.010   0.000
 -0.007  -0.009  -0.014   0.007   0.001   0.008  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.024  -0.010  -0.026  -0.012  -0.001   0.016   0.003   0.001
 -0.001  -0.000  -0.001  -0.000   0.014   0.001   0.000  -0.010
  0.010   0.010   0.030   0.016  -0.000  -0.013  -0.012   0.000
 -0.009  -0.011  -0.017   0.008   0.001   0.010  -0.007  -0.000
  0.001   0.000  -0.000  -0.000   0.001   0.000   0.001  -0.005
 -0.030  -0.012  -0.032  -0.014  -0.001   0.019   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.020  -0.007   0.001  -0.023   0.001  -0.017   0.007
 -0.138   1.532  -0.003  -0.000   0.000  -0.058  -0.001   0.005  -0.010   0.247  -0.183   0.015  -0.148   0.007  -0.151   0.109
  0.000  -0.003   1.962   0.000   0.000  -0.079   0.002  -0.000   0.001  -0.069   0.022   0.000   0.045  -0.001   0.061  -0.018
  0.000  -0.000   0.000   1.963  -0.000   0.002  -0.082   0.000   0.000  -0.003   0.016  -0.000   0.056  -0.000   0.001  -0.014
 -0.000   0.000   0.000  -0.000   1.962  -0.000   0.000  -0.083   0.005   0.000  -0.002   0.049   0.003  -0.005  -0.000   0.002
 -0.000  -0.058  -0.079   0.002  -0.000   0.227   0.009  -0.001   0.006  -0.425   0.110   0.003   0.211  -0.004   0.266  -0.066
  0.000  -0.001   0.002  -0.082   0.000   0.009   0.194   0.001   0.002  -0.035   0.045  -0.002   0.270  -0.002   0.023  -0.026
  0.000   0.005  -0.000   0.000  -0.083  -0.001   0.001   0.207  -0.010   0.003  -0.012   0.308   0.013   0.005  -0.002   0.008
 -0.001  -0.010   0.001   0.000   0.005   0.006   0.002  -0.010   2.846  -0.004   0.019   0.230   0.057  -1.686   0.002  -0.013
  0.020   0.247  -0.069  -0.003   0.000  -0.425  -0.035   0.003  -0.004   3.926  -0.248  -0.012  -0.655   0.002  -2.433   0.140
 -0.007  -0.183   0.022   0.016  -0.002   0.110   0.045  -0.012   0.019  -0.248   8.665  -0.001   0.214  -0.013   0.137  -5.632
  0.001   0.015   0.000  -0.000   0.049   0.003  -0.002   0.308   0.230  -0.012  -0.001   3.266   0.051  -0.143   0.007   0.000
 -0.023  -0.148   0.045   0.056   0.003   0.211   0.270   0.013   0.057  -0.655   0.214   0.051   9.945  -0.039   0.418  -0.123
  0.001   0.007  -0.001  -0.000  -0.005  -0.004  -0.002   0.005  -1.686   0.002  -0.013  -0.143  -0.039   1.002  -0.002   0.009
 -0.017  -0.151   0.061   0.001  -0.000   0.266   0.023  -0.002   0.002  -2.433   0.137   0.007   0.418  -0.002   1.531  -0.085
  0.007   0.109  -0.018  -0.014   0.002  -0.066  -0.026   0.008  -0.013   0.140  -5.632   0.000  -0.123   0.009  -0.085   3.706
 -0.001  -0.010  -0.000   0.000  -0.046  -0.002   0.001  -0.205  -0.143   0.007   0.000  -2.075  -0.034   0.090  -0.005   0.000
  0.021   0.078  -0.037  -0.049  -0.002  -0.134  -0.190  -0.009  -0.039   0.417  -0.123  -0.034  -6.548   0.027  -0.278   0.076
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.008  -0.000  -0.016   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.010  -0.000  -0.024   0.000  -0.012   0.006
 -0.000  -0.008   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.010   0.007   0.000   0.017  -0.000   0.006  -0.004
 -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.024   0.017   0.000   0.035  -0.000   0.014  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.014  -0.010  -0.000  -0.020   0.000  -0.008   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.662  10.202
    2        2.227   6.314   1.662  10.202
    3        2.236   6.330   1.657  10.223
    4        2.230   6.320   1.619  10.169
    5        2.229   6.319   1.617  10.164
    6        2.236   6.330   1.657  10.223
    7        2.229   6.319   1.617  10.164
    8        2.230   6.320   1.619  10.169
    9        2.237   6.328   1.675  10.240
   10        2.237   6.328   1.675  10.240
   11        2.238   6.338   1.645  10.221
   12        2.229   6.318   1.618  10.165
   13        2.230   6.319   1.621  10.169
   14        2.229   6.318   1.617  10.163
   15        2.230   6.319   1.621  10.169
   16        2.229   6.318   1.618  10.165
   17        2.229   6.318   1.617  10.163
   18        2.229   6.315   1.617  10.162
   19        2.229   6.316   1.620  10.165
   20        2.229   6.317   1.613  10.158
   21        2.229   6.318   1.619  10.166
   22        2.229   6.318   1.619  10.166
   23        2.229   6.318   1.617  10.165
   24        2.229   6.316   1.620  10.165
   25        2.229   6.315   1.618  10.162
   26        2.229   6.317   1.613  10.158
   27        2.235   6.325   1.637  10.196
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.616  10.164
   30        2.234   6.326   1.631  10.190
   31        2.230   6.319   1.618  10.166
   32        2.230   6.319   1.618  10.166
   33        2.235   6.325   1.637  10.197
   34        2.229   6.319   1.616  10.164
   35        2.229   6.319   1.618  10.166
   36        1.603   3.309   0.000   4.912
   37        1.580   3.571   0.000   5.151
   38        1.580   3.571   0.000   5.151
   39        1.577   3.555   0.000   5.131
   40        1.576   3.550   0.000   5.126
   41        1.576   3.550   0.000   5.126
   42        1.577   3.555   0.000   5.131
   43        1.576   3.550   0.000   5.126
   44        1.576   3.551   0.000   5.126
   45        1.597   3.467   0.000   5.063
   46        1.596   3.467   0.000   5.063
   47        1.575   3.545   0.000   5.120
   48        1.576   3.540   0.000   5.116
   49        1.576   3.541   0.000   5.118
   50        1.576   3.553   0.000   5.129
   51        1.576   3.541   0.000   5.118
   52        1.576   3.540   0.000   5.116
   53        1.576   3.553   0.000   5.129
   54        1.601   3.290   0.000   4.891
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.577   3.556   0.000   5.133
   58        1.576   3.551   0.000   5.128
   59        1.576   3.551   0.000   5.127
   60        1.577   3.556   0.000   5.133
   61        1.576   3.551   0.000   5.127
   62        1.576   3.551   0.000   5.128
   63        1.609   3.252   0.000   4.862
   64        1.577   3.553   0.000   5.130
   65        1.576   3.551   0.000   5.128
   66        1.578   3.575   0.000   5.153
   67        1.576   3.550   0.000   5.126
   68        1.576   3.550   0.000   5.126
   69        1.609   3.253   0.000   4.862
   70        1.576   3.551   0.000   5.128
   71        1.577   3.553   0.000   5.130
   72        1.577   3.546   0.000   5.122
   73        1.577   3.546   0.000   5.123
   74        1.576   3.550   0.000   5.126
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.550   0.000   5.126
   78        1.577   3.546   0.000   5.123
   79        1.577   3.546   0.000   5.122
   80        1.576   3.550   0.000   5.126
   81        1.578   3.552   0.000   5.130
   82        1.576   3.552   0.000   5.128
   83        1.576   3.551   0.000   5.128
   84        1.577   3.554   0.000   5.131
   85        1.576   3.551   0.000   5.128
   86        1.576   3.551   0.000   5.128
   87        1.578   3.552   0.000   5.130
   88        1.576   3.552   0.000   5.128
   89        1.576   3.552   0.000   5.128
   90        1.576   3.549   0.000   5.125
   91        1.576   3.550   0.000   5.126
   92        1.576   3.552   0.000   5.128
   93        1.576   3.550   0.000   5.126
   94        1.576   3.550   0.000   5.126
   95        1.576   3.551   0.000   5.127
   96        1.576   3.550   0.000   5.126
   97        1.576   3.549   0.000   5.125
   98        1.576   3.552   0.000   5.128
   99        1.577   3.547   0.000   5.124
  100        1.577   3.547   0.000   5.124
  101        1.576   3.551   0.000   5.128
  102        1.576   3.547   0.000   5.123
  103        1.576   3.548   0.000   5.124
  104        1.576   3.550   0.000   5.126
  105        1.576   3.548   0.000   5.124
  106        1.576   3.547   0.000   5.123
  107        1.576   3.550   0.000   5.126
--------------------------------------------------
tot        191.730 475.605  56.978 724.313



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.002  -0.036  -0.040
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.002  -0.036  -0.040
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.001  -0.003  -0.026  -0.031
   10       -0.001  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -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  -0.002  -0.002
   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  -0.002  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.004  -0.039  -0.047
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.001  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.004  -0.039  -0.047
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.063   0.000   0.067
   46        0.004   0.063   0.000   0.067
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.035   0.000   0.037
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.035   0.000   0.037
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.729   0.000   0.744
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.014
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.014
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.011   0.000   0.011
   73        0.000   0.011   0.000   0.011
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.011   0.000   0.011
   79        0.000   0.011   0.000   0.011
   80       -0.000   0.001   0.000   0.001
   81        0.000   0.020   0.000   0.020
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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   0.020   0.000   0.020
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000   0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.019   0.000   0.019
  100        0.001   0.019   0.000   0.019
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.061   3.381  -0.230   3.213
 
    CHARGE:  cpu time    0.1229: real time    0.1229
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  114.7869: real time  116.9590
    FORNL :  cpu time    0.8092: real time    0.8479
    STRESS:  cpu time    2.4718: real time    2.5117
    FORCOR:  cpu time    0.3500: real time    0.3512
    FORHAR:  cpu time    0.0453: real time    0.0454
    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  -21742.99812-21546.76627-14643.00863   -22.80617     0.27231     0.39231
  Hartree  7122.04569  7193.76580 11731.70835   -15.19288     0.15086     0.22242
  E(xc)   -3309.15679 -3309.35457 -3308.06080    -0.01688     0.00037     0.00042
  Local     298.24011    66.78238-11303.27464    37.69464    -0.42526    -0.61309
  n-local -1024.82908 -1019.32212 -1019.87047     0.11408    -0.00622    -0.00725
  augment  2314.14768  2310.63912  2305.43520    -0.06667     0.00316     0.00306
  Kinetic 15844.33577 15811.08221 15741.62419     0.44571     0.00583     0.00763
  Fock    -2677.94271 -2678.78597 -2679.51996     0.08363    -0.02560    -0.02578
  -------------------------------------------------------------------------------------
  Total      -6.91423    -2.71619    -5.72354     0.25545    -0.02456    -0.02028
  in kB      -9.02230    -3.54433    -7.46858     0.33334    -0.03205    -0.02647
  external pressure =       -6.68 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
 -----------------------------------------------------------------------------------------------
   0.420E+01 0.850E+02 -.328E+02   -.418E+01 -.851E+02 0.332E+02   0.821E-01 -.158E+01 -.437E+00   0.197E-02 -.658E-02 0.377E-02
   -.420E+01 -.850E+02 -.329E+02   0.418E+01 0.850E+02 0.333E+02   -.817E-01 0.158E+01 -.438E+00   -.198E-02 0.631E-02 0.387E-02
   0.133E+03 0.289E+01 -.251E+02   -.133E+03 -.290E+01 0.246E+02   0.351E+00 0.962E-01 -.491E+00   0.445E-02 0.209E-02 0.540E-02
   0.249E+02 0.408E+02 0.473E+01   -.251E+02 -.408E+02 -.469E+01   -.126E+00 0.223E+00 0.128E+00   0.367E-02 -.571E-02 0.417E-02
   0.260E+02 -.421E+02 0.481E+01   -.262E+02 0.421E+02 -.477E+01   -.179E+00 -.179E+00 0.124E+00   0.447E-02 0.449E-02 0.420E-02
   -.133E+03 -.302E+01 -.251E+02   0.133E+03 0.302E+01 0.246E+02   -.348E+00 -.990E-01 -.491E+00   -.440E-02 -.158E-02 0.547E-02
   -.260E+02 0.421E+02 0.481E+01   0.262E+02 -.421E+02 -.478E+01   0.179E+00 0.179E+00 0.124E+00   -.442E-02 -.480E-02 0.420E-02
   -.249E+02 -.408E+02 0.473E+01   0.251E+02 0.408E+02 -.470E+01   0.126E+00 -.223E+00 0.129E+00   -.373E-02 0.550E-02 0.421E-02
   -.441E+01 -.179E+03 -.843E+02   0.436E+01 0.179E+03 0.862E+02   -.416E-01 -.905E+00 0.211E+01   -.858E-03 0.151E-02 0.191E-01
   0.444E+01 0.179E+03 -.845E+02   -.438E+01 -.179E+03 0.863E+02   0.400E-01 0.905E+00 0.211E+01   0.963E-03 -.112E-02 0.192E-01
   -.115E-01 0.543E-02 0.475E+01   0.119E-01 -.701E-02 -.382E+01   -.157E-03 -.508E-03 0.694E+00   0.168E-04 -.363E-03 0.109E-01
   0.454E+02 -.310E+02 -.391E+02   -.457E+02 0.308E+02 0.388E+02   -.127E+00 -.823E-01 -.298E+00   0.840E-02 0.245E-02 0.143E-01
   0.449E+02 0.302E+02 -.403E+02   -.452E+02 -.300E+02 0.400E+02   -.767E-01 0.523E-01 -.353E+00   0.783E-02 -.805E-03 0.144E-01
   0.104E+02 -.134E+01 -.142E+02   -.105E+02 0.132E+01 0.141E+02   -.778E-01 -.111E-01 -.142E+00   0.361E-02 -.140E-02 0.687E-02
   -.449E+02 -.302E+02 -.403E+02   0.452E+02 0.300E+02 0.400E+02   0.771E-01 -.524E-01 -.353E+00   -.791E-02 0.104E-02 0.145E-01
   -.454E+02 0.311E+02 -.392E+02   0.458E+02 -.308E+02 0.388E+02   0.126E+00 0.827E-01 -.298E+00   -.837E-02 -.222E-02 0.143E-01
   -.104E+02 0.135E+01 -.142E+02   0.105E+02 -.133E+01 0.141E+02   0.776E-01 0.112E-01 -.142E+00   -.362E-02 0.874E-03 0.686E-02
   0.290E+02 -.379E+02 0.459E+01   -.294E+02 0.375E+02 -.405E+01   -.420E+00 -.168E+00 0.174E+00   0.112E-01 -.176E-02 -.650E-02
   0.284E+02 0.375E+02 0.530E+01   -.288E+02 -.371E+02 -.476E+01   -.466E+00 0.130E+00 0.185E+00   0.114E-01 0.233E-02 -.652E-02
   0.764E+01 -.955E+00 0.745E+01   -.786E+01 0.971E+00 -.738E+01   -.194E+00 0.554E-02 0.944E-01   0.546E-02 -.769E-03 -.260E-02
   0.957E+00 -.116E+02 0.203E+01   -.986E+00 0.114E+02 -.192E+01   -.180E-01 -.738E-01 0.790E-01   0.499E-03 0.121E-02 -.525E-02
   -.915E+00 0.116E+02 0.204E+01   0.940E+00 -.114E+02 -.193E+01   0.178E-01 0.737E-01 0.790E-01   -.560E-03 -.981E-03 -.521E-02
   0.318E-02 -.286E-02 0.406E+01   -.197E-02 0.303E-02 -.409E+01   0.192E-03 -.960E-04 0.107E+00   -.697E-05 -.235E-03 -.471E-02
   -.285E+02 -.374E+02 0.528E+01   0.289E+02 0.371E+02 -.474E+01   0.461E+00 -.131E+00 0.185E+00   -.113E-01 -.208E-02 -.668E-02
   -.289E+02 0.379E+02 0.459E+01   0.293E+02 -.375E+02 -.405E+01   0.420E+00 0.168E+00 0.174E+00   -.112E-01 0.198E-02 -.645E-02
   -.758E+01 0.927E+00 0.746E+01   0.779E+01 -.942E+00 -.739E+01   0.201E+00 -.339E-02 0.984E-01   -.547E-02 0.326E-03 -.262E-02
   0.144E+03 0.232E+01 0.197E+03   -.144E+03 -.230E+01 -.196E+03   0.711E+00 0.184E-01 0.896E+00   0.531E-02 0.155E-02 -.230E-01
   0.304E+02 0.515E+02 0.269E+02   -.305E+02 -.514E+02 -.270E+02   -.795E-01 0.318E-01 0.535E-02   0.611E-02 -.448E-03 -.109E-01
   0.313E+02 -.519E+02 0.263E+02   -.313E+02 0.519E+02 -.264E+02   -.454E-01 -.109E-01 -.741E-01   0.491E-02 -.390E-03 -.106E-01
   0.146E-01 -.344E-02 0.266E+02   -.126E-01 0.325E-02 -.262E+02   0.210E-03 -.701E-04 0.308E+00   0.713E-04 0.241E-03 -.151E-01
   -.137E+01 0.181E+02 0.765E+01   0.136E+01 -.181E+02 -.765E+01   -.221E-01 0.466E-01 -.639E-01   -.102E-02 -.250E-02 -.757E-02
   0.137E+01 -.181E+02 0.765E+01   -.135E+01 0.181E+02 -.765E+01   0.220E-01 -.468E-01 -.639E-01   0.103E-02 0.226E-02 -.754E-02
   -.144E+03 -.233E+01 0.197E+03   0.144E+03 0.232E+01 -.196E+03   -.714E+00 -.201E-01 0.894E+00   -.537E-02 -.113E-02 -.231E-01
   -.313E+02 0.519E+02 0.263E+02   0.313E+02 -.519E+02 -.264E+02   0.457E-01 0.116E-01 -.743E-01   -.492E-02 0.159E-03 -.106E-01
   -.304E+02 -.515E+02 0.269E+02   0.305E+02 0.514E+02 -.270E+02   0.770E-01 -.335E-01 0.133E-01   -.611E-02 0.230E-03 -.108E-01
   -.129E-02 0.362E-03 -.115E+03   0.279E-02 -.218E-02 0.116E+03   -.151E-02 0.156E-02 -.162E+01   0.146E-04 0.156E-03 0.832E-02
   0.315E+01 0.279E+02 0.838E+02   -.343E+01 -.267E+02 -.908E+02   0.253E+00 -.932E+00 0.603E+01   -.776E-04 -.789E-03 0.105E-01
   -.317E+01 -.278E+02 0.838E+02   0.345E+01 0.267E+02 -.909E+02   -.255E+00 0.937E+00 0.603E+01   0.106E-03 0.669E-03 0.106E-01
   0.420E+02 0.164E+01 0.903E+02   -.424E+02 -.173E+01 -.988E+02   0.484E+00 0.776E-01 0.726E+01   -.515E-03 0.405E-03 0.111E-01
   0.868E+01 0.128E+02 0.885E+02   -.855E+01 -.126E+02 -.954E+02   -.770E-01 -.175E+00 0.595E+01   0.177E-02 -.217E-02 0.508E-02
   0.833E+01 -.125E+02 0.890E+02   -.810E+01 0.122E+02 -.959E+02   -.172E+00 0.285E+00 0.604E+01   0.234E-02 0.995E-03 0.464E-02
   -.420E+02 -.169E+01 0.904E+02   0.424E+02 0.179E+01 -.988E+02   -.483E+00 -.820E-01 0.726E+01   0.477E-03 -.160E-03 0.111E-01
   -.835E+01 0.125E+02 0.889E+02   0.812E+01 -.121E+02 -.959E+02   0.171E+00 -.288E+00 0.604E+01   -.231E-02 -.113E-02 0.465E-02
   -.868E+01 -.128E+02 0.885E+02   0.855E+01 0.126E+02 -.954E+02   0.773E-01 0.175E+00 0.595E+01   -.183E-02 0.206E-02 0.510E-02
   -.231E+00 -.299E+03 -.199E+03   -.931E-01 0.317E+03 0.214E+03   0.318E+00 -.161E+02 -.134E+02   -.817E-03 0.599E-02 0.907E-02
   0.221E+00 0.299E+03 -.199E+03   0.104E+00 -.317E+03 0.214E+03   -.320E+00 0.161E+02 -.134E+02   0.844E-03 -.584E-02 0.916E-02
   -.291E-02 0.121E-01 -.132E+03   0.308E-02 -.121E-01 0.141E+03   -.193E-03 0.636E-04 -.787E+01   0.140E-04 -.157E-03 -.837E-03
   0.518E+02 -.117E+02 -.103E+03   -.526E+02 0.107E+02 0.111E+03   0.592E+00 0.803E+00 -.626E+01   0.542E-02 0.441E-02 0.571E-02
   0.497E+02 0.898E+01 -.101E+03   -.504E+02 -.759E+01 0.108E+03   0.569E+00 -.116E+01 -.600E+01   0.484E-02 -.278E-02 0.487E-02
   0.760E+01 -.188E+01 -.973E+02   -.755E+01 0.202E+01 0.104E+03   -.503E-01 -.111E+00 -.582E+01   0.155E-02 -.151E-02 0.213E-02
   -.496E+02 -.887E+01 -.101E+03   0.503E+02 0.748E+01 0.108E+03   -.563E+00 0.116E+01 -.600E+01   -.491E-02 0.294E-02 0.490E-02
   -.518E+02 0.118E+02 -.103E+03   0.525E+02 -.108E+02 0.111E+03   -.587E+00 -.795E+00 -.626E+01   -.541E-02 -.432E-02 0.577E-02
   -.760E+01 0.192E+01 -.973E+02   0.755E+01 -.207E+01 0.104E+03   0.506E-01 0.115E+00 -.582E+01   -.155E-02 0.126E-02 0.215E-02
   0.781E-02 -.279E-02 0.146E+03   -.101E-01 0.168E-02 -.148E+03   0.223E-02 0.791E-03 0.233E+01   -.238E-04 0.248E-03 -.862E-02
   0.154E+01 0.369E+02 -.765E+02   -.162E+01 -.367E+02 0.836E+02   0.711E-01 -.218E+00 -.616E+01   0.486E-03 -.658E-03 -.502E-02
   -.156E+01 -.369E+02 -.765E+02   0.164E+01 0.366E+02 0.836E+02   -.723E-01 0.220E+00 -.616E+01   -.476E-03 0.505E-03 -.496E-02
   0.378E+02 0.265E+01 -.559E+02   -.365E+02 -.292E+01 0.603E+02   -.112E+01 0.264E+00 -.385E+01   0.204E-02 -.463E-03 -.495E-02
   0.164E+02 0.156E+02 -.961E+02   -.167E+02 -.158E+02 0.104E+03   0.318E+00 0.186E+00 -.648E+01   0.863E-03 -.251E-02 -.459E-02
   0.158E+02 -.151E+02 -.963E+02   -.160E+02 0.151E+02 0.104E+03   0.201E+00 -.807E-01 -.655E+01   0.182E-02 0.196E-02 -.420E-02
   -.377E+02 -.268E+01 -.559E+02   0.364E+02 0.296E+01 0.603E+02   0.112E+01 -.267E+00 -.385E+01   -.209E-02 0.730E-03 -.495E-02
   -.158E+02 0.151E+02 -.963E+02   0.160E+02 -.151E+02 0.104E+03   -.200E+00 0.808E-01 -.655E+01   -.182E-02 -.210E-02 -.420E-02
   -.163E+02 -.156E+02 -.961E+02   0.167E+02 0.158E+02 0.104E+03   -.318E+00 -.187E+00 -.648E+01   -.866E-03 0.240E-02 -.459E-02
   0.251E+03 0.169E+01 0.124E+03   -.269E+03 -.182E+01 -.137E+03   0.158E+02 0.848E-01 0.110E+02   -.365E-02 -.128E-02 0.318E-02
   0.284E+02 0.347E+02 0.992E+02   -.290E+02 -.346E+02 -.107E+03   0.510E+00 -.480E-01 0.641E+01   0.354E-02 -.422E-02 -.113E-02
   0.314E+02 -.372E+02 0.101E+03   -.323E+02 0.371E+02 -.109E+03   0.825E+00 0.482E-01 0.662E+01   0.276E-02 0.319E-02 -.104E-02
   -.368E-01 -.241E-01 0.835E+02   0.431E-01 0.264E-01 -.880E+02   -.654E-02 -.232E-02 0.374E+01   0.568E-04 0.141E-03 0.529E-02
   -.172E+01 0.153E+02 0.105E+03   0.184E+01 -.155E+02 -.112E+03   -.958E-01 0.141E+00 0.656E+01   -.129E-02 -.309E-02 0.779E-03
   0.172E+01 -.153E+02 0.105E+03   -.184E+01 0.155E+02 -.112E+03   0.951E-01 -.142E+00 0.656E+01   0.129E-02 0.295E-02 0.787E-03
   -.251E+03 -.172E+01 0.124E+03   0.269E+03 0.185E+01 -.137E+03   -.158E+02 -.851E-01 0.110E+02   0.358E-02 0.164E-02 0.329E-02
   -.314E+02 0.372E+02 0.102E+03   0.323E+02 -.371E+02 -.109E+03   -.825E+00 -.492E-01 0.662E+01   -.274E-02 -.338E-02 -.109E-02
   -.284E+02 -.347E+02 0.992E+02   0.290E+02 0.346E+02 -.106E+03   -.510E+00 0.478E-01 0.640E+01   -.359E-02 0.404E-02 -.104E-02
   0.359E+02 -.296E+02 0.138E+03   -.364E+02 0.293E+02 -.145E+03   0.470E+00 0.214E+00 0.631E+01   0.113E-02 0.391E-02 -.106E-01
   0.354E+02 0.282E+02 0.138E+03   -.359E+02 -.277E+02 -.145E+03   0.466E+00 -.416E+00 0.634E+01   0.113E-02 -.266E-02 -.109E-01
   0.653E+01 -.163E+01 0.107E+03   -.639E+01 0.175E+01 -.114E+03   -.111E+00 -.930E-01 0.630E+01   0.277E-02 -.101E-02 -.650E-02
   -.365E+00 -.194E+01 0.107E+03   0.408E+00 0.155E+01 -.114E+03   -.373E-01 0.304E+00 0.646E+01   0.166E-03 0.214E-02 -.716E-02
   0.374E+00 0.193E+01 0.107E+03   -.417E+00 -.154E+01 -.114E+03   0.364E-01 -.304E+00 0.646E+01   -.120E-03 -.204E-02 -.718E-02
   -.148E-03 0.368E-02 0.102E+03   0.160E-04 -.371E-02 -.109E+03   0.118E-03 0.703E-04 0.618E+01   0.101E-04 -.106E-03 -.385E-02
   -.355E+02 -.282E+02 0.138E+03   0.359E+02 0.277E+02 -.145E+03   -.467E+00 0.418E+00 0.634E+01   -.111E-02 0.281E-02 -.108E-01
   -.359E+02 0.295E+02 0.138E+03   0.364E+02 -.292E+02 -.146E+03   -.469E+00 -.216E+00 0.631E+01   -.119E-02 -.384E-02 -.107E-01
   -.651E+01 0.162E+01 0.107E+03   0.637E+01 -.173E+01 -.114E+03   0.113E+00 0.920E-01 0.630E+01   -.278E-02 0.803E-03 -.650E-02
   0.257E+02 0.162E+01 -.102E+03   -.261E+02 -.174E+01 0.111E+03   0.369E+00 0.972E-01 -.758E+01   0.395E-02 0.727E-03 -.101E-01
   0.491E+01 0.126E+02 -.939E+02   -.443E+01 -.121E+02 0.101E+03   -.440E+00 -.375E+00 -.616E+01   0.460E-02 0.258E-02 -.629E-02
   0.485E+01 -.124E+02 -.922E+02   -.439E+01 0.119E+02 0.991E+02   -.429E+00 0.446E+00 -.599E+01   0.434E-02 -.339E-02 -.586E-02
   0.683E-02 0.398E-02 -.107E+03   -.679E-02 -.475E-02 0.115E+03   0.280E-04 0.713E-03 -.714E+01   -.130E-04 0.102E-03 -.453E-02
   -.294E+00 0.517E+01 -.968E+02   0.286E+00 -.495E+01 0.104E+03   0.820E-02 -.206E+00 -.615E+01   -.301E-03 -.197E-03 -.384E-02
   0.305E+00 -.516E+01 -.968E+02   -.299E+00 0.494E+01 0.104E+03   -.727E-02 0.207E+00 -.615E+01   0.281E-03 0.954E-04 -.386E-02
   -.257E+02 -.159E+01 -.102E+03   0.261E+02 0.171E+01 0.111E+03   -.371E+00 -.956E-01 -.757E+01   -.395E-02 -.542E-03 -.101E-01
   -.483E+01 0.124E+02 -.922E+02   0.437E+01 -.119E+02 0.991E+02   0.431E+00 -.443E+00 -.599E+01   -.436E-02 0.331E-02 -.583E-02
   -.492E+01 -.125E+02 -.939E+02   0.444E+01 0.121E+02 0.101E+03   0.440E+00 0.376E+00 -.617E+01   -.456E-02 -.269E-02 -.632E-02
   0.439E+02 -.411E+02 -.132E+03   -.453E+02 0.419E+02 0.139E+03   0.120E+01 -.735E+00 -.631E+01   0.595E-02 0.260E-02 0.774E-02
   0.416E+02 0.409E+02 -.131E+03   -.428E+02 -.417E+02 0.138E+03   0.935E+00 0.745E+00 -.638E+01   0.662E-02 -.231E-02 0.835E-02
   0.109E+02 0.229E+00 -.105E+03   -.115E+02 -.262E+00 0.112E+03   0.571E+00 0.282E-01 -.642E+01   0.194E-02 -.465E-03 0.470E-02
   0.192E+01 -.785E+01 -.112E+03   -.206E+01 0.799E+01 0.120E+03   0.107E+00 -.139E+00 -.681E+01   0.920E-03 -.214E-04 0.555E-02
   -.186E+01 0.786E+01 -.112E+03   0.199E+01 -.800E+01 0.120E+03   -.103E+00 0.140E+00 -.681E+01   -.935E-03 0.150E-03 0.555E-02
   0.885E-02 -.651E-03 -.106E+03   -.961E-02 0.899E-03 0.114E+03   0.652E-03 -.140E-03 -.662E+01   -.986E-05 -.128E-03 0.229E-02
   -.417E+02 -.409E+02 -.131E+03   0.428E+02 0.417E+02 0.138E+03   -.939E+00 -.746E+00 -.637E+01   -.665E-02 0.246E-02 0.827E-02
   -.438E+02 0.411E+02 -.132E+03   0.452E+02 -.419E+02 0.139E+03   -.119E+01 0.734E+00 -.631E+01   -.593E-02 -.241E-02 0.785E-02
   -.109E+02 -.239E+00 -.105E+03   0.115E+02 0.273E+00 0.112E+03   -.568E+00 -.290E-01 -.642E+01   -.193E-02 0.111E-03 0.469E-02
   -.192E+01 -.328E+02 0.614E+02   0.206E+01 0.336E+02 -.651E+02   -.111E+00 -.675E+00 0.311E+01   -.692E-03 -.311E-02 0.371E-02
   0.193E+01 0.328E+02 0.615E+02   -.208E+01 -.336E+02 -.652E+02   0.114E+00 0.674E+00 0.311E+01   0.734E-03 0.324E-02 0.375E-02
   -.565E-01 -.139E-01 0.925E+02   0.627E-01 0.149E-01 -.985E+02   -.544E-02 -.853E-03 0.520E+01   0.666E-05 -.143E-03 0.279E-02
   0.223E+02 -.124E+02 0.104E+03   -.231E+02 0.126E+02 -.112E+03   0.623E+00 -.997E-01 0.701E+01   0.751E-02 -.263E-02 -.318E-03
   0.222E+02 0.126E+02 0.106E+03   -.230E+02 -.127E+02 -.115E+03   0.680E+00 0.990E-01 0.724E+01   0.679E-02 0.299E-02 0.132E-03
   0.954E+01 -.336E+00 0.104E+03   -.994E+01 0.332E+00 -.112E+03   0.333E+00 0.492E-02 0.666E+01   0.304E-02 -.473E-03 -.370E-03
   -.222E+02 -.126E+02 0.106E+03   0.230E+02 0.127E+02 -.115E+03   -.676E+00 -.991E-01 0.723E+01   -.681E-02 -.288E-02 0.144E-03
   -.223E+02 0.124E+02 0.104E+03   0.231E+02 -.126E+02 -.112E+03   -.623E+00 0.100E+00 0.701E+01   -.752E-02 0.276E-02 -.313E-03
   -.962E+01 0.327E+00 0.104E+03   0.100E+02 -.322E+00 -.112E+03   -.340E+00 -.591E-02 0.666E+01   -.305E-02 0.230E-03 -.393E-03
 -----------------------------------------------------------------------------------------------
   -.237E-02 -.151E-01 0.144E+02   0.258E-12 0.226E-12 -.426E-12   0.569E-03 0.451E-02 -.275E+01   -.868E-04 -.195E-03 0.174E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00821      5.61751      2.39718        -0.039186     -0.027010     -0.071210
     -0.00825      9.47782      2.39717         0.039836      0.022736     -0.068946
      3.83559      1.89554      2.34597        -0.151045     -0.033162     -0.002368
      3.77173      5.67413      2.40218        -0.054813     -0.071908      0.009494
      3.76620      9.42762      2.40208        -0.054899      0.075040      0.002022
      7.48616      1.87807      2.34590         0.147099      0.037409     -0.000700
      7.55524      5.66756      2.40208         0.055044     -0.075584      0.002766
      7.54973      9.42105      2.40219         0.054317      0.071594      0.009536
     -0.00419     -0.07041      0.11366         0.019895      0.047383      0.232004
      0.00417      3.84413      0.11347        -0.021598     -0.043196      0.238994
     -0.00001      7.54764      0.02770         0.000370     -0.001627     -0.124178
      3.76237     -0.00628     -0.01394        -0.051801     -0.037194     -0.009893
      3.76708      3.78182     -0.02143        -0.053262      0.042035      0.042198
      3.77105      7.54730     -0.00779        -0.003873      0.002566      0.049966
      7.55435     -0.00803     -0.02147         0.052207     -0.040738      0.043061
      7.55895      3.78024     -0.01408         0.054517      0.033657     -0.005330
      7.55036      7.54797     -0.00780         0.003858     -0.002156      0.049489
      1.85500     -0.00952      7.19891         0.018771     -0.161549      0.062998
      1.85246      3.78128      7.19939         0.027016      0.172489      0.050273
      1.87550      7.54850      7.18826        -0.034069      0.006699     -0.030225
      5.65944     -0.00567      7.19016        -0.014467     -0.088687      0.048748
      5.66201      3.77947      7.19016         0.012124      0.088853      0.048124
      5.66075      7.54762      7.18743         0.000440      0.000002     -0.021967
      9.46880     -0.00742      7.19935        -0.025095     -0.174498      0.050549
      9.46644      3.78327      7.19889        -0.020168      0.162155      0.062756
      9.44617      7.54666      7.18829         0.035578     -0.003109     -0.027767
      1.96451      1.88977      4.83347        -0.049296     -0.020976     -0.071536
      1.88316      5.66347      4.79218         0.027368     -0.005846     -0.107446
      1.88197      9.43617      4.78604         0.022128     -0.010509     -0.082151
      5.66067      1.88692      4.82017         0.001765     -0.000185      0.122240
      5.66028      5.66150      4.78747        -0.002795      0.025954     -0.008202
      5.66115      9.43376      4.78748         0.003257     -0.025835     -0.008163
      9.35692      1.88403      4.83341         0.046998      0.020389     -0.071470
      9.43945      5.65911      4.78605        -0.021940      0.009448     -0.082851
      9.43827      9.43175      4.79224        -0.029881      0.005109     -0.101985
      0.00005      1.88689      0.28340        -0.000211      0.000131     -0.345383
     -0.00634      5.69370      0.38078         0.012002      0.057018     -0.086653
      0.00637      9.40158      0.38084        -0.012075     -0.057070     -0.086983
      3.78425      1.88944      0.40689         0.129028     -0.003364     -0.113215
      3.77644      5.65679      0.41761         0.043591      0.019592     -0.005244
      3.77696      9.43907      0.41836         0.033864      0.003955      0.003224
      7.53724      1.88439      0.40693        -0.128685      0.002988     -0.114388
      7.54448      5.65618      0.41836        -0.033793     -0.003495      0.002720
      7.54499      9.43847      0.41760        -0.043423     -0.019857     -0.005116
     -0.02063     -0.06159      1.93255         0.042878     -0.152856     -0.155413
      0.02067      3.83538      1.93256        -0.043420      0.154788     -0.158285
     -0.00001      7.54767      1.94929        -0.000011     -0.000087      0.125694
      3.74376      0.01932      2.00045        -0.097201     -0.089224     -0.053029
      3.74925      3.76083      1.99942        -0.099025      0.059476     -0.033363
      3.77478      7.54829      1.98323        -0.006141      0.015638      0.012092
      7.57212      0.01302      1.99941         0.099569     -0.061121     -0.033401
      7.57764      3.75448      2.00046         0.097880      0.089924     -0.053555
      7.54665      7.54696      1.98322         0.006160     -0.015398      0.011888
      0.00004      1.88687      4.49430         0.000273      0.000045      0.391523
      0.00202      5.66052      4.38884        -0.001305     -0.007276      0.001715
     -0.00206      9.43469      4.38886         0.001202      0.007537      0.001051
      3.78475      1.88044      4.37539        -0.005883      0.027868     -0.012234
      3.77734      5.65951      4.37922         0.041302      0.022675      0.028814
      3.77648      9.43509      4.37849         0.024734     -0.011355      0.020178
      7.53666      1.89343      4.37545         0.006815     -0.028378     -0.012008
      7.54497      5.66015      4.37849        -0.024958      0.011308      0.020236
      7.54410      9.43576      4.37922        -0.041271     -0.022796      0.029003
      1.87885      1.90043      2.76603         0.062094     -0.042724     -0.071074
      1.90011      5.66014      2.81186         0.014038      0.069196      0.051630
      1.89517      9.44062      2.81042         0.013011     -0.050177      0.051183
      5.66081      1.88691      2.82334        -0.001221     -0.000220     -0.131419
      5.66122      5.65441      2.80500         0.014567     -0.052256      0.000005
      5.66023      9.44085      2.80501        -0.014591      0.052586     -0.000021
      9.44253      1.87331      2.76619        -0.059898      0.042534     -0.072648
      9.42627      5.65470      2.81043        -0.013514      0.050103      0.051042
      9.42127      9.43517      2.81184        -0.012705     -0.068974      0.051410
      1.89290      0.00715      5.18516         0.065395     -0.066987      0.079154
      1.89416      3.76789      5.18542         0.074839      0.050781      0.076507
      1.88998      7.54834      5.20073         0.012597      0.010251      0.074885
      5.66263      0.00415      5.20027         0.000973     -0.043861      0.058564
      5.65879      3.76967      5.20028        -0.001065      0.043881      0.058726
      5.66072      7.54763      5.20193         0.000041     -0.000069      0.005406
      9.42725      0.00600      5.18542        -0.074772     -0.052298      0.076456
      9.42852      3.76660      5.18512        -0.064955      0.068489      0.079514
      9.43146      7.54689      5.20071        -0.012396     -0.009942      0.075157
      1.87427      1.88788      6.75769         0.034839     -0.013501      0.082525
      1.88810      5.65555      6.76938        -0.021737     -0.008237      0.078537
      1.88779      9.44009      6.76903        -0.023414      0.021905      0.075705
      5.66072      1.88691      6.77111         0.000082      0.000140      0.046307
      5.66076      5.65950      6.77101         0.001855     -0.018280      0.034792
      5.66067      9.43576      6.77100        -0.001698      0.018073      0.034774
      9.44716      1.88597      6.75766        -0.034842      0.013064      0.083438
      9.43364      5.65514      6.76903         0.023609     -0.021933      0.075766
      9.43333      9.43971      6.76935         0.021645      0.008067      0.078488
      1.89027     -0.00487      9.16793        -0.027040     -0.086728     -0.059493
      1.89109      3.77972      9.16723        -0.029683      0.096360     -0.069435
      1.89513      7.54592      9.16306        -0.003241     -0.001431     -0.046402
      5.66019      0.00059      9.16959        -0.013496     -0.022506     -0.006313
      5.66128      3.77324      9.16959         0.012942      0.022869     -0.006361
      5.66072      7.54763      9.16662         0.000011     -0.000049     -0.004977
      9.43027     -0.00591      9.16723         0.030954     -0.096466     -0.068519
      9.43120      3.77873      9.16794         0.026477      0.086683     -0.060883
      9.42632      7.54937      9.16307         0.003525      0.001406     -0.046468
     -0.00085      0.01959      7.58602         0.013552      0.014620     -0.113612
      0.00080      3.75423      7.58596        -0.013185     -0.014710     -0.113425
      0.00001      7.54763      7.58312         0.000027     -0.000037     -0.095248
      3.77354      0.00459      7.59871        -0.056240      0.037909      0.006816
      3.77387      3.76952      7.59841        -0.040169     -0.034576      0.003351
      3.77571      7.54768      7.59837        -0.015486      0.001821     -0.021068
      7.54757      0.00430      7.59839         0.040366      0.034590      0.003091
      7.54793      3.76923      7.59871         0.055812     -0.037833      0.006355
      7.54572      7.54758      7.59838         0.015799     -0.001950     -0.020915
 -----------------------------------------------------------------------------------
    total drift:                               -0.002854      0.000824     -0.201768


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.89193788 eV

  energy  without entropy=    -1172.89193788  energy(sigma->0) =    -1172.89193788
 
 d Force = 0.2798753E-01[ 0.227E-01, 0.333E-01]  d Energy = 0.2791328E-01 0.742E-04
 d Force =-0.8715010E+00[-0.968E+00,-0.775E+00]  d Ewald  =-0.8715246E+00 0.236E-04


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


    POTLOK:  cpu time    2.7517: real time    2.7751


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.027913  1 .order   -0.027988   -0.033261   -0.022714
  (g-gl).g = 0.467E-01      g.g   = 0.500E-01  gl.gl    = 0.275E+00
 g(Force)  = 0.500E-01   g(Stress)= 0.000E+00 ortho     =-0.191E-02
 gamma     =   0.16977
 trial     =   0.66903
 opt step  =   2.36246  (harmonic =   2.10988) maximal distance =0.02439634
 next E    = -1172.919481   (d E  =  -0.05546)


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


    WAVPRE:  cpu time    0.0385: real time    9.1736
    FEWALD:  cpu time    0.0439: real time    0.0439

 real space projection operators:
  total allocation   :      26220.33 KBytes
  max/ min on nodes  :       2194.09       2171.50

    ORTHCH:  cpu time    0.3693: real time    0.3710
     LOOP+:  cpu time  556.3030: real time  575.0088


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


    POTLOK:  cpu time    0.3135: real time    1.4941
    SETDIJ:  cpu time    2.4027: real time    2.4473
     EDDAV:  cpu time   58.2012: real time   59.1103
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1220: real time    0.1229
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0421: real time   63.1772

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.2744046E+00  (-0.1272588E+01)
 number of electron     851.9999724 magnetization       3.9999995
 augmentation part      163.9747359 magnetization       0.8727147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.61508273
  -exchange      EXHF   =      2657.47716212
  -V(xc)+E(xc)   XCENC  =      3212.33003539
  PAW double counting   =    103342.78010175  -102391.48080397
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.74530139
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.61753466 eV

  energy without entropy =    -1172.61753466  energy(sigma->0) =    -1172.61753466
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3210: real time    0.3215
    SETDIJ:  cpu time    2.4709: real time    2.4721
     EDDAV:  cpu time   59.8653: real time   60.8875
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1250
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7843: real time   63.8083

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.2800622E+00  (-0.1439899E+00)
 number of electron     851.9999722 magnetization       3.9999997
 augmentation part      163.9731491 magnetization       0.8711580

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.28753931
  -exchange      EXHF   =      2657.46220215
  -V(xc)+E(xc)   XCENC  =      3212.30265341
  PAW double counting   =    103343.60921335  -102392.32922217
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.29125851
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.89759690 eV

  energy without entropy =    -1172.89759690  energy(sigma->0) =    -1172.89759690
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3185: real time    0.3212
    SETDIJ:  cpu time    2.4486: real time    2.4696
     EDDAV:  cpu time   61.6188: real time   62.1993
       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   64.5122: real time   65.1189

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.1891449E-01  (-0.1524198E-01)
 number of electron     851.9999720 magnetization       3.9999996
 augmentation part      163.9703188 magnetization       0.8729265

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.53284419
  -exchange      EXHF   =      2657.52318127
  -V(xc)+E(xc)   XCENC  =      3212.30852140
  PAW double counting   =    103342.97668796  -102391.67828119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.15013082
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91651139 eV

  energy without entropy =    -1172.91651139  energy(sigma->0) =    -1172.91651139
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3229: real time    0.3263
    SETDIJ:  cpu time    2.4406: real time    2.4497
     EDDAV:  cpu time   58.1582: real time   58.6477
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1235: real time    0.1239
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0475: real time   61.5499

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.8958652E-03  (-0.1517242E-02)
 number of electron     851.9999720 magnetization       3.9999996
 augmentation part      163.9698921 magnetization       0.8713573

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.73133830
  -exchange      EXHF   =      2657.51790482
  -V(xc)+E(xc)   XCENC  =      3212.31256603
  PAW double counting   =    103342.03794359  -102390.71621762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.97282824
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91561552 eV

  energy without entropy =    -1172.91561552  energy(sigma->0) =    -1172.91561552
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3154: real time    0.3198
    SETDIJ:  cpu time    2.4282: real time    2.4457
     EDDAV:  cpu time   57.7511: real time   58.4797
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1200
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6150: real time   61.3676

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.2249212E-03  (-0.2552973E-03)
 number of electron     851.9999719 magnetization       3.9999996
 augmentation part      163.9701196 magnetization       0.8727607

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.79650476
  -exchange      EXHF   =      2657.50309673
  -V(xc)+E(xc)   XCENC  =      3212.31327574
  PAW double counting   =    103341.67117320  -102390.32937869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.91340701
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91539060 eV

  energy without entropy =    -1172.91539060  energy(sigma->0) =    -1172.91539060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3200
    SETDIJ:  cpu time    2.4456: real time    2.4522
     EDDAV:  cpu time   59.7759: real time   60.6042
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1214
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.6626: real time   63.5000

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.2167448E-04  (-0.7422282E-04)
 number of electron     851.9999719 magnetization       3.9999996
 augmentation part      163.9706873 magnetization       0.8726844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.80410100
  -exchange      EXHF   =      2657.50266016
  -V(xc)+E(xc)   XCENC  =      3212.31334702
  PAW double counting   =    103341.48068932  -102390.13449663
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.90982198
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91536893 eV

  energy without entropy =    -1172.91536893  energy(sigma->0) =    -1172.91536893
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3194
    SETDIJ:  cpu time    2.4430: real time    2.4465
     EDDAV:  cpu time   59.8085: real time   60.5277
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1259: real time    0.1263
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.6985: real time   63.4223

 eigenvalue-minimisations  :  2872
 total energy-change (2. order) : 0.6850634E-05  (-0.1767743E-04)
 number of electron     851.9999719 magnetization       3.9999996
 augmentation part      163.9706361 magnetization       0.8727727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.80864735
  -exchange      EXHF   =      2657.50244550
  -V(xc)+E(xc)   XCENC  =      3212.31338440
  PAW double counting   =    103341.18211947  -102389.83810532
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.90291297
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91536208 eV

  energy without entropy =    -1172.91536208  energy(sigma->0) =    -1172.91536208
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     13(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3276: real time    0.3317
    SETDIJ:  cpu time    2.4705: real time    2.4815
     EDDAV:  cpu time   59.5087: real time   60.0753
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.3077: real time   62.8894

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.4022368E-05  (-0.2822888E-05)
 number of electron     851.9999719 magnetization       3.9999996
 augmentation part      163.9706361 magnetization       0.8727727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57929.18076870
  -Hartree energ DENC   =    -26050.80955320
  -exchange      EXHF   =      2657.50215905
  -V(xc)+E(xc)   XCENC  =      3212.31327377
  PAW double counting   =    103341.01718432  -102389.67514874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.89962743
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91535805 eV

  energy without entropy =    -1172.91535805  energy(sigma->0) =    -1172.91535805
  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 -72.1785       2 -72.1777       3 -72.4865       4 -72.5327       5 -72.5194
       6 -72.4868       7 -72.5198       8 -72.5322       9 -72.0539      10 -72.0551
      11 -72.2860      12 -72.5214      13 -72.5303      14 -72.5188      15 -72.5295
      16 -72.5218      17 -72.5187      18 -72.4520      19 -72.4549      20 -72.5373
      21 -72.5479      22 -72.5487      23 -72.5225      24 -72.4543      25 -72.4522
      26 -72.5375      27 -72.5965      28 -72.5035      29 -72.4924      30 -72.6137
      31 -72.5267      32 -72.5262      33 -72.5966      34 -72.4927      35 -72.5031
      36 -64.9978      37 -64.1383      38 -64.1357      39 -64.2682      40 -64.2163
      41 -64.1964      42 -64.2674      43 -64.1973      44 -64.2155      45 -63.8399
      46 -63.8398      47 -63.8104      48 -64.3031      49 -64.3150      50 -64.1903
      51 -64.3150      52 -64.3031      53 -64.1898      54 -65.2620      55 -64.1299
      56 -64.1299      57 -64.3945      58 -64.2052      59 -64.1860      60 -64.3954
      61 -64.1867      62 -64.2049      63 -65.1998      64 -64.1827      65 -64.1724
      66 -64.4620      67 -64.1845      68 -64.1843      69 -65.2004      70 -64.1731
      71 -64.1820      72 -64.1696      73 -64.1792      74 -64.1610      75 -64.2408
      76 -64.2415      77 -64.1905      78 -64.1789      79 -64.1703      80 -64.1608
      81 -64.3060      82 -64.2091      83 -64.2047      84 -64.3050      85 -64.2214
      86 -64.2208      87 -64.3061      88 -64.2052      89 -64.2089      90 -64.0946
      91 -64.1063      92 -64.1652      93 -64.1855      94 -64.1862      95 -64.1642
      96 -64.1053      97 -64.0952      98 -64.1654      99 -64.0447     100 -64.0452
     101 -64.1524     102 -64.1510     103 -64.1547     104 -64.1641     105 -64.1534
     106 -64.1517     107 -64.1640
 
 
 
 E-fermi :   2.4090     XC(G=0):  -8.7466     alpha+bet :-12.3988

 Fermi energy:         2.4090410479

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5816      1.00000
      2     -58.5418      1.00000
      3     -58.5412      1.00000
      4     -58.5165      1.00000
      5     -58.5151      1.00000
      6     -58.5059      1.00000
      7     -58.5037      1.00000
      8     -58.4975      1.00000
      9     -58.4971      1.00000
     10     -58.4956      1.00000
     11     -58.4937      1.00000
     12     -58.4882      1.00000
     13     -58.4857      1.00000
     14     -58.4844      1.00000
     15     -58.4830      1.00000
     16     -58.4802      1.00000
     17     -58.4751      1.00000
     18     -58.4729      1.00000
     19     -58.4686      1.00000
     20     -58.4634      1.00000
     21     -58.4602      1.00000
     22     -58.4587      1.00000
     23     -58.4502      1.00000
     24     -58.4498      1.00000
     25     -58.4440      1.00000
     26     -58.4429      1.00000
     27     -58.4151      1.00000
     28     -58.4146      1.00000
     29     -58.4114      1.00000
     30     -58.4112      1.00000
     31     -58.2641      1.00000
     32     -58.1603      1.00000
     33     -58.1595      1.00000
     34     -58.0346      1.00000
     35     -58.0332      1.00000
     36     -33.3727      1.00000
     37     -33.3384      1.00000
     38     -33.3292      1.00000
     39     -33.3251      1.00000
     40     -33.3155      1.00000
     41     -33.3083      1.00000
     42     -33.2985      1.00000
     43     -33.2883      1.00000
     44     -33.2867      1.00000
     45     -33.2753      1.00000
     46     -33.2752      1.00000
     47     -33.2585      1.00000
     48     -33.2561      1.00000
     49     -33.2448      1.00000
     50     -33.2407      1.00000
     51     -33.2364      1.00000
     52     -33.2358      1.00000
     53     -33.2330      1.00000
     54     -33.2156      1.00000
     55     -33.2142      1.00000
     56     -33.2100      1.00000
     57     -33.1978      1.00000
     58     -33.1972      1.00000
     59     -33.1944      1.00000
     60     -33.1882      1.00000
     61     -33.1821      1.00000
     62     -33.1742      1.00000
     63     -33.1659      1.00000
     64     -33.1576      1.00000
     65     -33.1477      1.00000
     66     -33.1455      1.00000
     67     -33.1324      1.00000
     68     -33.1303      1.00000
     69     -33.1292      1.00000
     70     -33.1265      1.00000
     71     -33.1192      1.00000
     72     -33.1185      1.00000
     73     -33.1169      1.00000
     74     -33.1163      1.00000
     75     -33.1105      1.00000
     76     -33.1066      1.00000
     77     -33.1008      1.00000
     78     -33.0971      1.00000
     79     -33.0966      1.00000
     80     -33.0959      1.00000
     81     -33.0940      1.00000
     82     -33.0914      1.00000
     83     -33.0887      1.00000
     84     -33.0879      1.00000
     85     -33.0872      1.00000
     86     -33.0822      1.00000
     87     -33.0664      1.00000
     88     -33.0644      1.00000
     89     -33.0576      1.00000
     90     -33.0516      1.00000
     91     -33.0467      1.00000
     92     -33.0422      1.00000
     93     -33.0402      1.00000
     94     -33.0385      1.00000
     95     -33.0326      1.00000
     96     -33.0278      1.00000
     97     -33.0243      1.00000
     98     -33.0205      1.00000
     99     -33.0177      1.00000
    100     -32.9950      1.00000
    101     -32.9943      1.00000
    102     -32.9912      1.00000
    103     -32.9906      1.00000
    104     -32.9884      1.00000
    105     -32.9883      1.00000
    106     -32.9863      1.00000
    107     -32.9818      1.00000
    108     -32.9754      1.00000
    109     -32.9705      1.00000
    110     -32.9692      1.00000
    111     -32.9678      1.00000
    112     -32.9645      1.00000
    113     -32.9612      1.00000
    114     -32.9558      1.00000
    115     -32.9557      1.00000
    116     -32.9524      1.00000
    117     -32.9517      1.00000
    118     -32.9474      1.00000
    119     -32.9353      1.00000
    120     -32.9307      1.00000
    121     -32.9250      1.00000
    122     -32.9180      1.00000
    123     -32.9149      1.00000
    124     -32.9088      1.00000
    125     -32.9074      1.00000
    126     -32.9049      1.00000
    127     -32.9012      1.00000
    128     -32.8997      1.00000
    129     -32.8940      1.00000
    130     -32.8332      1.00000
    131     -32.7752      1.00000
    132     -32.7736      1.00000
    133     -32.7235      1.00000
    134     -32.7173      1.00000
    135     -32.6663      1.00000
    136     -32.6537      1.00000
    137     -32.6057      1.00000
    138     -32.6031      1.00000
    139     -32.5889      1.00000
    140     -32.5803      1.00000
    141     -17.4788      1.00000
    142     -17.1425      1.00000
    143     -17.1361      1.00000
    144     -16.9942      1.00000
    145     -16.9214      1.00000
    146     -16.8025      1.00000
    147     -16.7702      1.00000
    148     -16.7672      1.00000
    149     -16.6645      1.00000
    150     -16.6353      1.00000
    151     -16.6125      1.00000
    152     -16.5763      1.00000
    153     -16.5343      1.00000
    154     -16.4393      1.00000
    155     -16.3131      1.00000
    156     -16.2981      1.00000
    157     -16.2539      1.00000
    158     -16.2522      1.00000
    159     -16.1090      1.00000
    160     -16.0802      1.00000
    161     -16.0250      1.00000
    162     -16.0151      1.00000
    163     -16.0140      1.00000
    164     -16.0064      1.00000
    165     -16.0028      1.00000
    166     -15.9932      1.00000
    167     -15.9672      1.00000
    168     -15.9654      1.00000
    169     -15.9480      1.00000
    170     -15.9429      1.00000
    171     -15.9176      1.00000
    172     -15.9134      1.00000
    173     -15.9026      1.00000
    174     -15.9009      1.00000
    175     -15.8866      1.00000
    176     -15.8776      1.00000
    177     -15.8716      1.00000
    178     -15.8654      1.00000
    179     -15.8540      1.00000
    180     -15.8110      1.00000
    181     -15.8067      1.00000
    182     -15.7554      1.00000
    183     -15.7508      1.00000
    184     -15.7340      1.00000
    185     -15.6892      1.00000
    186     -15.6770      1.00000
    187     -15.6726      1.00000
    188     -15.6415      1.00000
    189     -15.6330      1.00000
    190     -15.6320      1.00000
    191     -15.6268      1.00000
    192     -15.6039      1.00000
    193     -15.6037      1.00000
    194     -15.5964      1.00000
    195     -15.5542      1.00000
    196     -15.5527      1.00000
    197     -15.5502      1.00000
    198     -15.5463      1.00000
    199     -15.5393      1.00000
    200     -15.5246      1.00000
    201     -15.5037      1.00000
    202     -15.4924      1.00000
    203     -15.4910      1.00000
    204     -15.4646      1.00000
    205     -15.4620      1.00000
    206     -15.4189      1.00000
    207     -15.4024      1.00000
    208     -15.3943      1.00000
    209     -15.3769      1.00000
    210     -15.3678      1.00000
    211     -15.1047      1.00000
    212     -15.0157      1.00000
    213      -3.0811      1.00000
    214      -3.0640      1.00000
    215      -3.0608      1.00000
    216      -3.0485      1.00000
    217      -3.0415      1.00000
    218      -3.0329      1.00000
    219      -3.0017      1.00000
    220      -2.9973      1.00000
    221      -2.9954      1.00000
    222      -2.9707      1.00000
    223      -2.9611      1.00000
    224      -2.9586      1.00000
    225      -2.9548      1.00000
    226      -2.9280      1.00000
    227      -2.9269      1.00000
    228      -2.9126      1.00000
    229      -2.8636      1.00000
    230      -2.8468      1.00000
    231      -2.8462      1.00000
    232      -2.8189      1.00000
    233      -2.7396      1.00000
    234      -2.7090      1.00000
    235      -2.6282      1.00000
    236      -2.6177      1.00000
    237      -2.5394      1.00000
    238      -2.5033      1.00000
    239      -2.4684      1.00000
    240      -2.3932      1.00000
    241      -2.3723      1.00000
    242      -2.2970      1.00000
    243      -2.2616      1.00000
    244      -2.2613      1.00000
    245      -2.2046      1.00000
    246      -2.0829      1.00000
    247      -2.0694      1.00000
    248      -2.0563      1.00000
    249      -2.0207      1.00000
    250      -1.9922      1.00000
    251      -1.9670      1.00000
    252      -1.9668      1.00000
    253      -1.9636      1.00000
    254      -1.9517      1.00000
    255      -1.9324      1.00000
    256      -1.9309      1.00000
    257      -1.9304      1.00000
    258      -1.9030      1.00000
    259      -1.9028      1.00000
    260      -1.8965      1.00000
    261      -1.8962      1.00000
    262      -1.8838      1.00000
    263      -1.8806      1.00000
    264      -1.8648      1.00000
    265      -1.8328      1.00000
    266      -1.8115      1.00000
    267      -1.7957      1.00000
    268      -1.7944      1.00000
    269      -1.7912      1.00000
    270      -1.7602      1.00000
    271      -1.7267      1.00000
    272      -1.7239      1.00000
    273      -1.6748      1.00000
    274      -1.6629      1.00000
    275      -1.6206      1.00000
    276      -1.5265      1.00000
    277      -1.4935      1.00000
    278      -1.4844      1.00000
    279      -1.4681      1.00000
    280      -1.4625      1.00000
    281      -1.4503      1.00000
    282      -1.4336      1.00000
    283      -1.4278      1.00000
    284      -1.3883      1.00000
    285      -1.3397      1.00000
    286      -1.3374      1.00000
    287      -1.3345      1.00000
    288      -1.2963      1.00000
    289      -1.2711      1.00000
    290      -1.2557      1.00000
    291      -1.2405      1.00000
    292      -1.2369      1.00000
    293      -1.2320      1.00000
    294      -1.2198      1.00000
    295      -1.2086      1.00000
    296      -1.1979      1.00000
    297      -1.1979      1.00000
    298      -1.1872      1.00000
    299      -1.1682      1.00000
    300      -1.1553      1.00000
    301      -1.1452      1.00000
    302      -1.1360      1.00000
    303      -1.1246      1.00000
    304      -1.1175      1.00000
    305      -1.1066      1.00000
    306      -1.1059      1.00000
    307      -1.1028      1.00000
    308      -1.0858      1.00000
    309      -1.0791      1.00000
    310      -1.0621      1.00000
    311      -1.0474      1.00000
    312      -1.0395      1.00000
    313      -1.0328      1.00000
    314      -1.0297      1.00000
    315      -1.0087      1.00000
    316      -1.0060      1.00000
    317      -0.9861      1.00000
    318      -0.9536      1.00000
    319      -0.9105      1.00000
    320      -0.8472      1.00000
    321      -0.8452      1.00000
    322      -0.8269      1.00000
    323      -0.8203      1.00000
    324      -0.7348      1.00000
    325      -0.7288      1.00000
    326      -0.7254      1.00000
    327      -0.5660      1.00000
    328      -0.5162      1.00000
    329      -0.5149      1.00000
    330      -0.3965      1.00000
    331      -0.2807      1.00000
    332      -0.2717      1.00000
    333      -0.2439      1.00000
    334      -0.2072      1.00000
    335      -0.1959      1.00000
    336      -0.1498      1.00000
    337      -0.1416      1.00000
    338      -0.1340      1.00000
    339      -0.1320      1.00000
    340      -0.1310      1.00000
    341      -0.1226      1.00000
    342      -0.1092      1.00000
    343      -0.1000      1.00000
    344      -0.0838      1.00000
    345      -0.0781      1.00000
    346      -0.0208      1.00000
    347      -0.0105      1.00000
    348      -0.0093      1.00000
    349       0.0417      1.00000
    350       0.1004      1.00000
    351       0.2018      1.00000
    352       0.3242      1.00000
    353       0.3271      1.00000
    354       0.3591      1.00000
    355       0.3835      1.00000
    356       0.4098      1.00000
    357       0.4256      1.00000
    358       0.4299      1.00000
    359       0.4413      1.00000
    360       0.4511      1.00000
    361       0.4585      1.00000
    362       0.4844      1.00000
    363       0.5034      1.00000
    364       0.5199      1.00000
    365       0.5312      1.00000
    366       0.5401      1.00000
    367       0.5601      1.00000
    368       0.5783      1.00000
    369       0.5955      1.00000
    370       0.6347      1.00000
    371       0.6401      1.00000
    372       0.6768      1.00000
    373       0.6965      1.00000
    374       0.7389      1.00000
    375       0.7425      1.00000
    376       0.7952      1.00000
    377       0.8634      1.00000
    378       0.8807      1.00000
    379       0.9735      1.00000
    380       0.9902      1.00000
    381       1.0753      1.00000
    382       1.0822      1.00000
    383       1.0956      1.00000
    384       1.1381      1.00000
    385       1.1773      1.00000
    386       1.1826      1.00000
    387       1.1880      1.00000
    388       1.2288      1.00000
    389       1.2404      1.00000
    390       1.2633      1.00000
    391       1.2687      1.00000
    392       1.2703      1.00000
    393       1.2864      1.00000
    394       1.2871      1.00000
    395       1.2987      1.00000
    396       1.3071      1.00000
    397       1.3140      1.00000
    398       1.3274      1.00000
    399       1.3659      1.00000
    400       1.3739      1.00000
    401       1.3848      1.00000
    402       1.4024      1.00000
    403       1.4054      1.00000
    404       1.4254      1.00000
    405       1.4449      1.00000
    406       1.4558      1.00000
    407       1.4612      1.00000
    408       1.4653      1.00000
    409       1.5082      1.00000
    410       1.5173      1.00000
    411       1.6054      1.00000
    412       1.6434      1.00000
    413       1.6716      1.00000
    414       1.6922      1.00000
    415       1.7799      1.00000
    416       1.8263      1.00000
    417       1.8805      1.00000
    418       1.8919      1.00000
    419       1.8936      1.00000
    420       1.9089      1.00000
    421       1.9243      1.00000
    422       1.9454      1.00000
    423       2.0147      1.00000
    424       2.0149      1.00000
    425       2.0453      1.00000
    426       2.0492      1.00000
    427       2.0519      1.00000
    428       2.0549      1.00000
    429       5.9070      0.00000
    430       6.2756      0.00000
    431       6.3424      0.00000
    432       6.7196      0.00000
    433       6.8291      0.00000
    434       6.8346      0.00000
    435       6.8352      0.00000
    436       6.8884      0.00000
    437       6.8938      0.00000
    438       6.8946      0.00000
    439       6.8985      0.00000
    440       6.9199      0.00000
    441       7.0166      0.00000
    442       7.0195      0.00000
    443       7.0314      0.00000
    444       7.0321      0.00000
    445       7.0332      0.00000
    446       7.0369      0.00000
    447       7.0729      0.00000
    448       7.0912      0.00000
    449       7.1000      0.00000
    450       7.1101      0.00000
    451       7.1225      0.00000
    452       7.1290      0.00000
    453       7.1391      0.00000
    454       7.1411      0.00000
    455       7.1809      0.00000
    456       7.2033      0.00000
    457       7.2270      0.00000
    458       7.2338      0.00000
    459       7.2377      0.00000
    460       7.2437      0.00000
    461       7.2477      0.00000
    462       7.2687      0.00000
    463       7.3058      0.00000
    464       7.3145      0.00000
    465       7.3282      0.00000
    466       7.3319      0.00000
    467       7.3470      0.00000
    468       7.3542      0.00000
    469       7.3655      0.00000
    470       7.4235      0.00000
    471       7.4318      0.00000
    472       7.4321      0.00000
    473       7.4458      0.00000
    474       7.4474      0.00000
    475       7.4499      0.00000
    476       7.4640      0.00000
    477       7.4653      0.00000
    478       7.4731      0.00000
    479       7.4784      0.00000
    480       7.5016      0.00000
    481       7.5069      0.00000
    482       7.5077      0.00000
    483       7.5205      0.00000
    484       7.5426      0.00000
    485       7.5501      0.00000
    486       7.5625      0.00000
    487       7.6033      0.00000
    488       7.6280      0.00000
    489       7.6616      0.00000
    490       7.6727      0.00000
    491       7.7142      0.00000
    492       7.7488      0.00000
    493       7.7665      0.00000
    494       7.7802      0.00000
    495       7.7969      0.00000
    496       7.8329      0.00000
    497       7.8381      0.00000
    498       7.8508      0.00000
    499       7.8606      0.00000
    500       7.8928      0.00000
    501       7.9096      0.00000
    502       7.9423      0.00000
    503       7.9616      0.00000
    504       7.9868      0.00000
    505       8.0018      0.00000
    506       8.0430      0.00000
    507       8.0793      0.00000
    508       8.1439      0.00000
    509       8.1926      0.00000
    510       8.2264      0.00000
    511       8.2362      0.00000
    512       8.2714      0.00000
    513       8.3162      0.00000
    514       8.3271      0.00000
    515       8.3524      0.00000
    516       8.3640      0.00000
    517       8.4032      0.00000
    518       8.4055      0.00000
    519       8.4120      0.00000
    520       8.4133      0.00000
    521       8.4313      0.00000
    522       8.4370      0.00000
    523       8.4685      0.00000
    524       8.4721      0.00000
    525       8.4859      0.00000
    526       8.5203      0.00000
    527       8.5277      0.00000
    528       8.6080      0.00000
    529       8.6560      0.00000
    530       8.6597      0.00000
    531       8.6848      0.00000
    532       8.7315      0.00000
    533       8.7685      0.00000
    534       8.7758      0.00000
    535       8.8655      0.00000
    536       8.9118      0.00000
    537       9.0611      0.00000
    538       9.0721      0.00000
    539       9.0938      0.00000
    540       9.1354      0.00000
    541       9.1420      0.00000
    542       9.1876      0.00000
    543       9.1910      0.00000
    544       9.2387      0.00000
    545       9.2527      0.00000
    546       9.5816      0.00000
    547       9.6379      0.00000
    548       9.6806      0.00000
    549       9.7038      0.00000
    550       9.7378      0.00000
    551       9.7542      0.00000
    552       9.7574      0.00000
    553       9.8048      0.00000
    554       9.8254      0.00000
    555       9.8331      0.00000
    556       9.8353      0.00000
    557       9.8707      0.00000
    558       9.8881      0.00000
    559       9.9411      0.00000
    560       9.9752      0.00000
    561       9.9929      0.00000
    562      10.0016      0.00000
    563      10.0348      0.00000
    564      10.0413      0.00000
    565      10.0465      0.00000
    566      10.0673      0.00000
    567      10.0969      0.00000
    568      10.1252      0.00000
 Fermi energy:         2.4090410479

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5921      1.00000
      2     -58.5912      1.00000
      3     -58.5838      1.00000
      4     -58.5177      1.00000
      5     -58.5159      1.00000
      6     -58.5066      1.00000
      7     -58.5059      1.00000
      8     -58.5001      1.00000
      9     -58.4996      1.00000
     10     -58.4980      1.00000
     11     -58.4978      1.00000
     12     -58.4944      1.00000
     13     -58.4893      1.00000
     14     -58.4867      1.00000
     15     -58.4865      1.00000
     16     -58.4818      1.00000
     17     -58.4805      1.00000
     18     -58.4766      1.00000
     19     -58.4737      1.00000
     20     -58.4725      1.00000
     21     -58.4692      1.00000
     22     -58.4641      1.00000
     23     -58.4615      1.00000
     24     -58.4597      1.00000
     25     -58.4515      1.00000
     26     -58.4512      1.00000
     27     -58.4178      1.00000
     28     -58.4173      1.00000
     29     -58.4141      1.00000
     30     -58.4138      1.00000
     31     -58.2654      1.00000
     32     -58.1575      1.00000
     33     -58.1566      1.00000
     34     -58.0656      1.00000
     35     -58.0643      1.00000
     36     -33.3811      1.00000
     37     -33.3532      1.00000
     38     -33.3411      1.00000
     39     -33.3348      1.00000
     40     -33.3299      1.00000
     41     -33.3167      1.00000
     42     -33.3128      1.00000
     43     -33.2901      1.00000
     44     -33.2894      1.00000
     45     -33.2814      1.00000
     46     -33.2770      1.00000
     47     -33.2745      1.00000
     48     -33.2651      1.00000
     49     -33.2610      1.00000
     50     -33.2514      1.00000
     51     -33.2507      1.00000
     52     -33.2394      1.00000
     53     -33.2376      1.00000
     54     -33.2331      1.00000
     55     -33.2311      1.00000
     56     -33.2188      1.00000
     57     -33.2117      1.00000
     58     -33.2058      1.00000
     59     -33.1973      1.00000
     60     -33.1969      1.00000
     61     -33.1918      1.00000
     62     -33.1859      1.00000
     63     -33.1748      1.00000
     64     -33.1644      1.00000
     65     -33.1629      1.00000
     66     -33.1517      1.00000
     67     -33.1516      1.00000
     68     -33.1408      1.00000
     69     -33.1398      1.00000
     70     -33.1339      1.00000
     71     -33.1288      1.00000
     72     -33.1276      1.00000
     73     -33.1267      1.00000
     74     -33.1238      1.00000
     75     -33.1153      1.00000
     76     -33.1118      1.00000
     77     -33.1089      1.00000
     78     -33.1067      1.00000
     79     -33.1010      1.00000
     80     -33.0989      1.00000
     81     -33.0975      1.00000
     82     -33.0959      1.00000
     83     -33.0943      1.00000
     84     -33.0911      1.00000
     85     -33.0904      1.00000
     86     -33.0876      1.00000
     87     -33.0742      1.00000
     88     -33.0725      1.00000
     89     -33.0705      1.00000
     90     -33.0631      1.00000
     91     -33.0615      1.00000
     92     -33.0496      1.00000
     93     -33.0471      1.00000
     94     -33.0434      1.00000
     95     -33.0430      1.00000
     96     -33.0399      1.00000
     97     -33.0290      1.00000
     98     -33.0218      1.00000
     99     -33.0198      1.00000
    100     -33.0025      1.00000
    101     -33.0021      1.00000
    102     -32.9992      1.00000
    103     -32.9968      1.00000
    104     -32.9935      1.00000
    105     -32.9922      1.00000
    106     -32.9914      1.00000
    107     -32.9913      1.00000
    108     -32.9776      1.00000
    109     -32.9756      1.00000
    110     -32.9744      1.00000
    111     -32.9720      1.00000
    112     -32.9693      1.00000
    113     -32.9691      1.00000
    114     -32.9617      1.00000
    115     -32.9599      1.00000
    116     -32.9593      1.00000
    117     -32.9573      1.00000
    118     -32.9508      1.00000
    119     -32.9388      1.00000
    120     -32.9328      1.00000
    121     -32.9326      1.00000
    122     -32.9214      1.00000
    123     -32.9205      1.00000
    124     -32.9141      1.00000
    125     -32.9120      1.00000
    126     -32.9068      1.00000
    127     -32.9060      1.00000
    128     -32.9019      1.00000
    129     -32.8994      1.00000
    130     -32.8345      1.00000
    131     -32.7741      1.00000
    132     -32.7727      1.00000
    133     -32.7443      1.00000
    134     -32.7255      1.00000
    135     -32.6847      1.00000
    136     -32.6748      1.00000
    137     -32.6298      1.00000
    138     -32.6271      1.00000
    139     -32.6038      1.00000
    140     -32.5944      1.00000
    141     -17.2038      1.00000
    142     -16.8414      1.00000
    143     -16.8321      1.00000
    144     -16.7919      1.00000
    145     -16.7344      1.00000
    146     -16.6317      1.00000
    147     -16.5869      1.00000
    148     -16.5786      1.00000
    149     -16.5485      1.00000
    150     -16.5270      1.00000
    151     -16.4189      1.00000
    152     -16.2972      1.00000
    153     -16.2948      1.00000
    154     -16.2405      1.00000
    155     -16.1683      1.00000
    156     -16.1036      1.00000
    157     -16.0083      1.00000
    158     -15.9987      1.00000
    159     -15.9952      1.00000
    160     -15.9871      1.00000
    161     -15.9758      1.00000
    162     -15.9684      1.00000
    163     -15.9632      1.00000
    164     -15.9575      1.00000
    165     -15.9425      1.00000
    166     -15.9375      1.00000
    167     -15.9193      1.00000
    168     -15.9090      1.00000
    169     -15.9053      1.00000
    170     -15.9020      1.00000
    171     -15.8942      1.00000
    172     -15.8670      1.00000
    173     -15.8604      1.00000
    174     -15.8579      1.00000
    175     -15.8564      1.00000
    176     -15.8045      1.00000
    177     -15.7997      1.00000
    178     -15.7451      1.00000
    179     -15.7366      1.00000
    180     -15.7143      1.00000
    181     -15.6941      1.00000
    182     -15.6649      1.00000
    183     -15.6629      1.00000
    184     -15.6349      1.00000
    185     -15.6250      1.00000
    186     -15.6205      1.00000
    187     -15.6044      1.00000
    188     -15.5996      1.00000
    189     -15.5865      1.00000
    190     -15.5851      1.00000
    191     -15.5505      1.00000
    192     -15.5461      1.00000
    193     -15.5396      1.00000
    194     -15.5287      1.00000
    195     -15.5240      1.00000
    196     -15.5206      1.00000
    197     -15.4989      1.00000
    198     -15.4827      1.00000
    199     -15.4702      1.00000
    200     -15.4570      1.00000
    201     -15.4506      1.00000
    202     -15.4035      1.00000
    203     -15.4002      1.00000
    204     -15.3714      1.00000
    205     -15.3625      1.00000
    206     -15.3603      1.00000
    207     -15.0733      1.00000
    208     -14.9604      1.00000
    209     -14.8621      1.00000
    210     -14.7311      1.00000
    211     -14.5817      1.00000
    212     -14.5559      1.00000
    213      -3.0463      1.00000
    214      -3.0375      1.00000
    215      -3.0349      1.00000
    216      -3.0344      1.00000
    217      -3.0324      1.00000
    218      -3.0144      1.00000
    219      -2.9793      1.00000
    220      -2.9699      1.00000
    221      -2.9680      1.00000
    222      -2.9515      1.00000
    223      -2.9279      1.00000
    224      -2.9222      1.00000
    225      -2.9162      1.00000
    226      -2.9067      1.00000
    227      -2.9018      1.00000
    228      -2.8583      1.00000
    229      -2.8408      1.00000
    230      -2.8199      1.00000
    231      -2.7893      1.00000
    232      -2.7274      1.00000
    233      -2.7021      1.00000
    234      -2.6051      1.00000
    235      -2.5300      1.00000
    236      -2.4188      1.00000
    237      -2.3910      1.00000
    238      -2.3674      1.00000
    239      -2.3656      1.00000
    240      -2.3647      1.00000
    241      -2.2860      1.00000
    242      -2.2243      1.00000
    243      -2.2080      1.00000
    244      -2.1986      1.00000
    245      -2.0803      1.00000
    246      -2.0295      1.00000
    247      -1.9752      1.00000
    248      -1.9613      1.00000
    249      -1.9464      1.00000
    250      -1.9386      1.00000
    251      -1.9366      1.00000
    252      -1.9315      1.00000
    253      -1.9305      1.00000
    254      -1.9047      1.00000
    255      -1.9033      1.00000
    256      -1.8957      1.00000
    257      -1.8906      1.00000
    258      -1.8767      1.00000
    259      -1.8732      1.00000
    260      -1.8289      1.00000
    261      -1.7940      1.00000
    262      -1.7935      1.00000
    263      -1.7933      1.00000
    264      -1.7795      1.00000
    265      -1.7524      1.00000
    266      -1.7466      1.00000
    267      -1.7296      1.00000
    268      -1.6902      1.00000
    269      -1.6469      1.00000
    270      -1.6351      1.00000
    271      -1.6286      1.00000
    272      -1.6232      1.00000
    273      -1.6220      1.00000
    274      -1.4785      1.00000
    275      -1.4683      1.00000
    276      -1.4200      1.00000
    277      -1.3924      1.00000
    278      -1.3613      1.00000
    279      -1.3525      1.00000
    280      -1.3304      1.00000
    281      -1.3243      1.00000
    282      -1.2956      1.00000
    283      -1.2755      1.00000
    284      -1.2727      1.00000
    285      -1.2444      1.00000
    286      -1.2437      1.00000
    287      -1.2425      1.00000
    288      -1.2330      1.00000
    289      -1.2057      1.00000
    290      -1.2047      1.00000
    291      -1.2010      1.00000
    292      -1.1934      1.00000
    293      -1.1870      1.00000
    294      -1.1818      1.00000
    295      -1.1611      1.00000
    296      -1.1583      1.00000
    297      -1.1374      1.00000
    298      -1.1370      1.00000
    299      -1.1273      1.00000
    300      -1.1074      1.00000
    301      -1.1019      1.00000
    302      -1.0807      1.00000
    303      -1.0769      1.00000
    304      -1.0641      1.00000
    305      -1.0539      1.00000
    306      -1.0533      1.00000
    307      -1.0399      1.00000
    308      -1.0201      1.00000
    309      -1.0118      1.00000
    310      -0.9920      1.00000
    311      -0.9823      1.00000
    312      -0.9800      1.00000
    313      -0.9185      1.00000
    314      -0.9170      1.00000
    315      -0.8959      1.00000
    316      -0.8915      1.00000
    317      -0.8634      1.00000
    318      -0.8133      1.00000
    319      -0.8087      1.00000
    320      -0.7828      1.00000
    321      -0.7194      1.00000
    322      -0.6881      1.00000
    323      -0.5974      1.00000
    324      -0.5937      1.00000
    325      -0.5637      1.00000
    326      -0.4136      1.00000
    327      -0.2709      1.00000
    328      -0.2413      1.00000
    329      -0.2374      1.00000
    330      -0.2280      1.00000
    331      -0.2213      1.00000
    332      -0.1523      1.00000
    333      -0.1473      1.00000
    334      -0.1381      1.00000
    335      -0.1256      1.00000
    336      -0.1231      1.00000
    337      -0.1108      1.00000
    338      -0.1079      1.00000
    339      -0.0922      1.00000
    340      -0.0654      1.00000
    341      -0.0339      1.00000
    342      -0.0068      1.00000
    343       0.0190      1.00000
    344       0.0334      1.00000
    345       0.0990      1.00000
    346       0.1394      1.00000
    347       0.2194      1.00000
    348       0.3555      1.00000
    349       0.3911      1.00000
    350       0.3968      1.00000
    351       0.4175      1.00000
    352       0.4520      1.00000
    353       0.4538      1.00000
    354       0.4604      1.00000
    355       0.4770      1.00000
    356       0.4896      1.00000
    357       0.4956      1.00000
    358       0.5081      1.00000
    359       0.5527      1.00000
    360       0.5543      1.00000
    361       0.5602      1.00000
    362       0.5666      1.00000
    363       0.5804      1.00000
    364       0.6274      1.00000
    365       0.6585      1.00000
    366       0.6819      1.00000
    367       0.7063      1.00000
    368       0.7209      1.00000
    369       0.7758      1.00000
    370       0.7976      1.00000
    371       0.8071      1.00000
    372       0.8607      1.00000
    373       0.8760      1.00000
    374       0.9162      1.00000
    375       0.9725      1.00000
    376       1.1146      1.00000
    377       1.1215      1.00000
    378       1.1327      1.00000
    379       1.1764      1.00000
    380       1.1854      1.00000
    381       1.2026      1.00000
    382       1.2030      1.00000
    383       1.2381      1.00000
    384       1.2734      1.00000
    385       1.2765      1.00000
    386       1.2803      1.00000
    387       1.2805      1.00000
    388       1.2824      1.00000
    389       1.3185      1.00000
    390       1.3221      1.00000
    391       1.3264      1.00000
    392       1.3339      1.00000
    393       1.3388      1.00000
    394       1.3683      1.00000
    395       1.3814      1.00000
    396       1.4018      1.00000
    397       1.4056      1.00000
    398       1.4470      1.00000
    399       1.4486      1.00000
    400       1.4556      1.00000
    401       1.4907      1.00000
    402       1.5018      1.00000
    403       1.5427      1.00000
    404       1.5515      1.00000
    405       1.5701      1.00000
    406       1.5969      1.00000
    407       1.6538      1.00000
    408       1.7109      1.00000
    409       1.7386      1.00000
    410       1.7422      1.00000
    411       1.7881      1.00000
    412       1.8477      1.00000
    413       1.8987      1.00000
    414       1.9069      1.00000
    415       1.9150      1.00000
    416       1.9250      1.00000
    417       2.0105      1.00000
    418       2.0108      1.00000
    419       2.0239      1.00000
    420       2.0701      1.00000
    421       2.1063      1.00000
    422       2.1129      1.00000
    423       2.1543      1.00000
    424       2.1591      1.00000
    425       4.5403      0.00000
    426       4.6139      0.00000
    427       4.6473      0.00000
    428       4.8145      0.00000
    429       5.9063      0.00000
    430       6.2629      0.00000
    431       6.3627      0.00000
    432       6.7156      0.00000
    433       6.8248      0.00000
    434       6.8265      0.00000
    435       6.8461      0.00000
    436       6.8893      0.00000
    437       6.8896      0.00000
    438       6.9087      0.00000
    439       6.9174      0.00000
    440       6.9245      0.00000
    441       7.0087      0.00000
    442       7.0237      0.00000
    443       7.0273      0.00000
    444       7.0310      0.00000
    445       7.0434      0.00000
    446       7.0653      0.00000
    447       7.0793      0.00000
    448       7.0885      0.00000
    449       7.1205      0.00000
    450       7.1251      0.00000
    451       7.1318      0.00000
    452       7.1356      0.00000
    453       7.1397      0.00000
    454       7.1521      0.00000
    455       7.2030      0.00000
    456       7.2318      0.00000
    457       7.2371      0.00000
    458       7.2409      0.00000
    459       7.2447      0.00000
    460       7.2562      0.00000
    461       7.2825      0.00000
    462       7.2940      0.00000
    463       7.3052      0.00000
    464       7.3158      0.00000
    465       7.3280      0.00000
    466       7.3390      0.00000
    467       7.3447      0.00000
    468       7.3593      0.00000
    469       7.3614      0.00000
    470       7.4190      0.00000
    471       7.4318      0.00000
    472       7.4379      0.00000
    473       7.4635      0.00000
    474       7.4646      0.00000
    475       7.4680      0.00000
    476       7.4775      0.00000
    477       7.4892      0.00000
    478       7.4967      0.00000
    479       7.4998      0.00000
    480       7.5024      0.00000
    481       7.5140      0.00000
    482       7.5417      0.00000
    483       7.5466      0.00000
    484       7.5518      0.00000
    485       7.5663      0.00000
    486       7.5765      0.00000
    487       7.6446      0.00000
    488       7.6683      0.00000
    489       7.6723      0.00000
    490       7.7097      0.00000
    491       7.7611      0.00000
    492       7.7781      0.00000
    493       7.7860      0.00000
    494       7.7898      0.00000
    495       7.8102      0.00000
    496       7.8364      0.00000
    497       7.8710      0.00000
    498       7.8847      0.00000
    499       7.8943      0.00000
    500       7.9041      0.00000
    501       7.9223      0.00000
    502       7.9642      0.00000
    503       7.9922      0.00000
    504       8.0102      0.00000
    505       8.0523      0.00000
    506       8.0882      0.00000
    507       8.1549      0.00000
    508       8.2073      0.00000
    509       8.2319      0.00000
    510       8.2577      0.00000
    511       8.2761      0.00000
    512       8.3151      0.00000
    513       8.3277      0.00000
    514       8.3403      0.00000
    515       8.3605      0.00000
    516       8.3706      0.00000
    517       8.4015      0.00000
    518       8.4170      0.00000
    519       8.4178      0.00000
    520       8.4218      0.00000
    521       8.4360      0.00000
    522       8.4466      0.00000
    523       8.4717      0.00000
    524       8.4780      0.00000
    525       8.5030      0.00000
    526       8.5252      0.00000
    527       8.6037      0.00000
    528       8.6132      0.00000
    529       8.6753      0.00000
    530       8.6844      0.00000
    531       8.6880      0.00000
    532       8.7463      0.00000
    533       8.7726      0.00000
    534       8.7984      0.00000
    535       8.8756      0.00000
    536       8.9241      0.00000
    537       9.0608      0.00000
    538       9.0755      0.00000
    539       9.1146      0.00000
    540       9.1364      0.00000
    541       9.1442      0.00000
    542       9.1893      0.00000
    543       9.2058      0.00000
    544       9.2527      0.00000
    545       9.2791      0.00000
    546       9.5934      0.00000
    547       9.6396      0.00000
    548       9.7063      0.00000
    549       9.7217      0.00000
    550       9.7467      0.00000
    551       9.7564      0.00000
    552       9.7661      0.00000
    553       9.8153      0.00000
    554       9.8268      0.00000
    555       9.8362      0.00000
    556       9.8396      0.00000
    557       9.8715      0.00000
    558       9.8943      0.00000
    559       9.9582      0.00000
    560       9.9835      0.00000
    561      10.0091      0.00000
    562      10.0166      0.00000
    563      10.0441      0.00000
    564      10.0474      0.00000
    565      10.0498      0.00000
    566      10.0699      0.00000
    567      10.0978      0.00000
    568      10.1278      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
 -4.765 -19.234   0.014   0.011  -0.000  -0.017  -0.011   0.001
-19.234   7.195   0.008   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.008 -23.140   0.017  -0.001   7.540  -0.013   0.001
  0.011   0.002   0.017 -23.202   0.001  -0.013   7.582  -0.000
 -0.000  -0.000  -0.001   0.001 -23.214   0.001  -0.000   7.591
 -0.017   0.002   7.540  -0.013   0.001   6.389   0.006  -0.000
 -0.011   0.002  -0.013   7.582  -0.000   0.006   6.374   0.000
  0.001  -0.000   0.001  -0.000   7.591  -0.000   0.000   6.366
 -0.001  -0.000  -0.001  -0.000   0.011   0.000   0.000  -0.008
  0.007   0.008   0.023   0.012  -0.000  -0.009  -0.009   0.000
 -0.005  -0.009  -0.012   0.006   0.001   0.007  -0.005  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.011  -0.022  -0.011  -0.001   0.013   0.002   0.001
 -0.001  -0.000  -0.001  -0.000   0.013   0.000   0.000  -0.010
  0.009   0.010   0.028   0.015  -0.000  -0.011  -0.011   0.000
 -0.007  -0.010  -0.015   0.008   0.001   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.012  -0.027  -0.014  -0.001   0.016   0.003   0.001
 pseudopotential strength for first ion, spin component:           2
 -4.767 -19.231   0.016   0.012  -0.000  -0.019  -0.011   0.001
-19.231   7.192   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.016   0.007 -23.138   0.017  -0.001   7.539  -0.013   0.001
  0.012   0.002   0.017 -23.200   0.001  -0.013   7.582  -0.000
 -0.000  -0.000  -0.001   0.001 -23.213   0.001  -0.000   7.590
 -0.019   0.002   7.539  -0.013   0.001   6.389   0.006  -0.000
 -0.011   0.002  -0.013   7.582  -0.000   0.006   6.374   0.000
  0.001  -0.000   0.001  -0.000   7.590  -0.000   0.000   6.367
 -0.001  -0.000  -0.001  -0.000   0.010   0.000   0.000  -0.008
  0.007   0.008   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.006  -0.008  -0.013   0.006   0.001   0.008  -0.005  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.024  -0.012  -0.001   0.015   0.003   0.001
 -0.001  -0.000  -0.001  -0.000   0.013   0.000   0.000  -0.010
  0.009   0.009   0.029   0.015  -0.000  -0.012  -0.011   0.000
 -0.007  -0.010  -0.016   0.007   0.001   0.010  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.029  -0.012  -0.030  -0.015  -0.001   0.018   0.004   0.001
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.018  -0.007   0.000  -0.022   0.001  -0.016   0.007
 -0.138   1.532  -0.003  -0.000   0.000  -0.053   0.001   0.004  -0.009   0.235  -0.190   0.011  -0.143   0.006  -0.144   0.116
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.002  -0.000   0.001  -0.069   0.020   0.000   0.041  -0.001   0.061  -0.016
  0.000  -0.000   0.000   1.963  -0.000   0.002  -0.082   0.000   0.000  -0.004   0.017  -0.000   0.056  -0.000   0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000   0.000  -0.083   0.005   0.000  -0.002   0.050   0.002  -0.005  -0.000   0.001
 -0.000  -0.053  -0.080   0.002  -0.000   0.227   0.008  -0.001   0.006  -0.425   0.099   0.003   0.192  -0.004   0.267  -0.059
  0.000   0.001   0.002  -0.082   0.000   0.008   0.194   0.001   0.002  -0.036   0.052  -0.002   0.272  -0.002   0.024  -0.031
  0.000   0.004  -0.000   0.000  -0.083  -0.001   0.001   0.208  -0.011   0.003  -0.009   0.312   0.009   0.005  -0.002   0.006
 -0.001  -0.009   0.001   0.000   0.005   0.006   0.002  -0.011   2.843  -0.007   0.018   0.215   0.055  -1.686   0.005  -0.012
  0.018   0.235  -0.069  -0.004   0.000  -0.425  -0.036   0.003  -0.007   3.923  -0.238  -0.011  -0.628   0.005  -2.433   0.133
 -0.007  -0.190   0.020   0.017  -0.002   0.099   0.052  -0.009   0.018  -0.238   8.635   0.001   0.201  -0.012   0.131  -5.607
  0.000   0.011   0.000  -0.000   0.050   0.003  -0.002   0.312   0.215  -0.011   0.001   3.275   0.040  -0.134   0.007  -0.001
 -0.022  -0.143   0.041   0.056   0.002   0.192   0.272   0.009   0.055  -0.628   0.201   0.040   9.965  -0.038   0.401  -0.115
  0.001   0.006  -0.001  -0.000  -0.005  -0.004  -0.002   0.005  -1.686   0.005  -0.012  -0.134  -0.038   1.003  -0.003   0.009
 -0.016  -0.144   0.061   0.002  -0.000   0.267   0.024  -0.002   0.005  -2.433   0.131   0.007   0.401  -0.003   1.531  -0.080
  0.007   0.116  -0.016  -0.015   0.001  -0.059  -0.031   0.006  -0.012   0.133  -5.607  -0.001  -0.115   0.009  -0.080   3.687
 -0.000  -0.008  -0.000   0.000  -0.046  -0.002   0.001  -0.207  -0.134   0.007  -0.001  -2.081  -0.028   0.084  -0.004   0.001
  0.020   0.076  -0.034  -0.050  -0.001  -0.121  -0.192  -0.006  -0.038   0.400  -0.115  -0.028  -6.563   0.026  -0.266   0.070
 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   0.007  -0.000  -0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.016   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.017  -0.011  -0.000  -0.024   0.000  -0.013   0.006
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.011   0.007   0.000   0.017  -0.000   0.006  -0.004
 -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.024   0.017   0.000   0.034  -0.000   0.015  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.013   0.006   0.000   0.015  -0.000   0.009  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.002   0.000  -0.000   0.014  -0.010  -0.000  -0.020   0.000  -0.009   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.660  10.201
    2        2.227   6.314   1.660  10.201
    3        2.235   6.327   1.652  10.214
    4        2.229   6.319   1.618  10.167
    5        2.230   6.320   1.619  10.168
    6        2.235   6.327   1.651  10.213
    7        2.230   6.320   1.619  10.168
    8        2.229   6.319   1.618  10.167
    9        2.238   6.331   1.682  10.252
   10        2.238   6.331   1.682  10.252
   11        2.237   6.336   1.642  10.215
   12        2.229   6.318   1.618  10.165
   13        2.229   6.318   1.618  10.165
   14        2.229   6.318   1.616  10.163
   15        2.229   6.318   1.618  10.165
   16        2.229   6.318   1.618  10.165
   17        2.229   6.318   1.616  10.163
   18        2.231   6.319   1.624  10.174
   19        2.231   6.319   1.625  10.175
   20        2.229   6.317   1.612  10.157
   21        2.228   6.317   1.617  10.162
   22        2.228   6.317   1.617  10.162
   23        2.229   6.318   1.616  10.164
   24        2.231   6.319   1.625  10.175
   25        2.231   6.319   1.625  10.174
   26        2.229   6.317   1.612  10.157
   27        2.233   6.320   1.628  10.181
   28        2.229   6.319   1.618  10.167
   29        2.230   6.320   1.619  10.168
   30        2.232   6.323   1.627  10.182
   31        2.230   6.320   1.619  10.168
   32        2.230   6.320   1.619  10.168
   33        2.233   6.320   1.628  10.181
   34        2.230   6.320   1.619  10.168
   35        2.229   6.319   1.618  10.167
   36        1.603   3.312   0.000   4.916
   37        1.580   3.570   0.000   5.149
   38        1.580   3.570   0.000   5.149
   39        1.577   3.552   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.126
   42        1.577   3.552   0.000   5.129
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.471   0.000   5.067
   46        1.597   3.470   0.000   5.067
   47        1.575   3.546   0.000   5.121
   48        1.576   3.542   0.000   5.119
   49        1.577   3.543   0.000   5.119
   50        1.576   3.550   0.000   5.126
   51        1.577   3.543   0.000   5.119
   52        1.576   3.542   0.000   5.119
   53        1.576   3.550   0.000   5.126
   54        1.601   3.293   0.000   4.894
   55        1.576   3.551   0.000   5.127
   56        1.576   3.551   0.000   5.127
   57        1.577   3.554   0.000   5.131
   58        1.577   3.552   0.000   5.129
   59        1.576   3.552   0.000   5.128
   60        1.577   3.554   0.000   5.131
   61        1.576   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.129
   63        1.609   3.253   0.000   4.862
   64        1.577   3.554   0.000   5.131
   65        1.577   3.553   0.000   5.130
   66        1.578   3.571   0.000   5.149
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.125
   69        1.609   3.253   0.000   4.862
   70        1.577   3.553   0.000   5.130
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.550   0.000   5.126
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.550   0.000   5.126
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.550   0.000   5.125
   81        1.577   3.545   0.000   5.122
   82        1.576   3.553   0.000   5.129
   83        1.576   3.553   0.000   5.129
   84        1.577   3.553   0.000   5.130
   85        1.576   3.552   0.000   5.128
   86        1.576   3.552   0.000   5.128
   87        1.577   3.545   0.000   5.123
   88        1.576   3.553   0.000   5.129
   89        1.576   3.553   0.000   5.129
   90        1.576   3.549   0.000   5.125
   91        1.576   3.550   0.000   5.126
   92        1.576   3.552   0.000   5.128
   93        1.576   3.550   0.000   5.126
   94        1.576   3.550   0.000   5.126
   95        1.576   3.550   0.000   5.127
   96        1.576   3.550   0.000   5.126
   97        1.576   3.549   0.000   5.125
   98        1.576   3.552   0.000   5.128
   99        1.577   3.546   0.000   5.123
  100        1.577   3.546   0.000   5.123
  101        1.576   3.553   0.000   5.129
  102        1.576   3.547   0.000   5.123
  103        1.576   3.547   0.000   5.122
  104        1.576   3.549   0.000   5.125
  105        1.576   3.547   0.000   5.122
  106        1.576   3.547   0.000   5.123
  107        1.576   3.549   0.000   5.125
--------------------------------------------------
tot        191.730 475.606  56.974 724.311



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -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  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.002  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.048
   28       -0.000   0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.048
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000   0.000  -0.001  -0.001
   36        0.013   0.714   0.000   0.727
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.064   0.000   0.068
   46        0.004   0.064   0.000   0.068
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.035   0.000   0.037
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.036   0.000   0.037
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.726   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.014
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.014
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.745   0.000   0.758
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.745   0.000   0.758
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.011   0.000   0.011
   73        0.000   0.011   0.000   0.011
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000   0.000   0.000   0.000
   78        0.000   0.011   0.000   0.011
   79        0.000   0.011   0.000   0.011
   80       -0.000   0.001   0.000   0.001
   81        0.001   0.024   0.000   0.025
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.024   0.000   0.025
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000   0.000   0.000   0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.020   0.000   0.021
  100        0.001   0.020   0.000   0.021
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.060   3.389  -0.235   3.214
 
    CHARGE:  cpu time    0.1250: real time    0.1252
    FORLOC:  cpu time    0.0349: real time    0.0350
    FORHF :  cpu time  117.9461: real time  118.9313
    FORNL :  cpu time    0.8647: real time    0.8658
    STRESS:  cpu time    2.5669: real time    2.6102
    FORCOR:  cpu time    0.3480: real time    0.3500
    FORHAR:  cpu time    0.0459: real time    0.0459
    MIXING:  cpu time    0.0025: real time    0.0039
    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  -21727.65146-21542.94576-14659.10732   -19.09753     0.42112     0.38409
  Hartree  7134.45482  7194.16588 11722.22205   -12.46688     0.23770     0.21404
  E(xc)   -3309.13292 -3309.32733 -3308.06438    -0.01553     0.00055     0.00044
  Local     270.46038    62.81464-11277.84901    31.33728    -0.66240    -0.59623
  n-local -1024.83902 -1019.26079 -1020.27343     0.12634    -0.00789    -0.01072
  augment  2314.15158  2310.58916  2305.35106    -0.06575     0.00469     0.00349
  Kinetic 15844.43560 15810.99799 15741.53803     0.35469     0.01053     0.00800
  Fock    -2677.94432 -2678.76400 -2679.43147     0.07186    -0.02725    -0.02483
  -------------------------------------------------------------------------------------
  Total      -6.82212    -2.48697    -6.37125     0.24450    -0.02294    -0.02172
  in kB      -8.90210    -3.24522    -8.31378     0.31904    -0.02994    -0.02834
  external pressure =       -6.82 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
 -----------------------------------------------------------------------------------------------
   0.324E+01 0.877E+02 -.309E+02   -.323E+01 -.878E+02 0.313E+02   0.653E-01 -.147E+01 -.401E+00   0.148E-02 -.646E-02 0.661E-02
   -.325E+01 -.877E+02 -.309E+02   0.324E+01 0.877E+02 0.312E+02   -.651E-01 0.147E+01 -.400E+00   -.144E-02 0.583E-02 0.673E-02
   0.131E+03 0.224E+01 -.252E+02   -.131E+03 -.223E+01 0.247E+02   0.318E+00 0.617E-01 -.413E+00   0.560E-02 0.183E-02 0.946E-02
   0.237E+02 0.383E+02 0.431E+01   -.239E+02 -.380E+02 -.433E+01   -.151E+00 0.133E+00 0.116E+00   0.742E-02 -.987E-02 0.666E-02
   0.250E+02 -.392E+02 0.428E+01   -.251E+02 0.389E+02 -.430E+01   -.172E+00 -.839E-01 0.123E+00   0.783E-02 0.922E-02 0.672E-02
   -.131E+03 -.230E+01 -.252E+02   0.131E+03 0.229E+01 0.247E+02   -.318E+00 -.621E-01 -.413E+00   -.561E-02 -.929E-03 0.959E-02
   -.249E+02 0.391E+02 0.431E+01   0.251E+02 -.389E+02 -.433E+01   0.172E+00 0.832E-01 0.123E+00   -.775E-02 -.971E-02 0.677E-02
   -.237E+02 -.383E+02 0.432E+01   0.239E+02 0.380E+02 -.434E+01   0.151E+00 -.133E+00 0.116E+00   -.751E-02 0.950E-02 0.668E-02
   -.377E+01 -.181E+03 -.852E+02   0.372E+01 0.180E+03 0.867E+02   -.426E-01 -.859E+00 0.229E+01   -.739E-03 0.247E-02 0.268E-01
   0.375E+01 0.181E+03 -.853E+02   -.370E+01 -.181E+03 0.868E+02   0.397E-01 0.859E+00 0.226E+01   0.820E-03 -.188E-02 0.269E-01
   -.139E-01 -.828E-01 0.510E+00   0.144E-01 0.900E-01 0.426E+00   -.166E-03 -.127E-02 0.615E+00   0.195E-04 -.684E-03 0.162E-01
   0.460E+02 -.335E+02 -.378E+02   -.464E+02 0.333E+02 0.373E+02   -.956E-01 -.116E+00 -.228E+00   0.118E-01 0.126E-02 0.245E-01
   0.457E+02 0.326E+02 -.389E+02   -.461E+02 -.324E+02 0.383E+02   -.450E-01 0.676E-01 -.297E+00   0.113E-01 0.845E-03 0.245E-01
   0.957E+01 -.168E+01 -.153E+02   -.961E+01 0.171E+01 0.152E+02   -.788E-01 -.251E-01 -.143E+00   0.739E-02 -.185E-02 0.119E-01
   -.457E+02 -.325E+02 -.388E+02   0.461E+02 0.324E+02 0.382E+02   0.408E-01 -.658E-01 -.295E+00   -.114E-01 -.435E-03 0.246E-01
   -.460E+02 0.336E+02 -.379E+02   0.464E+02 -.334E+02 0.374E+02   0.951E-01 0.116E+00 -.228E+00   -.117E-01 -.802E-03 0.245E-01
   -.958E+01 0.165E+01 -.153E+02   0.962E+01 -.167E+01 0.152E+02   0.785E-01 0.250E-01 -.143E+00   -.741E-02 0.946E-03 0.119E-01
   0.289E+02 -.440E+02 0.625E+01   -.295E+02 0.438E+02 -.565E+01   -.413E+00 -.322E+00 0.174E+00   0.150E-01 -.603E-02 -.845E-02
   0.283E+02 0.434E+02 0.686E+01   -.289E+02 -.432E+02 -.625E+01   -.462E+00 0.278E+00 0.193E+00   0.149E-01 0.647E-02 -.848E-02
   0.536E+01 -.753E+00 0.904E+01   -.548E+01 0.762E+00 -.904E+01   -.230E+00 -.401E-02 0.106E+00   0.898E-02 -.739E-03 -.395E-02
   0.589E+00 -.139E+02 0.946E+00   -.599E+00 0.137E+02 -.734E+00   -.169E-01 -.118E+00 0.592E-01   0.182E-03 0.583E-04 -.105E-01
   -.594E+00 0.139E+02 0.921E+00   0.604E+00 -.137E+02 -.709E+00   0.163E-01 0.118E+00 0.587E-01   -.274E-03 0.359E-03 -.105E-01
   0.147E-01 -.211E-01 0.318E+01   -.144E-01 0.228E-01 -.314E+01   0.194E-03 -.107E-03 0.334E-01   0.202E-05 -.418E-03 -.815E-02
   -.284E+02 -.434E+02 0.681E+01   0.289E+02 0.432E+02 -.620E+01   0.461E+00 -.278E+00 0.188E+00   -.148E-01 -.607E-02 -.866E-02
   -.290E+02 0.440E+02 0.626E+01   0.295E+02 -.438E+02 -.565E+01   0.412E+00 0.324E+00 0.172E+00   -.149E-01 0.644E-02 -.841E-02
   -.530E+01 0.693E+00 0.907E+01   0.542E+01 -.699E+00 -.907E+01   0.235E+00 0.274E-02 0.107E+00   -.899E-02 -.114E-03 -.398E-02
   0.144E+03 0.194E+01 0.197E+03   -.143E+03 -.193E+01 -.196E+03   0.657E+00 0.270E-01 0.823E+00   0.694E-02 0.177E-02 -.378E-01
   0.314E+02 0.507E+02 0.252E+02   -.315E+02 -.507E+02 -.253E+02   -.522E-01 -.130E-01 -.979E-01   0.115E-01 -.150E-02 -.182E-01
   0.320E+02 -.509E+02 0.251E+02   -.321E+02 0.509E+02 -.251E+02   -.206E-01 0.247E-01 -.125E+00   0.101E-01 0.550E-03 -.180E-01
   0.221E-01 0.175E-01 0.323E+02   -.238E-01 -.196E-01 -.319E+02   -.366E-04 0.165E-04 0.480E+00   0.109E-03 0.428E-03 -.211E-01
   -.165E+01 0.177E+02 0.884E+01   0.168E+01 -.176E+02 -.885E+01   -.377E-01 0.924E-02 -.664E-01   -.117E-02 -.380E-02 -.127E-01
   0.167E+01 -.177E+02 0.882E+01   -.169E+01 0.176E+02 -.883E+01   0.378E-01 -.949E-02 -.664E-01   0.122E-02 0.337E-02 -.126E-01
   -.144E+03 -.189E+01 0.197E+03   0.143E+03 0.188E+01 -.196E+03   -.660E+00 -.274E-01 0.824E+00   -.705E-02 -.874E-03 -.379E-01
   -.320E+02 0.509E+02 0.251E+02   0.322E+02 -.509E+02 -.251E+02   0.208E-01 -.247E-01 -.125E+00   -.101E-01 -.102E-02 -.181E-01
   -.314E+02 -.507E+02 0.253E+02   0.315E+02 0.507E+02 -.253E+02   0.504E-01 0.133E-01 -.949E-01   -.115E-01 0.112E-02 -.181E-01
   -.945E-02 -.574E-01 -.114E+03   0.108E-01 0.618E-01 0.115E+03   -.479E-03 -.277E-02 -.146E+01   0.567E-04 0.230E-03 0.640E-02
   0.268E+01 0.284E+02 0.827E+02   -.292E+01 -.274E+02 -.898E+02   0.218E+00 -.644E+00 0.614E+01   -.883E-04 -.351E-03 0.146E-01
   -.271E+01 -.283E+02 0.828E+02   0.295E+01 0.274E+02 -.899E+02   -.220E+00 0.648E+00 0.614E+01   0.112E-03 0.139E-03 0.147E-01
   0.405E+02 0.855E+00 0.891E+02   -.407E+02 -.915E+00 -.977E+02   0.308E+00 0.603E-01 0.752E+01   0.831E-03 0.758E-03 0.174E-01
   0.793E+01 0.121E+02 0.880E+02   -.775E+01 -.118E+02 -.948E+02   -.124E+00 -.267E+00 0.598E+01   0.374E-02 -.229E-02 0.825E-02
   0.755E+01 -.106E+02 0.890E+02   -.729E+01 0.101E+02 -.959E+02   -.211E+00 0.410E+00 0.603E+01   0.434E-02 0.726E-03 0.766E-02
   -.405E+02 -.946E+00 0.891E+02   0.407E+02 0.101E+01 -.977E+02   -.309E+00 -.660E-01 0.752E+01   -.881E-03 -.337E-03 0.175E-01
   -.755E+01 0.105E+02 0.889E+02   0.729E+01 -.100E+02 -.958E+02   0.211E+00 -.416E+00 0.603E+01   -.429E-02 -.942E-03 0.767E-02
   -.794E+01 -.121E+02 0.880E+02   0.776E+01 0.118E+02 -.948E+02   0.122E+00 0.265E+00 0.598E+01   -.382E-02 0.209E-02 0.828E-02
   0.228E+00 -.299E+03 -.204E+03   -.549E+00 0.317E+03 0.219E+03   0.312E+00 -.158E+02 -.135E+02   -.318E-03 0.707E-02 0.123E-01
   -.246E+00 0.299E+03 -.204E+03   0.569E+00 -.317E+03 0.219E+03   -.314E+00 0.158E+02 -.135E+02   0.376E-03 -.683E-02 0.124E-01
   0.872E-04 0.266E-02 -.128E+03   -.268E-03 -.106E-02 0.137E+03   0.165E-03 -.310E-02 -.767E+01   0.885E-05 -.217E-03 0.297E-04
   0.520E+02 -.178E+02 -.104E+03   -.529E+02 0.171E+02 0.111E+03   0.646E+00 0.698E+00 -.616E+01   0.770E-02 0.630E-02 0.925E-02
   0.502E+02 0.147E+02 -.102E+03   -.510E+02 -.136E+02 0.109E+03   0.611E+00 -.965E+00 -.600E+01   0.704E-02 -.429E-02 0.826E-02
   0.673E+01 -.100E+01 -.980E+02   -.661E+01 0.112E+01 0.105E+03   -.118E+00 -.139E+00 -.590E+01   0.326E-02 -.206E-02 0.341E-02
   -.502E+02 -.146E+02 -.102E+03   0.509E+02 0.136E+02 0.109E+03   -.609E+00 0.971E+00 -.599E+01   -.713E-02 0.453E-02 0.829E-02
   -.520E+02 0.179E+02 -.104E+03   0.528E+02 -.172E+02 0.111E+03   -.643E+00 -.690E+00 -.616E+01   -.768E-02 -.613E-02 0.934E-02
   -.672E+01 0.107E+01 -.980E+02   0.661E+01 -.121E+01 0.105E+03   0.118E+00 0.144E+00 -.589E+01   -.327E-02 0.163E-02 0.343E-02
   0.595E-01 0.633E-02 0.146E+03   -.660E-01 -.886E-02 -.148E+03   0.461E-02 0.201E-02 0.222E+01   -.264E-04 0.286E-03 -.727E-02
   0.644E+00 0.384E+02 -.777E+02   -.684E+00 -.382E+02 0.849E+02   0.521E-01 -.155E+00 -.633E+01   0.700E-03 -.148E-02 -.811E-02
   -.664E+00 -.383E+02 -.777E+02   0.705E+00 0.382E+02 0.850E+02   -.524E-01 0.155E+00 -.633E+01   -.694E-03 0.123E-02 -.805E-02
   0.377E+02 0.209E+01 -.558E+02   -.365E+02 -.230E+01 0.604E+02   -.106E+01 0.198E+00 -.396E+01   0.439E-02 -.226E-03 -.904E-02
   0.156E+02 0.150E+02 -.953E+02   -.159E+02 -.151E+02 0.103E+03   0.268E+00 0.916E-01 -.655E+01   0.291E-02 -.335E-02 -.692E-02
   0.141E+02 -.145E+02 -.963E+02   -.142E+02 0.144E+02 0.104E+03   0.134E+00 0.154E-01 -.661E+01   0.415E-02 0.271E-02 -.630E-02
   -.376E+02 -.208E+01 -.558E+02   0.364E+02 0.229E+01 0.603E+02   0.106E+01 -.198E+00 -.396E+01   -.443E-02 0.707E-03 -.903E-02
   -.141E+02 0.144E+02 -.963E+02   0.142E+02 -.144E+02 0.104E+03   -.133E+00 -.172E-01 -.661E+01   -.412E-02 -.296E-02 -.630E-02
   -.157E+02 -.151E+02 -.953E+02   0.159E+02 0.151E+02 0.103E+03   -.269E+00 -.933E-01 -.655E+01   -.293E-02 0.314E-02 -.692E-02
   0.253E+03 0.129E+01 0.122E+03   -.271E+03 -.139E+01 -.134E+03   0.158E+02 0.617E-01 0.110E+02   -.268E-02 -.402E-02 0.382E-02
   0.280E+02 0.348E+02 0.101E+03   -.287E+02 -.345E+02 -.108E+03   0.594E+00 -.145E+00 0.652E+01   0.556E-02 -.550E-02 -.130E-02
   0.307E+02 -.370E+02 0.103E+03   -.316E+02 0.368E+02 -.110E+03   0.786E+00 0.130E+00 0.667E+01   0.435E-02 0.441E-02 -.137E-02
   -.374E-01 -.876E-02 0.803E+02   0.411E-01 0.915E-02 -.846E+02   -.266E-02 -.507E-03 0.362E+01   0.699E-04 0.232E-03 0.643E-02
   -.551E+00 0.147E+02 0.105E+03   0.627E+00 -.147E+02 -.112E+03   -.940E-01 -.194E-02 0.662E+01   -.169E-02 -.487E-02 0.115E-02
   0.557E+00 -.147E+02 0.105E+03   -.633E+00 0.148E+02 -.112E+03   0.937E-01 -.493E-03 0.661E+01   0.171E-02 0.465E-02 0.117E-02
   -.253E+03 -.130E+01 0.122E+03   0.271E+03 0.140E+01 -.134E+03   -.158E+02 -.612E-01 0.110E+02   0.257E-02 0.449E-02 0.400E-02
   -.308E+02 0.370E+02 0.103E+03   0.316E+02 -.368E+02 -.110E+03   -.787E+00 -.134E+00 0.667E+01   -.432E-02 -.470E-02 -.143E-02
   -.280E+02 -.348E+02 0.101E+03   0.286E+02 0.346E+02 -.108E+03   -.593E+00 0.142E+00 0.652E+01   -.561E-02 0.521E-02 -.119E-02
   0.348E+02 -.354E+02 0.139E+03   -.352E+02 0.354E+02 -.146E+03   0.403E+00 0.114E+00 0.600E+01   0.322E-02 0.485E-02 -.164E-01
   0.344E+02 0.335E+02 0.139E+03   -.347E+02 -.332E+02 -.146E+03   0.393E+00 -.271E+00 0.603E+01   0.322E-02 -.330E-02 -.167E-01
   0.639E+01 -.591E+00 0.107E+03   -.628E+01 0.656E+00 -.114E+03   -.857E-01 -.766E-01 0.629E+01   0.500E-02 -.140E-02 -.926E-02
   -.394E+00 -.534E+01 0.108E+03   0.442E+00 0.507E+01 -.116E+03   -.438E-01 0.269E+00 0.646E+01   0.129E-03 0.338E-02 -.116E-01
   0.417E+00 0.533E+01 0.108E+03   -.468E+00 -.507E+01 -.116E+03   0.451E-01 -.268E+00 0.646E+01   -.617E-04 -.320E-02 -.117E-01
   0.576E-02 0.391E-02 0.102E+03   -.673E-02 -.376E-02 -.110E+03   0.949E-03 -.674E-03 0.624E+01   0.169E-04 -.185E-03 -.625E-02
   -.344E+02 -.335E+02 0.139E+03   0.347E+02 0.332E+02 -.146E+03   -.392E+00 0.271E+00 0.604E+01   -.322E-02 0.353E-02 -.166E-01
   -.348E+02 0.354E+02 0.139E+03   0.352E+02 -.353E+02 -.146E+03   -.405E+00 -.115E+00 0.600E+01   -.329E-02 -.471E-02 -.165E-01
   -.637E+01 0.603E+00 0.107E+03   0.626E+01 -.668E+00 -.114E+03   0.868E-01 0.756E-01 0.629E+01   -.502E-02 0.998E-03 -.926E-02
   0.242E+02 0.104E+01 -.996E+02   -.245E+02 -.114E+01 0.109E+03   0.290E+00 0.868E-01 -.789E+01   0.660E-02 0.107E-02 -.142E-01
   0.464E+01 0.806E+01 -.910E+02   -.419E+01 -.732E+01 0.980E+02   -.413E+00 -.481E+00 -.603E+01   0.706E-02 0.355E-02 -.892E-02
   0.455E+01 -.738E+01 -.899E+02   -.410E+01 0.655E+01 0.967E+02   -.410E+00 0.549E+00 -.585E+01   0.682E-02 -.466E-02 -.821E-02
   0.141E-02 0.109E-01 -.108E+03   -.733E-03 -.122E-01 0.117E+03   -.561E-03 0.181E-02 -.748E+01   -.182E-04 0.184E-03 -.829E-02
   -.257E+00 0.442E+01 -.967E+02   0.251E+00 -.409E+01 0.104E+03   0.767E-02 -.290E+00 -.613E+01   -.308E-03 0.299E-03 -.599E-02
   0.265E+00 -.442E+01 -.967E+02   -.260E+00 0.409E+01 0.104E+03   -.739E-02 0.290E+00 -.613E+01   0.287E-03 -.481E-03 -.601E-02
   -.243E+02 -.972E+00 -.997E+02   0.246E+02 0.107E+01 0.109E+03   -.291E+00 -.819E-01 -.789E+01   -.658E-02 -.676E-03 -.142E-01
   -.454E+01 0.735E+01 -.899E+02   0.409E+01 -.653E+01 0.966E+02   0.411E+00 -.548E+00 -.585E+01   -.684E-02 0.449E-02 -.818E-02
   -.462E+01 -.801E+01 -.911E+02   0.417E+01 0.726E+01 0.980E+02   0.416E+00 0.484E+00 -.603E+01   -.702E-02 -.372E-02 -.897E-02
   0.411E+02 -.416E+02 -.133E+03   -.423E+02 0.423E+02 0.140E+03   0.118E+01 -.707E+00 -.612E+01   0.748E-02 0.268E-02 0.120E-01
   0.383E+02 0.413E+02 -.132E+03   -.393E+02 -.421E+02 0.139E+03   0.942E+00 0.718E+00 -.617E+01   0.851E-02 -.226E-02 0.124E-01
   0.104E+02 0.244E+00 -.106E+03   -.110E+02 -.272E+00 0.113E+03   0.499E+00 0.235E-01 -.643E+01   0.375E-02 -.593E-03 0.724E-02
   0.911E+00 -.879E+01 -.111E+03   -.100E+01 0.903E+01 0.119E+03   0.924E-01 -.256E+00 -.675E+01   0.126E-02 -.472E-03 0.882E-02
   -.874E+00 0.881E+01 -.111E+03   0.962E+00 -.906E+01 0.119E+03   -.895E-01 0.258E+00 -.675E+01   -.129E-02 0.691E-03 0.882E-02
   0.163E-01 -.868E-02 -.106E+03   -.174E-01 0.969E-02 0.114E+03   0.884E-03 -.852E-03 -.662E+01   -.933E-05 -.221E-03 0.387E-02
   -.383E+02 -.413E+02 -.132E+03   0.393E+02 0.420E+02 0.139E+03   -.941E+00 -.716E+00 -.617E+01   -.854E-02 0.253E-02 0.123E-01
   -.410E+02 0.417E+02 -.133E+03   0.423E+02 -.424E+02 0.140E+03   -.117E+01 0.710E+00 -.612E+01   -.744E-02 -.237E-02 0.121E-01
   -.104E+02 -.316E+00 -.106E+03   0.110E+02 0.352E+00 0.113E+03   -.497E+00 -.311E-01 -.643E+01   -.374E-02 0.104E-05 0.724E-02
   -.115E+01 -.351E+02 0.612E+02   0.125E+01 0.360E+02 -.648E+02   -.895E-01 -.855E+00 0.302E+01   -.911E-03 -.416E-02 0.518E-02
   0.111E+01 0.351E+02 0.613E+02   -.121E+01 -.361E+02 -.649E+02   0.906E-01 0.856E+00 0.303E+01   0.943E-03 0.440E-02 0.523E-02
   -.633E-01 -.374E-01 0.926E+02   0.702E-01 0.409E-01 -.987E+02   -.606E-02 -.318E-02 0.532E+01   0.124E-04 -.250E-03 0.324E-02
   0.187E+02 -.148E+02 0.104E+03   -.194E+02 0.152E+02 -.112E+03   0.707E+00 -.318E+00 0.701E+01   0.108E-01 -.364E-02 -.821E-03
   0.189E+02 0.149E+02 0.105E+03   -.196E+02 -.153E+02 -.114E+03   0.742E+00 0.322E+00 0.723E+01   0.986E-02 0.410E-02 0.336E-04
   0.927E+01 -.351E+00 0.104E+03   -.972E+01 0.355E+00 -.112E+03   0.384E+00 -.174E-02 0.663E+01   0.541E-02 -.586E-03 -.437E-03
   -.189E+02 -.149E+02 0.105E+03   0.196E+02 0.153E+02 -.114E+03   -.741E+00 -.322E+00 0.723E+01   -.989E-02 -.390E-02 0.481E-04
   -.186E+02 0.148E+02 0.104E+03   0.193E+02 -.152E+02 -.112E+03   -.703E+00 0.320E+00 0.702E+01   -.108E-01 0.387E-02 -.833E-03
   -.936E+01 0.320E+00 0.104E+03   0.982E+01 -.321E+00 -.112E+03   -.393E+00 -.747E-03 0.663E+01   -.543E-02 0.151E-03 -.466E-03
 -----------------------------------------------------------------------------------------------
   -.903E-02 -.444E-02 0.150E+02   0.314E-12 -.124E-13 0.668E-12   -.314E-02 0.395E-03 -.283E+01   -.575E-04 -.755E-03 -.305E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00642      5.62375      2.39748        -0.036898     -0.040314     -0.113868
     -0.00644      9.47152      2.39761         0.037452      0.038750     -0.118916
      3.83250      1.89349      2.34607        -0.000614     -0.029141     -0.067634
      3.77008      5.66878      2.40292         0.001724      0.136517     -0.021466
      3.76493      9.43388      2.40310        -0.003150     -0.131909     -0.022037
      7.48917      1.88020      2.34609        -0.003135      0.030528     -0.070913
      7.55654      5.66123      2.40313         0.002052      0.134444     -0.022774
      7.55134      9.42638      2.40294        -0.000428     -0.136133     -0.022550
     -0.00360     -0.06549      0.11892         0.017246     -0.084475     -0.018183
      0.00350      3.83941      0.11868        -0.018574      0.078012     -0.030846
      0.00000      7.54748      0.02286         0.000314      0.007093     -0.060792
      3.76316     -0.00833     -0.01179        -0.169893     -0.027193     -0.168433
      3.76799      3.78480     -0.01771        -0.163978     -0.028220     -0.164732
      3.77053      7.54652     -0.00739         0.040073      0.047804      0.071894
      7.55338     -0.01095     -0.01769         0.162575      0.028957     -0.165375
      7.55819      3.78237     -0.01193         0.170904      0.021240     -0.164872
      7.55088      7.54874     -0.00746        -0.040032     -0.045043      0.073576
      1.85470     -0.01807      7.20033        -0.079766      0.038045      0.088574
      1.85239      3.78966      7.20027        -0.079580     -0.028767      0.091256
      1.87249      7.54878      7.18787         0.070784     -0.000939     -0.072613
      5.65861     -0.00900      7.19092         0.003023     -0.070162      0.129447
      5.66272      3.78281      7.19088        -0.000995      0.069085      0.130084
      5.66078      7.54761      7.18594        -0.000544      0.001176     -0.002007
      9.46905     -0.01591      7.20024         0.077051      0.029452      0.090208
      9.46664      3.79186      7.20029         0.080696     -0.037052      0.087400
      9.44920      7.54636      7.18792        -0.070189      0.002995     -0.073938
      1.96032      1.88885      4.83058         0.047131     -0.012340      0.313180
      1.88684      5.66265      4.78764        -0.083260      0.006464      0.000003
      1.88451      9.43660      4.78285        -0.039492     -0.017114      0.021200
      5.66076      1.88693      4.82844        -0.001758     -0.001587      0.094017
      5.65946      5.66072      4.78731         0.039382      0.073331     -0.017402
      5.66199      9.43453      4.78731        -0.040276     -0.071918     -0.016730
      9.36102      1.88503      4.83066        -0.045339      0.008792      0.313510
      9.43689      5.65861      4.78282         0.041460      0.019359      0.022019
      9.43459      9.43259      4.78771         0.080809     -0.005854      0.000588
      0.00004      1.88687      0.26769         0.000962      0.001495     -0.251457
     -0.00584      5.69361      0.37634         0.009084      0.187557     -0.016238
      0.00587      9.40165      0.37639        -0.009006     -0.189272     -0.016654
      3.78934      1.88918      0.39997         0.103858      0.010233      0.058792
      3.77802      5.65791      0.41739         0.040461      0.000048      0.019886
      3.77822      9.43929      0.41902         0.030645     -0.005123     -0.002938
      7.53217      1.88463      0.39994        -0.103808     -0.008925      0.060099
      7.54322      5.65598      0.41899        -0.030316      0.004602     -0.002921
      7.54342      9.43736      0.41739        -0.040531     -0.001266      0.019685
     -0.01926     -0.06518      1.92698         0.040043     -0.086179      0.040237
      0.01926      3.83897      1.92695        -0.040329      0.088698      0.037142
     -0.00001      7.54768      1.95478         0.000076     -0.002263      0.033595
      3.73913      0.01336      1.99798        -0.099305      0.104385      0.003484
      3.74462      3.76506      1.99823        -0.102001     -0.080589      0.000304
      3.77471      7.54990      1.98378        -0.020683     -0.038891      0.012633
      7.57679      0.00871      1.99822         0.102264      0.082090      0.001179
      7.58229      3.76046      1.99799         0.099798     -0.104121      0.003335
      7.54671      7.54539      1.98376         0.020766      0.036802      0.012674
      0.00006      1.88688      4.51179        -0.001296      0.000042      0.276284
      0.00160      5.65968      4.38809         0.020713      0.000291     -0.014578
     -0.00164      9.43554      4.38808        -0.020157     -0.000362     -0.013398
      3.78516      1.88166      4.37470        -0.004181      0.018576     -0.052551
      3.77876      5.66051      4.38098         0.029915      0.014975     -0.014821
      3.77670      9.43441      4.37943         0.044959     -0.001810      0.004088
      7.53631      1.89219      4.37477         0.004385     -0.018465     -0.053083
      7.54474      5.66082      4.37943        -0.045131      0.001431      0.004088
      7.54267      9.43476      4.38099        -0.029704     -0.015322     -0.014712
      1.88095      1.89889      2.75991        -0.005653     -0.039050     -0.024090
      1.89798      5.66246      2.81363         0.065926      0.053195      0.027026
      1.89378      9.43899      2.81251         0.026837     -0.037458      0.017800
      5.66076      1.88690      2.81689         0.000842      0.000024     -0.078384
      5.66266      5.65282      2.80455        -0.034835     -0.075470      0.012792
      5.65877      9.44245      2.80455         0.034738      0.075294      0.012724
      9.44055      1.87486      2.75995         0.005906      0.039222     -0.023963
      9.42763      5.65633      2.81251        -0.025842      0.036986      0.017073
      9.42345      9.43287      2.81359        -0.066453     -0.053478      0.028085
      1.89553      0.00084      5.18955         0.067509      0.096950     -0.066792
      1.89728      3.77288      5.18962         0.074097     -0.072384     -0.067700
      1.89043      7.54939      5.20292         0.015329     -0.024985      0.072702
      5.66273      0.00070      5.20268        -0.001567      0.048819      0.027239
      5.65869      3.77312      5.20269         0.001887     -0.048077      0.027448
      5.66071      7.54764      5.20196         0.000192     -0.000871      0.011464
      9.42413      0.00094      5.18960        -0.073604      0.073039     -0.067699
      9.42590      3.77294      5.18953        -0.067532     -0.096094     -0.067205
      9.43101      7.54587      5.20290        -0.015171      0.023395      0.073259
      1.87598      1.88724      6.76469         0.029870     -0.000206     -0.193645
      1.88736      5.65175      6.77269        -0.016693      0.201404      0.022761
      1.88698      9.44468      6.77173        -0.018584     -0.207894      0.045537
      5.66072      1.88691      6.77395         0.000071      0.000919     -0.025743
      5.66082      5.65905      6.77219         0.002434     -0.004318      0.032306
      5.66061      9.43621      6.77218        -0.002277      0.003277      0.032383
      9.44544      1.88661      6.76469        -0.029994      0.000482     -0.194049
      9.43446      5.65053      6.77173         0.018549      0.208632      0.045263
      9.43406      9.44351      6.77264         0.017069     -0.202722      0.023297
      1.88627     -0.00837      9.16513         0.087975     -0.087327      0.060585
      1.88638      3.78361      9.16409         0.113460      0.097809      0.052559
      1.89575      7.54583      9.16138        -0.045880     -0.001625     -0.033077
      5.65915      0.00027      9.16974         0.015801     -0.050811     -0.008166
      5.66230      3.77356      9.16976        -0.016415      0.050945     -0.008798
      5.66072      7.54763      9.16698        -0.000114     -0.000212     -0.026015
      9.43504     -0.00980      9.16411        -0.113389     -0.097663      0.052495
      9.43519      3.78221      9.16508        -0.087871      0.087650      0.061052
      9.42569      7.54948      9.16139         0.046459      0.000404     -0.033311
     -0.00015      0.02027      7.58211        -0.002949     -0.000569     -0.098872
      0.00008      3.75355      7.58206         0.004947      0.000774     -0.098027
      0.00001      7.54764      7.57839         0.000018     -0.000430     -0.041720
      3.76782      0.00645      7.59860         0.150566      0.011922      0.044484
      3.76895      3.76777      7.59772         0.154165     -0.007904      0.065680
      3.77497      7.54776      7.59804         0.001076      0.001533     -0.032103
      7.55249      0.00605      7.59767        -0.153978      0.007924      0.066451
      7.55367      3.76737      7.59859        -0.152540     -0.011592      0.044285
      7.54647      7.54750      7.59806        -0.000640     -0.001981     -0.032418
 -----------------------------------------------------------------------------------
    total drift:                               -0.005934      0.002318     -0.212248


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.91535805 eV

  energy  without entropy=    -1172.91535805  energy(sigma->0) =    -1172.91535805
 
 d Force = 0.2377830E-01[-0.994E-02, 0.575E-01]  d Energy = 0.2342018E-01 0.358E-03
 d Force =-0.3067853E+01[-0.369E+01,-0.245E+01]  d Ewald  =-0.3068336E+01 0.483E-03


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


    POTLOK:  cpu time    2.7575: real time    2.7806


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




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


    WAVPRE:  cpu time    0.0373: real time    0.0611
    FEWALD:  cpu time    0.0060: real time    0.0064

 real space projection operators:
  total allocation   :      26227.58 KBytes
  max/ min on nodes  :       2194.09       2169.45

    ORTHCH:  cpu time    0.3596: real time    0.3655
     LOOP+:  cpu time  625.2288: real time  635.0780


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


    POTLOK:  cpu time    0.3180: real time    0.3202
    SETDIJ:  cpu time    2.4390: real time    2.4492
     EDDAV:  cpu time   60.7597: real time   61.3961
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1220: real time    0.1225
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   63.6413: real time   64.2905

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.7876564E-01  (-0.4449158E+00)
 number of electron     851.9999717 magnetization       3.9999998
 augmentation part      163.9756585 magnetization       0.8735026

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26058.61935326
  -exchange      EXHF   =      2657.49489116
  -V(xc)+E(xc)   XCENC  =      3212.33754195
  PAW double counting   =    103340.88650182  -102389.54572727
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.27503686
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.83659644 eV

  energy without entropy =    -1172.83659644  energy(sigma->0) =    -1172.83659644
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3202: real time    0.3266
    SETDIJ:  cpu time    2.4510: real time    2.4663
     EDDAV:  cpu time   60.0392: real time   60.7116
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1221
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9343: real time   63.6289

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.9622232E-01  (-0.4449547E-01)
 number of electron     851.9999717 magnetization       3.9999997
 augmentation part      163.9709242 magnetization       0.8729676

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26058.66348123
  -exchange      EXHF   =      2657.50540266
  -V(xc)+E(xc)   XCENC  =      3212.33676502
  PAW double counting   =    103347.01964204  -102395.64827035
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.36746291
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93281876 eV

  energy without entropy =    -1172.93281876  energy(sigma->0) =    -1172.93281876
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3192
    SETDIJ:  cpu time    2.4458: real time    2.4556
     EDDAV:  cpu time   59.5500: real time   61.2131
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1190: real time    0.1223
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.4350: real time   64.1125

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.5846799E-02  (-0.4199701E-02)
 number of electron     851.9999716 magnetization       3.9999997
 augmentation part      163.9682420 magnetization       0.8727584

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26058.95036329
  -exchange      EXHF   =      2657.53873642
  -V(xc)+E(xc)   XCENC  =      3212.34264631
  PAW double counting   =    103353.74224195  -102402.33795154
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.15856143
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93866556 eV

  energy without entropy =    -1172.93866556  energy(sigma->0) =    -1172.93866556
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3196: real time    0.3250
    SETDIJ:  cpu time    2.4379: real time    2.4480
     EDDAV:  cpu time   60.0632: real time   60.6677
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1225
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9455: real time   63.5655

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.4865567E-03  (-0.2864437E-03)
 number of electron     851.9999716 magnetization       3.9999997
 augmentation part      163.9676971 magnetization       0.8730355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26059.11497423
  -exchange      EXHF   =      2657.54766405
  -V(xc)+E(xc)   XCENC  =      3212.34666275
  PAW double counting   =    103357.61559004  -102406.17978005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.03792758
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93817900 eV

  energy without entropy =    -1172.93817900  energy(sigma->0) =    -1172.93817900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3225: real time    0.3229
    SETDIJ:  cpu time    2.4519: real time    2.4527
     EDDAV:  cpu time   58.5127: real time   59.0267
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1242
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.4128: real time   61.9290

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.1079991E-03  (-0.6790775E-04)
 number of electron     851.9999716 magnetization       3.9999997
 augmentation part      163.9670586 magnetization       0.8730848

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26059.17879869
  -exchange      EXHF   =      2657.54276179
  -V(xc)+E(xc)   XCENC  =      3212.34845524
  PAW double counting   =    103359.72251735  -102408.26402393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.99356878
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93807101 eV

  energy without entropy =    -1172.93807101  energy(sigma->0) =    -1172.93807101
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3199
    SETDIJ:  cpu time    2.4403: real time    2.4673
     EDDAV:  cpu time   59.0525: real time   59.9039
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1185: real time    0.1198
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9302: real time   62.8132

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) :-0.3057663E-05  (-0.1890653E-04)
 number of electron     851.9999716 magnetization       3.9999997
 augmentation part      163.9670262 magnetization       0.8732371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26059.20936636
  -exchange      EXHF   =      2657.53994272
  -V(xc)+E(xc)   XCENC  =      3212.34913270
  PAW double counting   =    103360.98862556  -102409.51149039
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.97950432
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93807406 eV

  energy without entropy =    -1172.93807406  energy(sigma->0) =    -1172.93807406
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     14(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3219: real time    0.3235
    SETDIJ:  cpu time    2.4599: real time    2.4730
     EDDAV:  cpu time   57.4631: real time   57.9675
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2459: real time   60.7650

 eigenvalue-minimisations  :  2376
 total energy-change (2. order) : 0.9233918E-06  (-0.4533198E-05)
 number of electron     851.9999716 magnetization       3.9999997
 augmentation part      163.9670262 magnetization       0.8732371

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57920.93253686
  -Hartree energ DENC   =    -26059.22755078
  -exchange      EXHF   =      2657.54006280
  -V(xc)+E(xc)   XCENC  =      3212.34956169
  PAW double counting   =    103361.73317050  -102410.24491079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13544.97299258
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93807314 eV

  energy without entropy =    -1172.93807314  energy(sigma->0) =    -1172.93807314
  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 -72.1968       2 -72.1968       3 -72.4657       4 -72.5311       5 -72.5254
       6 -72.4661       7 -72.5256       8 -72.5308       9 -72.0828      10 -72.0840
      11 -72.2803      12 -72.5181      13 -72.5228      14 -72.5188      15 -72.5224
      16 -72.5185      17 -72.5186      18 -72.4600      19 -72.4621      20 -72.5167
      21 -72.5316      22 -72.5318      23 -72.5168      24 -72.4617      25 -72.4603
      26 -72.5167      27 -72.5914      28 -72.5054      29 -72.4996      30 -72.5932
      31 -72.5199      32 -72.5199      33 -72.5914      34 -72.4999      35 -72.5053
      36 -65.0484      37 -64.1473      38 -64.1460      39 -64.2505      40 -64.2139
      41 -64.2035      42 -64.2503      43 -64.2037      44 -64.2135      45 -63.8825
      46 -63.8812      47 -63.8149      48 -64.2976      49 -64.2951      50 -64.1970
      51 -64.2951      52 -64.2978      53 -64.1966      54 -65.2801      55 -64.1333
      56 -64.1333      57 -64.3650      58 -64.2010      59 -64.1904      60 -64.3658
      61 -64.1909      62 -64.2011      63 -65.1838      64 -64.1933      65 -64.1937
      66 -64.4104      67 -64.1808      68 -64.1807      69 -65.1836      70 -64.1940
      71 -64.1928      72 -64.1691      73 -64.1726      74 -64.1620      75 -64.2187
      76 -64.2189      77 -64.1962      78 -64.1727      79 -64.1698      80 -64.1618
      81 -64.3114      82 -64.2058      83 -64.2076      84 -64.2864      85 -64.2180
      86 -64.2179      87 -64.3117      88 -64.2081      89 -64.2060      90 -64.1284
      91 -64.1331      92 -64.1538      93 -64.1651      94 -64.1651      95 -64.1622
      96 -64.1320      97 -64.1292      98 -64.1538      99 -64.0709     100 -64.0716
     101 -64.1441     102 -64.1538     103 -64.1506     104 -64.1483     105 -64.1495
     106 -64.1541     107 -64.1481
 
 
 
 E-fermi :   2.3773     XC(G=0):  -8.7465     alpha+bet :-12.3988

 Fermi energy:         2.3773015150

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5604      1.00000
      2     -58.5364      1.00000
      3     -58.5359      1.00000
      4     -58.5097      1.00000
      5     -58.5054      1.00000
      6     -58.5000      1.00000
      7     -58.4962      1.00000
      8     -58.4934      1.00000
      9     -58.4918      1.00000
     10     -58.4868      1.00000
     11     -58.4841      1.00000
     12     -58.4840      1.00000
     13     -58.4798      1.00000
     14     -58.4786      1.00000
     15     -58.4776      1.00000
     16     -58.4763      1.00000
     17     -58.4716      1.00000
     18     -58.4715      1.00000
     19     -58.4671      1.00000
     20     -58.4620      1.00000
     21     -58.4613      1.00000
     22     -58.4595      1.00000
     23     -58.4533      1.00000
     24     -58.4532      1.00000
     25     -58.4250      1.00000
     26     -58.4237      1.00000
     27     -58.4217      1.00000
     28     -58.4207      1.00000
     29     -58.4192      1.00000
     30     -58.4184      1.00000
     31     -58.2594      1.00000
     32     -58.1788      1.00000
     33     -58.1782      1.00000
     34     -58.0635      1.00000
     35     -58.0623      1.00000
     36     -33.3527      1.00000
     37     -33.3293      1.00000
     38     -33.3258      1.00000
     39     -33.3163      1.00000
     40     -33.3111      1.00000
     41     -33.3080      1.00000
     42     -33.2916      1.00000
     43     -33.2847      1.00000
     44     -33.2841      1.00000
     45     -33.2708      1.00000
     46     -33.2677      1.00000
     47     -33.2539      1.00000
     48     -33.2535      1.00000
     49     -33.2396      1.00000
     50     -33.2376      1.00000
     51     -33.2355      1.00000
     52     -33.2306      1.00000
     53     -33.2304      1.00000
     54     -33.2111      1.00000
     55     -33.2094      1.00000
     56     -33.2066      1.00000
     57     -33.1920      1.00000
     58     -33.1910      1.00000
     59     -33.1902      1.00000
     60     -33.1860      1.00000
     61     -33.1785      1.00000
     62     -33.1740      1.00000
     63     -33.1605      1.00000
     64     -33.1498      1.00000
     65     -33.1395      1.00000
     66     -33.1392      1.00000
     67     -33.1327      1.00000
     68     -33.1269      1.00000
     69     -33.1242      1.00000
     70     -33.1223      1.00000
     71     -33.1150      1.00000
     72     -33.1099      1.00000
     73     -33.1097      1.00000
     74     -33.1090      1.00000
     75     -33.1048      1.00000
     76     -33.1039      1.00000
     77     -33.0999      1.00000
     78     -33.0969      1.00000
     79     -33.0915      1.00000
     80     -33.0899      1.00000
     81     -33.0894      1.00000
     82     -33.0890      1.00000
     83     -33.0882      1.00000
     84     -33.0850      1.00000
     85     -33.0839      1.00000
     86     -33.0787      1.00000
     87     -33.0665      1.00000
     88     -33.0647      1.00000
     89     -33.0509      1.00000
     90     -33.0484      1.00000
     91     -33.0457      1.00000
     92     -33.0426      1.00000
     93     -33.0387      1.00000
     94     -33.0358      1.00000
     95     -33.0302      1.00000
     96     -33.0236      1.00000
     97     -33.0202      1.00000
     98     -33.0125      1.00000
     99     -33.0097      1.00000
    100     -32.9969      1.00000
    101     -32.9951      1.00000
    102     -32.9930      1.00000
    103     -32.9919      1.00000
    104     -32.9861      1.00000
    105     -32.9844      1.00000
    106     -32.9841      1.00000
    107     -32.9769      1.00000
    108     -32.9717      1.00000
    109     -32.9679      1.00000
    110     -32.9677      1.00000
    111     -32.9643      1.00000
    112     -32.9603      1.00000
    113     -32.9590      1.00000
    114     -32.9554      1.00000
    115     -32.9546      1.00000
    116     -32.9541      1.00000
    117     -32.9490      1.00000
    118     -32.9481      1.00000
    119     -32.9349      1.00000
    120     -32.9324      1.00000
    121     -32.9302      1.00000
    122     -32.9173      1.00000
    123     -32.9139      1.00000
    124     -32.9122      1.00000
    125     -32.9045      1.00000
    126     -32.9038      1.00000
    127     -32.9036      1.00000
    128     -32.9000      1.00000
    129     -32.8995      1.00000
    130     -32.8301      1.00000
    131     -32.7909      1.00000
    132     -32.7869      1.00000
    133     -32.7436      1.00000
    134     -32.7331      1.00000
    135     -32.6824      1.00000
    136     -32.6797      1.00000
    137     -32.6330      1.00000
    138     -32.6305      1.00000
    139     -32.6149      1.00000
    140     -32.6057      1.00000
    141     -17.4706      1.00000
    142     -17.1504      1.00000
    143     -17.1214      1.00000
    144     -17.0219      1.00000
    145     -16.9232      1.00000
    146     -16.8062      1.00000
    147     -16.7669      1.00000
    148     -16.7632      1.00000
    149     -16.6682      1.00000
    150     -16.6281      1.00000
    151     -16.6095      1.00000
    152     -16.5743      1.00000
    153     -16.5409      1.00000
    154     -16.4167      1.00000
    155     -16.3161      1.00000
    156     -16.3052      1.00000
    157     -16.2545      1.00000
    158     -16.2487      1.00000
    159     -16.1039      1.00000
    160     -16.0795      1.00000
    161     -16.0168      1.00000
    162     -16.0144      1.00000
    163     -16.0072      1.00000
    164     -16.0022      1.00000
    165     -15.9911      1.00000
    166     -15.9900      1.00000
    167     -15.9641      1.00000
    168     -15.9533      1.00000
    169     -15.9511      1.00000
    170     -15.9419      1.00000
    171     -15.9206      1.00000
    172     -15.9139      1.00000
    173     -15.8991      1.00000
    174     -15.8972      1.00000
    175     -15.8776      1.00000
    176     -15.8764      1.00000
    177     -15.8762      1.00000
    178     -15.8631      1.00000
    179     -15.8486      1.00000
    180     -15.8156      1.00000
    181     -15.8046      1.00000
    182     -15.7523      1.00000
    183     -15.7515      1.00000
    184     -15.7299      1.00000
    185     -15.6925      1.00000
    186     -15.6774      1.00000
    187     -15.6730      1.00000
    188     -15.6420      1.00000
    189     -15.6300      1.00000
    190     -15.6284      1.00000
    191     -15.6262      1.00000
    192     -15.6013      1.00000
    193     -15.5983      1.00000
    194     -15.5963      1.00000
    195     -15.5553      1.00000
    196     -15.5537      1.00000
    197     -15.5470      1.00000
    198     -15.5459      1.00000
    199     -15.5416      1.00000
    200     -15.5253      1.00000
    201     -15.5152      1.00000
    202     -15.4973      1.00000
    203     -15.4887      1.00000
    204     -15.4770      1.00000
    205     -15.4702      1.00000
    206     -15.4230      1.00000
    207     -15.3993      1.00000
    208     -15.3969      1.00000
    209     -15.3840      1.00000
    210     -15.3763      1.00000
    211     -15.1398      1.00000
    212     -15.0442      1.00000
    213      -3.0652      1.00000
    214      -3.0648      1.00000
    215      -3.0509      1.00000
    216      -3.0484      1.00000
    217      -3.0327      1.00000
    218      -3.0265      1.00000
    219      -2.9978      1.00000
    220      -2.9936      1.00000
    221      -2.9922      1.00000
    222      -2.9653      1.00000
    223      -2.9605      1.00000
    224      -2.9580      1.00000
    225      -2.9458      1.00000
    226      -2.9313      1.00000
    227      -2.9251      1.00000
    228      -2.9171      1.00000
    229      -2.8750      1.00000
    230      -2.8491      1.00000
    231      -2.8427      1.00000
    232      -2.8274      1.00000
    233      -2.7347      1.00000
    234      -2.7102      1.00000
    235      -2.6405      1.00000
    236      -2.6264      1.00000
    237      -2.5379      1.00000
    238      -2.5032      1.00000
    239      -2.4533      1.00000
    240      -2.3922      1.00000
    241      -2.3650      1.00000
    242      -2.2924      1.00000
    243      -2.2601      1.00000
    244      -2.2551      1.00000
    245      -2.2071      1.00000
    246      -2.0865      1.00000
    247      -2.0652      1.00000
    248      -2.0616      1.00000
    249      -2.0194      1.00000
    250      -1.9934      1.00000
    251      -1.9851      1.00000
    252      -1.9672      1.00000
    253      -1.9574      1.00000
    254      -1.9506      1.00000
    255      -1.9330      1.00000
    256      -1.9272      1.00000
    257      -1.9269      1.00000
    258      -1.9107      1.00000
    259      -1.9031      1.00000
    260      -1.9019      1.00000
    261      -1.8938      1.00000
    262      -1.8792      1.00000
    263      -1.8774      1.00000
    264      -1.8650      1.00000
    265      -1.8381      1.00000
    266      -1.8277      1.00000
    267      -1.7984      1.00000
    268      -1.7975      1.00000
    269      -1.7914      1.00000
    270      -1.7562      1.00000
    271      -1.7265      1.00000
    272      -1.7180      1.00000
    273      -1.6712      1.00000
    274      -1.6583      1.00000
    275      -1.6203      1.00000
    276      -1.5250      1.00000
    277      -1.4964      1.00000
    278      -1.4860      1.00000
    279      -1.4746      1.00000
    280      -1.4636      1.00000
    281      -1.4506      1.00000
    282      -1.4319      1.00000
    283      -1.4310      1.00000
    284      -1.3860      1.00000
    285      -1.3436      1.00000
    286      -1.3388      1.00000
    287      -1.3362      1.00000
    288      -1.2942      1.00000
    289      -1.2739      1.00000
    290      -1.2566      1.00000
    291      -1.2414      1.00000
    292      -1.2403      1.00000
    293      -1.2304      1.00000
    294      -1.2185      1.00000
    295      -1.2119      1.00000
    296      -1.2047      1.00000
    297      -1.1885      1.00000
    298      -1.1870      1.00000
    299      -1.1625      1.00000
    300      -1.1530      1.00000
    301      -1.1451      1.00000
    302      -1.1273      1.00000
    303      -1.1236      1.00000
    304      -1.1165      1.00000
    305      -1.1136      1.00000
    306      -1.1098      1.00000
    307      -1.1028      1.00000
    308      -1.0866      1.00000
    309      -1.0849      1.00000
    310      -1.0593      1.00000
    311      -1.0456      1.00000
    312      -1.0366      1.00000
    313      -1.0351      1.00000
    314      -1.0292      1.00000
    315      -1.0056      1.00000
    316      -1.0039      1.00000
    317      -0.9886      1.00000
    318      -0.9640      1.00000
    319      -0.9108      1.00000
    320      -0.8501      1.00000
    321      -0.8468      1.00000
    322      -0.8362      1.00000
    323      -0.8264      1.00000
    324      -0.7371      1.00000
    325      -0.7296      1.00000
    326      -0.7256      1.00000
    327      -0.5485      1.00000
    328      -0.5250      1.00000
    329      -0.5212      1.00000
    330      -0.3961      1.00000
    331      -0.2776      1.00000
    332      -0.2623      1.00000
    333      -0.2423      1.00000
    334      -0.2067      1.00000
    335      -0.1937      1.00000
    336      -0.1447      1.00000
    337      -0.1434      1.00000
    338      -0.1397      1.00000
    339      -0.1309      1.00000
    340      -0.1269      1.00000
    341      -0.1237      1.00000
    342      -0.1086      1.00000
    343      -0.1018      1.00000
    344      -0.1002      1.00000
    345      -0.0834      1.00000
    346      -0.0264      1.00000
    347      -0.0135      1.00000
    348      -0.0107      1.00000
    349       0.0335      1.00000
    350       0.1081      1.00000
    351       0.1999      1.00000
    352       0.3198      1.00000
    353       0.3222      1.00000
    354       0.3625      1.00000
    355       0.3873      1.00000
    356       0.4091      1.00000
    357       0.4217      1.00000
    358       0.4279      1.00000
    359       0.4420      1.00000
    360       0.4543      1.00000
    361       0.4597      1.00000
    362       0.4814      1.00000
    363       0.4919      1.00000
    364       0.5196      1.00000
    365       0.5274      1.00000
    366       0.5371      1.00000
    367       0.5552      1.00000
    368       0.5734      1.00000
    369       0.6077      1.00000
    370       0.6316      1.00000
    371       0.6462      1.00000
    372       0.6816      1.00000
    373       0.6978      1.00000
    374       0.7408      1.00000
    375       0.7462      1.00000
    376       0.7922      1.00000
    377       0.8618      1.00000
    378       0.8750      1.00000
    379       0.9721      1.00000
    380       0.9930      1.00000
    381       1.0789      1.00000
    382       1.0844      1.00000
    383       1.0960      1.00000
    384       1.1328      1.00000
    385       1.1810      1.00000
    386       1.1839      1.00000
    387       1.1846      1.00000
    388       1.2322      1.00000
    389       1.2411      1.00000
    390       1.2632      1.00000
    391       1.2653      1.00000
    392       1.2675      1.00000
    393       1.2855      1.00000
    394       1.2857      1.00000
    395       1.2918      1.00000
    396       1.3030      1.00000
    397       1.3175      1.00000
    398       1.3256      1.00000
    399       1.3643      1.00000
    400       1.3754      1.00000
    401       1.3789      1.00000
    402       1.3974      1.00000
    403       1.4086      1.00000
    404       1.4323      1.00000
    405       1.4419      1.00000
    406       1.4538      1.00000
    407       1.4559      1.00000
    408       1.4582      1.00000
    409       1.5021      1.00000
    410       1.5179      1.00000
    411       1.5872      1.00000
    412       1.6388      1.00000
    413       1.6658      1.00000
    414       1.6797      1.00000
    415       1.7711      1.00000
    416       1.8353      1.00000
    417       1.8694      1.00000
    418       1.8863      1.00000
    419       1.9001      1.00000
    420       1.9107      1.00000
    421       1.9206      1.00000
    422       1.9417      1.00000
    423       2.0164      1.00000
    424       2.0178      1.00000
    425       2.0392      1.00000
    426       2.0432      1.00000
    427       2.0474      1.00000
    428       2.0511      1.00000
    429       5.9099      0.00000
    430       6.2766      0.00000
    431       6.3465      0.00000
    432       6.7214      0.00000
    433       6.8280      0.00000
    434       6.8399      0.00000
    435       6.8412      0.00000
    436       6.8940      0.00000
    437       6.8951      0.00000
    438       6.8990      0.00000
    439       6.9064      0.00000
    440       6.9251      0.00000
    441       7.0175      0.00000
    442       7.0204      0.00000
    443       7.0307      0.00000
    444       7.0353      0.00000
    445       7.0396      0.00000
    446       7.0432      0.00000
    447       7.0772      0.00000
    448       7.0912      0.00000
    449       7.1052      0.00000
    450       7.1121      0.00000
    451       7.1245      0.00000
    452       7.1307      0.00000
    453       7.1416      0.00000
    454       7.1433      0.00000
    455       7.1886      0.00000
    456       7.2036      0.00000
    457       7.2264      0.00000
    458       7.2313      0.00000
    459       7.2357      0.00000
    460       7.2482      0.00000
    461       7.2502      0.00000
    462       7.2675      0.00000
    463       7.3023      0.00000
    464       7.3176      0.00000
    465       7.3298      0.00000
    466       7.3439      0.00000
    467       7.3458      0.00000
    468       7.3675      0.00000
    469       7.3720      0.00000
    470       7.4246      0.00000
    471       7.4354      0.00000
    472       7.4420      0.00000
    473       7.4495      0.00000
    474       7.4495      0.00000
    475       7.4530      0.00000
    476       7.4643      0.00000
    477       7.4684      0.00000
    478       7.4753      0.00000
    479       7.4802      0.00000
    480       7.5010      0.00000
    481       7.5095      0.00000
    482       7.5134      0.00000
    483       7.5247      0.00000
    484       7.5431      0.00000
    485       7.5470      0.00000
    486       7.5599      0.00000
    487       7.6067      0.00000
    488       7.6336      0.00000
    489       7.6627      0.00000
    490       7.6729      0.00000
    491       7.7131      0.00000
    492       7.7428      0.00000
    493       7.7697      0.00000
    494       7.7770      0.00000
    495       7.7907      0.00000
    496       7.8289      0.00000
    497       7.8340      0.00000
    498       7.8556      0.00000
    499       7.8707      0.00000
    500       7.8993      0.00000
    501       7.9133      0.00000
    502       7.9497      0.00000
    503       7.9596      0.00000
    504       7.9840      0.00000
    505       7.9866      0.00000
    506       8.0421      0.00000
    507       8.0774      0.00000
    508       8.1408      0.00000
    509       8.1896      0.00000
    510       8.2195      0.00000
    511       8.2417      0.00000
    512       8.2688      0.00000
    513       8.3255      0.00000
    514       8.3264      0.00000
    515       8.3566      0.00000
    516       8.3629      0.00000
    517       8.4015      0.00000
    518       8.4103      0.00000
    519       8.4165      0.00000
    520       8.4170      0.00000
    521       8.4267      0.00000
    522       8.4332      0.00000
    523       8.4657      0.00000
    524       8.4771      0.00000
    525       8.4928      0.00000
    526       8.5164      0.00000
    527       8.5283      0.00000
    528       8.5972      0.00000
    529       8.6491      0.00000
    530       8.6555      0.00000
    531       8.6872      0.00000
    532       8.7335      0.00000
    533       8.7675      0.00000
    534       8.7728      0.00000
    535       8.8545      0.00000
    536       8.9120      0.00000
    537       9.0629      0.00000
    538       9.0741      0.00000
    539       9.1000      0.00000
    540       9.1343      0.00000
    541       9.1432      0.00000
    542       9.1899      0.00000
    543       9.1976      0.00000
    544       9.2443      0.00000
    545       9.2528      0.00000
    546       9.5757      0.00000
    547       9.6422      0.00000
    548       9.6852      0.00000
    549       9.7167      0.00000
    550       9.7397      0.00000
    551       9.7510      0.00000
    552       9.7581      0.00000
    553       9.8053      0.00000
    554       9.8258      0.00000
    555       9.8318      0.00000
    556       9.8350      0.00000
    557       9.8695      0.00000
    558       9.8939      0.00000
    559       9.9405      0.00000
    560       9.9853      0.00000
    561       9.9883      0.00000
    562      10.0195      0.00000
    563      10.0354      0.00000
    564      10.0404      0.00000
    565      10.0453      0.00000
    566      10.0646      0.00000
    567      10.0987      0.00000
    568      10.1307      0.00000
 Fermi energy:         2.3773015150

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5866      1.00000
      2     -58.5860      1.00000
      3     -58.5627      1.00000
      4     -58.5109      1.00000
      5     -58.5066      1.00000
      6     -58.5018      1.00000
      7     -58.4974      1.00000
      8     -58.4951      1.00000
      9     -58.4931      1.00000
     10     -58.4889      1.00000
     11     -58.4877      1.00000
     12     -58.4848      1.00000
     13     -58.4809      1.00000
     14     -58.4808      1.00000
     15     -58.4797      1.00000
     16     -58.4779      1.00000
     17     -58.4748      1.00000
     18     -58.4724      1.00000
     19     -58.4682      1.00000
     20     -58.4635      1.00000
     21     -58.4627      1.00000
     22     -58.4616      1.00000
     23     -58.4614      1.00000
     24     -58.4597      1.00000
     25     -58.4544      1.00000
     26     -58.4541      1.00000
     27     -58.4248      1.00000
     28     -58.4244      1.00000
     29     -58.4223      1.00000
     30     -58.4219      1.00000
     31     -58.2608      1.00000
     32     -58.1762      1.00000
     33     -58.1757      1.00000
     34     -58.0945      1.00000
     35     -58.0933      1.00000
     36     -33.3617      1.00000
     37     -33.3424      1.00000
     38     -33.3319      1.00000
     39     -33.3270      1.00000
     40     -33.3256      1.00000
     41     -33.3148      1.00000
     42     -33.3119      1.00000
     43     -33.2887      1.00000
     44     -33.2857      1.00000
     45     -33.2754      1.00000
     46     -33.2699      1.00000
     47     -33.2674      1.00000
     48     -33.2633      1.00000
     49     -33.2535      1.00000
     50     -33.2499      1.00000
     51     -33.2474      1.00000
     52     -33.2361      1.00000
     53     -33.2355      1.00000
     54     -33.2251      1.00000
     55     -33.2244      1.00000
     56     -33.2174      1.00000
     57     -33.2066      1.00000
     58     -33.1994      1.00000
     59     -33.1959      1.00000
     60     -33.1917      1.00000
     61     -33.1893      1.00000
     62     -33.1809      1.00000
     63     -33.1752      1.00000
     64     -33.1550      1.00000
     65     -33.1548      1.00000
     66     -33.1454      1.00000
     67     -33.1388      1.00000
     68     -33.1342      1.00000
     69     -33.1310      1.00000
     70     -33.1306      1.00000
     71     -33.1275      1.00000
     72     -33.1216      1.00000
     73     -33.1205      1.00000
     74     -33.1185      1.00000
     75     -33.1114      1.00000
     76     -33.1084      1.00000
     77     -33.1066      1.00000
     78     -33.1025      1.00000
     79     -33.1002      1.00000
     80     -33.0979      1.00000
     81     -33.0928      1.00000
     82     -33.0921      1.00000
     83     -33.0912      1.00000
     84     -33.0902      1.00000
     85     -33.0900      1.00000
     86     -33.0851      1.00000
     87     -33.0715      1.00000
     88     -33.0699      1.00000
     89     -33.0621      1.00000
     90     -33.0560      1.00000
     91     -33.0551      1.00000
     92     -33.0496      1.00000
     93     -33.0474      1.00000
     94     -33.0443      1.00000
     95     -33.0363      1.00000
     96     -33.0361      1.00000
     97     -33.0314      1.00000
     98     -33.0220      1.00000
     99     -33.0142      1.00000
    100     -33.0021      1.00000
    101     -33.0017      1.00000
    102     -33.0004      1.00000
    103     -32.9971      1.00000
    104     -32.9935      1.00000
    105     -32.9919      1.00000
    106     -32.9906      1.00000
    107     -32.9886      1.00000
    108     -32.9738      1.00000
    109     -32.9726      1.00000
    110     -32.9719      1.00000
    111     -32.9715      1.00000
    112     -32.9658      1.00000
    113     -32.9648      1.00000
    114     -32.9626      1.00000
    115     -32.9601      1.00000
    116     -32.9597      1.00000
    117     -32.9570      1.00000
    118     -32.9528      1.00000
    119     -32.9425      1.00000
    120     -32.9344      1.00000
    121     -32.9334      1.00000
    122     -32.9187      1.00000
    123     -32.9181      1.00000
    124     -32.9173      1.00000
    125     -32.9130      1.00000
    126     -32.9095      1.00000
    127     -32.9077      1.00000
    128     -32.9058      1.00000
    129     -32.9015      1.00000
    130     -32.8311      1.00000
    131     -32.7898      1.00000
    132     -32.7862      1.00000
    133     -32.7681      1.00000
    134     -32.7460      1.00000
    135     -32.7062      1.00000
    136     -32.6876      1.00000
    137     -32.6572      1.00000
    138     -32.6545      1.00000
    139     -32.6290      1.00000
    140     -32.6191      1.00000
    141     -17.1997      1.00000
    142     -16.8296      1.00000
    143     -16.8274      1.00000
    144     -16.7959      1.00000
    145     -16.7342      1.00000
    146     -16.6242      1.00000
    147     -16.5836      1.00000
    148     -16.5775      1.00000
    149     -16.5332      1.00000
    150     -16.5305      1.00000
    151     -16.4256      1.00000
    152     -16.2984      1.00000
    153     -16.2919      1.00000
    154     -16.2410      1.00000
    155     -16.1664      1.00000
    156     -16.0948      1.00000
    157     -16.0014      1.00000
    158     -15.9910      1.00000
    159     -15.9907      1.00000
    160     -15.9806      1.00000
    161     -15.9717      1.00000
    162     -15.9609      1.00000
    163     -15.9506      1.00000
    164     -15.9501      1.00000
    165     -15.9477      1.00000
    166     -15.9363      1.00000
    167     -15.9157      1.00000
    168     -15.9129      1.00000
    169     -15.9047      1.00000
    170     -15.8947      1.00000
    171     -15.8910      1.00000
    172     -15.8665      1.00000
    173     -15.8659      1.00000
    174     -15.8632      1.00000
    175     -15.8520      1.00000
    176     -15.8024      1.00000
    177     -15.7988      1.00000
    178     -15.7400      1.00000
    179     -15.7369      1.00000
    180     -15.7114      1.00000
    181     -15.6920      1.00000
    182     -15.6666      1.00000
    183     -15.6649      1.00000
    184     -15.6350      1.00000
    185     -15.6193      1.00000
    186     -15.6167      1.00000
    187     -15.6037      1.00000
    188     -15.5958      1.00000
    189     -15.5903      1.00000
    190     -15.5757      1.00000
    191     -15.5525      1.00000
    192     -15.5463      1.00000
    193     -15.5390      1.00000
    194     -15.5299      1.00000
    195     -15.5246      1.00000
    196     -15.5156      1.00000
    197     -15.5110      1.00000
    198     -15.4874      1.00000
    199     -15.4707      1.00000
    200     -15.4673      1.00000
    201     -15.4570      1.00000
    202     -15.4095      1.00000
    203     -15.3971      1.00000
    204     -15.3761      1.00000
    205     -15.3687      1.00000
    206     -15.3682      1.00000
    207     -15.0837      1.00000
    208     -14.9998      1.00000
    209     -14.8841      1.00000
    210     -14.7118      1.00000
    211     -14.6320      1.00000
    212     -14.5556      1.00000
    213      -3.0450      1.00000
    214      -3.0364      1.00000
    215      -3.0298      1.00000
    216      -3.0277      1.00000
    217      -3.0230      1.00000
    218      -3.0125      1.00000
    219      -2.9774      1.00000
    220      -2.9668      1.00000
    221      -2.9665      1.00000
    222      -2.9469      1.00000
    223      -2.9338      1.00000
    224      -2.9238      1.00000
    225      -2.9123      1.00000
    226      -2.9063      1.00000
    227      -2.8806      1.00000
    228      -2.8671      1.00000
    229      -2.8414      1.00000
    230      -2.8144      1.00000
    231      -2.7963      1.00000
    232      -2.7196      1.00000
    233      -2.7035      1.00000
    234      -2.5816      1.00000
    235      -2.5389      1.00000
    236      -2.4169      1.00000
    237      -2.3842      1.00000
    238      -2.3684      1.00000
    239      -2.3661      1.00000
    240      -2.3618      1.00000
    241      -2.2782      1.00000
    242      -2.2205      1.00000
    243      -2.2104      1.00000
    244      -2.2074      1.00000
    245      -2.0860      1.00000
    246      -2.0246      1.00000
    247      -1.9779      1.00000
    248      -1.9514      1.00000
    249      -1.9444      1.00000
    250      -1.9378      1.00000
    251      -1.9308      1.00000
    252      -1.9252      1.00000
    253      -1.9245      1.00000
    254      -1.9113      1.00000
    255      -1.9025      1.00000
    256      -1.9000      1.00000
    257      -1.8963      1.00000
    258      -1.8748      1.00000
    259      -1.8694      1.00000
    260      -1.8349      1.00000
    261      -1.7995      1.00000
    262      -1.7977      1.00000
    263      -1.7966      1.00000
    264      -1.7805      1.00000
    265      -1.7498      1.00000
    266      -1.7497      1.00000
    267      -1.7319      1.00000
    268      -1.6854      1.00000
    269      -1.6459      1.00000
    270      -1.6322      1.00000
    271      -1.6281      1.00000
    272      -1.6266      1.00000
    273      -1.6195      1.00000
    274      -1.4817      1.00000
    275      -1.4661      1.00000
    276      -1.4238      1.00000
    277      -1.3915      1.00000
    278      -1.3617      1.00000
    279      -1.3520      1.00000
    280      -1.3358      1.00000
    281      -1.3265      1.00000
    282      -1.2951      1.00000
    283      -1.2755      1.00000
    284      -1.2703      1.00000
    285      -1.2624      1.00000
    286      -1.2467      1.00000
    287      -1.2410      1.00000
    288      -1.2363      1.00000
    289      -1.2067      1.00000
    290      -1.2037      1.00000
    291      -1.2003      1.00000
    292      -1.2003      1.00000
    293      -1.1867      1.00000
    294      -1.1771      1.00000
    295      -1.1590      1.00000
    296      -1.1556      1.00000
    297      -1.1327      1.00000
    298      -1.1280      1.00000
    299      -1.1197      1.00000
    300      -1.1141      1.00000
    301      -1.0983      1.00000
    302      -1.0812      1.00000
    303      -1.0797      1.00000
    304      -1.0658      1.00000
    305      -1.0497      1.00000
    306      -1.0496      1.00000
    307      -1.0381      1.00000
    308      -1.0163      1.00000
    309      -1.0125      1.00000
    310      -0.9964      1.00000
    311      -0.9844      1.00000
    312      -0.9834      1.00000
    313      -0.9283      1.00000
    314      -0.9096      1.00000
    315      -0.8977      1.00000
    316      -0.8915      1.00000
    317      -0.8650      1.00000
    318      -0.8225      1.00000
    319      -0.8152      1.00000
    320      -0.7821      1.00000
    321      -0.7229      1.00000
    322      -0.6884      1.00000
    323      -0.6087      1.00000
    324      -0.6017      1.00000
    325      -0.5722      1.00000
    326      -0.3954      1.00000
    327      -0.2812      1.00000
    328      -0.2356      1.00000
    329      -0.2299      1.00000
    330      -0.2248      1.00000
    331      -0.2184      1.00000
    332      -0.1534      1.00000
    333      -0.1479      1.00000
    334      -0.1305      1.00000
    335      -0.1207      1.00000
    336      -0.1199      1.00000
    337      -0.1122      1.00000
    338      -0.1119      1.00000
    339      -0.0955      1.00000
    340      -0.0697      1.00000
    341      -0.0312      1.00000
    342      -0.0137      1.00000
    343       0.0236      1.00000
    344       0.0364      1.00000
    345       0.0891      1.00000
    346       0.1360      1.00000
    347       0.2162      1.00000
    348       0.3542      1.00000
    349       0.3947      1.00000
    350       0.3968      1.00000
    351       0.4246      1.00000
    352       0.4520      1.00000
    353       0.4543      1.00000
    354       0.4587      1.00000
    355       0.4782      1.00000
    356       0.4881      1.00000
    357       0.4950      1.00000
    358       0.4971      1.00000
    359       0.5524      1.00000
    360       0.5561      1.00000
    361       0.5591      1.00000
    362       0.5631      1.00000
    363       0.5762      1.00000
    364       0.6299      1.00000
    365       0.6650      1.00000
    366       0.6763      1.00000
    367       0.7034      1.00000
    368       0.7212      1.00000
    369       0.7811      1.00000
    370       0.7970      1.00000
    371       0.8044      1.00000
    372       0.8587      1.00000
    373       0.8770      1.00000
    374       0.9203      1.00000
    375       0.9696      1.00000
    376       1.1129      1.00000
    377       1.1135      1.00000
    378       1.1355      1.00000
    379       1.1815      1.00000
    380       1.1829      1.00000
    381       1.1994      1.00000
    382       1.2075      1.00000
    383       1.2434      1.00000
    384       1.2703      1.00000
    385       1.2738      1.00000
    386       1.2794      1.00000
    387       1.2808      1.00000
    388       1.2836      1.00000
    389       1.3114      1.00000
    390       1.3197      1.00000
    391       1.3270      1.00000
    392       1.3329      1.00000
    393       1.3389      1.00000
    394       1.3686      1.00000
    395       1.3800      1.00000
    396       1.3954      1.00000
    397       1.4001      1.00000
    398       1.4441      1.00000
    399       1.4543      1.00000
    400       1.4632      1.00000
    401       1.4811      1.00000
    402       1.5072      1.00000
    403       1.5413      1.00000
    404       1.5456      1.00000
    405       1.5730      1.00000
    406       1.5920      1.00000
    407       1.6469      1.00000
    408       1.7032      1.00000
    409       1.7249      1.00000
    410       1.7368      1.00000
    411       1.7781      1.00000
    412       1.8535      1.00000
    413       1.8923      1.00000
    414       1.9078      1.00000
    415       1.9223      1.00000
    416       1.9236      1.00000
    417       2.0095      1.00000
    418       2.0132      1.00000
    419       2.0137      1.00000
    420       2.0623      1.00000
    421       2.1021      1.00000
    422       2.1044      1.00000
    423       2.1348      1.00000
    424       2.1515      1.00000
    425       4.5616      0.00000
    426       4.6209      0.00000
    427       4.6354      0.00000
    428       4.7599      0.00000
    429       5.9092      0.00000
    430       6.2638      0.00000
    431       6.3670      0.00000
    432       6.7179      0.00000
    433       6.8231      0.00000
    434       6.8314      0.00000
    435       6.8521      0.00000
    436       6.8898      0.00000
    437       6.8963      0.00000
    438       6.9126      0.00000
    439       6.9225      0.00000
    440       6.9298      0.00000
    441       7.0093      0.00000
    442       7.0291      0.00000
    443       7.0300      0.00000
    444       7.0305      0.00000
    445       7.0468      0.00000
    446       7.0700      0.00000
    447       7.0838      0.00000
    448       7.0896      0.00000
    449       7.1221      0.00000
    450       7.1304      0.00000
    451       7.1334      0.00000
    452       7.1404      0.00000
    453       7.1426      0.00000
    454       7.1519      0.00000
    455       7.2030      0.00000
    456       7.2279      0.00000
    457       7.2429      0.00000
    458       7.2454      0.00000
    459       7.2475      0.00000
    460       7.2591      0.00000
    461       7.2825      0.00000
    462       7.2884      0.00000
    463       7.3006      0.00000
    464       7.3182      0.00000
    465       7.3403      0.00000
    466       7.3416      0.00000
    467       7.3442      0.00000
    468       7.3668      0.00000
    469       7.3753      0.00000
    470       7.4204      0.00000
    471       7.4421      0.00000
    472       7.4431      0.00000
    473       7.4633      0.00000
    474       7.4660      0.00000
    475       7.4688      0.00000
    476       7.4799      0.00000
    477       7.4951      0.00000
    478       7.4980      0.00000
    479       7.4996      0.00000
    480       7.5048      0.00000
    481       7.5113      0.00000
    482       7.5408      0.00000
    483       7.5431      0.00000
    484       7.5571      0.00000
    485       7.5633      0.00000
    486       7.5812      0.00000
    487       7.6502      0.00000
    488       7.6725      0.00000
    489       7.6761      0.00000
    490       7.7074      0.00000
    491       7.7629      0.00000
    492       7.7748      0.00000
    493       7.7818      0.00000
    494       7.7856      0.00000
    495       7.8009      0.00000
    496       7.8379      0.00000
    497       7.8810      0.00000
    498       7.8840      0.00000
    499       7.8997      0.00000
    500       7.9120      0.00000
    501       7.9245      0.00000
    502       7.9622      0.00000
    503       7.9924      0.00000
    504       8.0107      0.00000
    505       8.0521      0.00000
    506       8.0856      0.00000
    507       8.1513      0.00000
    508       8.2061      0.00000
    509       8.2255      0.00000
    510       8.2633      0.00000
    511       8.2739      0.00000
    512       8.3240      0.00000
    513       8.3270      0.00000
    514       8.3292      0.00000
    515       8.3642      0.00000
    516       8.3694      0.00000
    517       8.3998      0.00000
    518       8.4209      0.00000
    519       8.4238      0.00000
    520       8.4240      0.00000
    521       8.4327      0.00000
    522       8.4409      0.00000
    523       8.4682      0.00000
    524       8.4823      0.00000
    525       8.5052      0.00000
    526       8.5254      0.00000
    527       8.6018      0.00000
    528       8.6083      0.00000
    529       8.6715      0.00000
    530       8.6788      0.00000
    531       8.6909      0.00000
    532       8.7475      0.00000
    533       8.7769      0.00000
    534       8.7883      0.00000
    535       8.8643      0.00000
    536       8.9240      0.00000
    537       9.0626      0.00000
    538       9.0772      0.00000
    539       9.1198      0.00000
    540       9.1353      0.00000
    541       9.1438      0.00000
    542       9.1916      0.00000
    543       9.2132      0.00000
    544       9.2528      0.00000
    545       9.2853      0.00000
    546       9.5876      0.00000
    547       9.6434      0.00000
    548       9.7073      0.00000
    549       9.7348      0.00000
    550       9.7522      0.00000
    551       9.7593      0.00000
    552       9.7610      0.00000
    553       9.8168      0.00000
    554       9.8273      0.00000
    555       9.8363      0.00000
    556       9.8383      0.00000
    557       9.8700      0.00000
    558       9.8998      0.00000
    559       9.9585      0.00000
    560       9.9956      0.00000
    561      10.0095      0.00000
    562      10.0280      0.00000
    563      10.0431      0.00000
    564      10.0447      0.00000
    565      10.0506      0.00000
    566      10.0672      0.00000
    567      10.0996      0.00000
    568      10.1333      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
 -4.763 -19.244   0.014   0.012  -0.000  -0.018  -0.011   0.000
-19.244   7.203   0.008   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.008 -23.151   0.016  -0.001   7.547  -0.012   0.001
  0.012   0.002   0.016 -23.213   0.000  -0.012   7.590  -0.000
 -0.000  -0.000  -0.001   0.000 -23.226   0.001  -0.000   7.599
 -0.018   0.002   7.547  -0.012   0.001   6.385   0.005  -0.000
 -0.011   0.002  -0.012   7.590  -0.000   0.005   6.370   0.000
  0.000  -0.000   0.001  -0.000   7.599  -0.000   0.000   6.362
 -0.001  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.008
  0.007   0.008   0.023   0.012  -0.000  -0.009  -0.009   0.000
 -0.005  -0.009  -0.012   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.023  -0.011  -0.022  -0.011  -0.000   0.013   0.002   0.000
 -0.001  -0.000  -0.000  -0.000   0.014   0.000   0.000  -0.011
  0.009   0.010   0.028   0.015  -0.000  -0.011  -0.012   0.000
 -0.007  -0.010  -0.015   0.008   0.000   0.009  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.013  -0.027  -0.014  -0.001   0.016   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.765 -19.241   0.016   0.012  -0.000  -0.019  -0.012   0.000
-19.241   7.200   0.008   0.002  -0.000   0.002   0.002  -0.000
  0.016   0.008 -23.149   0.016  -0.001   7.547  -0.012   0.001
  0.012   0.002   0.016 -23.211   0.000  -0.012   7.589  -0.000
 -0.000  -0.000  -0.001   0.000 -23.224   0.001  -0.000   7.598
 -0.019   0.002   7.547  -0.012   0.001   6.386   0.005  -0.000
 -0.012   0.002  -0.012   7.589  -0.000   0.005   6.371   0.000
  0.000  -0.000   0.001  -0.000   7.598  -0.000   0.000   6.363
 -0.001  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.008
  0.007   0.008   0.025   0.012  -0.000  -0.010  -0.009   0.000
 -0.006  -0.008  -0.013   0.006   0.000   0.008  -0.005  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.024  -0.012  -0.000   0.015   0.003   0.000
 -0.001  -0.000  -0.001  -0.000   0.014   0.000   0.000  -0.010
  0.009   0.009   0.030   0.016  -0.000  -0.013  -0.012   0.000
 -0.007  -0.010  -0.016   0.008   0.000   0.010  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.029  -0.012  -0.030  -0.015  -0.000   0.018   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.001   0.018  -0.007   0.000  -0.023   0.001  -0.016   0.007
 -0.138   1.532  -0.003  -0.000   0.000  -0.052   0.000   0.002  -0.009   0.234  -0.196   0.007  -0.158   0.006  -0.144   0.121
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.002  -0.000   0.001  -0.069   0.020   0.000   0.041  -0.001   0.062  -0.016
  0.000  -0.000   0.000   1.963  -0.000   0.002  -0.082   0.000   0.000  -0.004   0.016  -0.000   0.056  -0.000   0.002  -0.015
 -0.000   0.000   0.000  -0.000   1.962  -0.000   0.000  -0.083   0.004   0.000  -0.001   0.050   0.001  -0.005  -0.000   0.001
 -0.000  -0.052  -0.080   0.002  -0.000   0.229   0.008  -0.001   0.006  -0.428   0.097   0.003   0.190  -0.004   0.268  -0.058
  0.000   0.000   0.002  -0.082   0.000   0.008   0.194   0.000   0.002  -0.037   0.050  -0.002   0.273  -0.001   0.025  -0.030
  0.000   0.002  -0.000   0.000  -0.083  -0.001   0.000   0.207  -0.011   0.003  -0.006   0.313   0.004   0.005  -0.002   0.004
 -0.001  -0.009   0.001   0.000   0.004   0.006   0.002  -0.011   2.848  -0.011   0.017   0.214   0.053  -1.690   0.007  -0.012
  0.018   0.234  -0.069  -0.004   0.000  -0.428  -0.037   0.003  -0.011   3.934  -0.246  -0.010  -0.633   0.007  -2.442   0.140
 -0.007  -0.196   0.020   0.016  -0.001   0.097   0.050  -0.006   0.017  -0.246   8.622   0.007   0.236  -0.012   0.137  -5.598
  0.000   0.007   0.000  -0.000   0.050   0.003  -0.002   0.313   0.214  -0.010   0.007   3.274   0.028  -0.133   0.006  -0.005
 -0.023  -0.158   0.041   0.056   0.001   0.190   0.273   0.004   0.053  -0.633   0.236   0.028   9.986  -0.037   0.405  -0.140
  0.001   0.006  -0.001  -0.000  -0.005  -0.004  -0.001   0.005  -1.690   0.007  -0.012  -0.133  -0.037   1.005  -0.005   0.008
 -0.016  -0.144   0.062   0.002  -0.000   0.268   0.025  -0.002   0.007  -2.442   0.137   0.006   0.405  -0.005   1.537  -0.085
  0.007   0.121  -0.016  -0.015   0.001  -0.058  -0.030   0.004  -0.012   0.140  -5.598  -0.005  -0.140   0.008  -0.085   3.680
 -0.000  -0.005  -0.000   0.000  -0.046  -0.002   0.001  -0.208  -0.134   0.006  -0.005  -2.080  -0.019   0.084  -0.004   0.003
  0.021   0.086  -0.033  -0.050  -0.001  -0.121  -0.193  -0.003  -0.037   0.405  -0.140  -0.019  -6.579   0.025  -0.270   0.088
 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   0.007  -0.000  -0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.016   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.004   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.017  -0.011  -0.000  -0.024   0.000  -0.013   0.007
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.011   0.006   0.000   0.017  -0.000   0.006  -0.004
 -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.024   0.017   0.000   0.034  -0.000   0.015  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.004   0.000  -0.000  -0.001  -0.000   0.004  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.013   0.006   0.000   0.015  -0.000   0.009  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.007  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.010  -0.000  -0.020   0.000  -0.009   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.660  10.201
    2        2.227   6.314   1.660  10.201
    3        2.235   6.327   1.651  10.213
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.619  10.168
    6        2.235   6.327   1.651  10.213
    7        2.230   6.320   1.619  10.168
    8        2.230   6.319   1.618  10.167
    9        2.238   6.331   1.683  10.253
   10        2.238   6.331   1.683  10.253
   11        2.237   6.337   1.643  10.217
   12        2.229   6.318   1.619  10.167
   13        2.229   6.318   1.619  10.166
   14        2.229   6.317   1.616  10.162
   15        2.229   6.318   1.619  10.166
   16        2.229   6.318   1.619  10.167
   17        2.229   6.317   1.616  10.162
   18        2.231   6.319   1.625  10.175
   19        2.231   6.319   1.625  10.175
   20        2.229   6.318   1.614  10.162
   21        2.228   6.317   1.618  10.163
   22        2.228   6.317   1.618  10.163
   23        2.229   6.318   1.616  10.164
   24        2.231   6.319   1.625  10.175
   25        2.231   6.319   1.625  10.175
   26        2.229   6.318   1.614  10.162
   27        2.233   6.320   1.628  10.180
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.618  10.167
   30        2.232   6.322   1.625  10.180
   31        2.230   6.320   1.620  10.169
   32        2.230   6.320   1.620  10.169
   33        2.233   6.320   1.628  10.181
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.166
   36        1.603   3.313   0.000   4.916
   37        1.580   3.569   0.000   5.149
   38        1.580   3.569   0.000   5.149
   39        1.576   3.552   0.000   5.128
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.127
   42        1.576   3.552   0.000   5.128
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.472   0.000   5.069
   46        1.597   3.472   0.000   5.069
   47        1.575   3.546   0.000   5.121
   48        1.576   3.543   0.000   5.119
   49        1.576   3.542   0.000   5.118
   50        1.576   3.551   0.000   5.126
   51        1.576   3.542   0.000   5.118
   52        1.576   3.543   0.000   5.119
   53        1.576   3.551   0.000   5.126
   54        1.601   3.294   0.000   4.896
   55        1.576   3.551   0.000   5.126
   56        1.576   3.551   0.000   5.126
   57        1.577   3.553   0.000   5.130
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.128
   60        1.577   3.553   0.000   5.130
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.129
   63        1.609   3.253   0.000   4.862
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.578   3.569   0.000   5.146
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.125
   69        1.609   3.253   0.000   4.862
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.122
   74        1.576   3.550   0.000   5.126
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.550   0.000   5.126
   81        1.577   3.544   0.000   5.122
   82        1.576   3.553   0.000   5.129
   83        1.576   3.553   0.000   5.130
   84        1.577   3.552   0.000   5.129
   85        1.576   3.552   0.000   5.129
   86        1.576   3.552   0.000   5.129
   87        1.577   3.544   0.000   5.122
   88        1.576   3.553   0.000   5.130
   89        1.576   3.553   0.000   5.129
   90        1.576   3.551   0.000   5.127
   91        1.576   3.551   0.000   5.127
   92        1.576   3.552   0.000   5.128
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.576   3.550   0.000   5.126
   96        1.576   3.551   0.000   5.127
   97        1.576   3.551   0.000   5.127
   98        1.576   3.552   0.000   5.128
   99        1.578   3.546   0.000   5.124
  100        1.578   3.546   0.000   5.124
  101        1.576   3.553   0.000   5.130
  102        1.576   3.548   0.000   5.124
  103        1.576   3.547   0.000   5.123
  104        1.576   3.549   0.000   5.125
  105        1.576   3.547   0.000   5.123
  106        1.576   3.548   0.000   5.124
  107        1.576   3.549   0.000   5.125
--------------------------------------------------
tot        191.733 475.615  56.985 724.334



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.002  -0.002
    5       -0.000  -0.000  -0.002  -0.002
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.002  -0.002
    8       -0.000  -0.000  -0.002  -0.002
    9       -0.002  -0.003  -0.027  -0.031
   10       -0.002  -0.003  -0.027  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000  -0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000   0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.048
   34       -0.000   0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.714   0.000   0.727
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.063   0.000   0.066
   46        0.004   0.063   0.000   0.066
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.036   0.000   0.037
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.036   0.000   0.037
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.725   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.015
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.015
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.745   0.000   0.758
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.745   0.000   0.759
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.011
   73        0.000   0.011   0.000   0.011
   74       -0.000   0.001   0.000   0.001
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.011   0.000   0.011
   79        0.000   0.010   0.000   0.011
   80       -0.000   0.001   0.000   0.001
   81        0.001   0.026   0.000   0.026
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.026   0.000   0.026
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.021   0.000   0.021
  100        0.001   0.021   0.000   0.021
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.060   3.390  -0.236   3.214
 
    CHARGE:  cpu time    0.1212: real time    0.1212
    FORLOC:  cpu time    0.0344: real time    0.0344
    FORHF :  cpu time  117.4686: real time  118.4202
    FORNL :  cpu time    0.8492: real time    0.8683
    STRESS:  cpu time    2.6320: real time    2.6769
    FORCOR:  cpu time    0.3464: real time    0.3466
    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  -21714.49996-21541.11452-14665.84176   -16.15156     0.40873     0.35672
  Hartree  7144.92629  7195.35084 11719.04009   -10.40493     0.23131     0.19482
  E(xc)   -3309.16525 -3309.35926 -3308.10686    -0.01445     0.00056     0.00044
  Local     247.13475    60.01355-11267.87100    26.40028    -0.64421    -0.54963
  n-local -1024.93399 -1019.47027 -1020.78171     0.09696    -0.00801    -0.00241
  augment  2313.99163  2310.45595  2305.23803    -0.06637     0.00498     0.00357
  Kinetic 15844.88222 15811.45131 15742.06793     0.26721     0.00880     0.00721
  Fock    -2677.98736 -2678.79888 -2679.48856     0.07294    -0.02727    -0.02806
  -------------------------------------------------------------------------------------
  Total      -6.40844    -2.22805    -6.50060     0.20008    -0.02511    -0.01735
  in kB      -8.36230    -2.90736    -8.48256     0.26108    -0.03276    -0.02263
  external pressure =       -6.58 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
 -----------------------------------------------------------------------------------------------
   0.226E+01 0.895E+02 -.316E+02   -.224E+01 -.894E+02 0.320E+02   0.241E-01 -.145E+01 -.409E+00   -.233E-03 -.158E-01 -.327E-02
   -.227E+01 -.895E+02 -.316E+02   0.225E+01 0.894E+02 0.320E+02   -.241E-01 0.145E+01 -.409E+00   0.179E-03 0.161E-01 -.327E-02
   0.130E+03 0.153E+01 -.268E+02   -.130E+03 -.149E+01 0.263E+02   0.306E+00 0.552E-01 -.413E+00   -.236E-01 -.286E-03 -.224E-02
   0.229E+02 0.399E+02 0.388E+01   -.229E+02 -.397E+02 -.390E+01   -.160E+00 0.141E+00 0.108E+00   -.151E-01 0.574E-02 -.321E-03
   0.239E+02 -.401E+02 0.370E+01   -.239E+02 0.399E+02 -.372E+01   -.183E+00 -.858E-01 0.116E+00   -.174E-01 -.396E-02 -.295E-03
   -.130E+03 -.157E+01 -.268E+02   0.130E+03 0.153E+01 0.263E+02   -.307E+00 -.554E-01 -.413E+00   0.237E-01 -.234E-03 -.228E-02
   -.239E+02 0.401E+02 0.374E+01   0.239E+02 -.399E+02 -.376E+01   0.184E+00 0.788E-01 0.115E+00   0.174E-01 0.415E-02 -.282E-03
   -.229E+02 -.399E+02 0.388E+01   0.229E+02 0.397E+02 -.390E+01   0.160E+00 -.141E+00 0.108E+00   0.151E-01 -.550E-02 -.267E-03
   -.302E+01 -.182E+03 -.863E+02   0.295E+01 0.182E+03 0.877E+02   -.374E-01 -.837E+00 0.235E+01   0.567E-03 0.144E-01 0.912E-02
   0.298E+01 0.182E+03 -.865E+02   -.292E+01 -.182E+03 0.880E+02   0.289E-01 0.840E+00 0.234E+01   -.597E-03 -.146E-01 0.947E-02
   -.117E-01 -.465E-01 -.169E+01   0.117E-01 0.496E-01 0.255E+01   -.215E-03 -.151E-03 0.565E+00   0.260E-05 0.307E-03 0.141E-01
   0.449E+02 -.353E+02 -.400E+02   -.452E+02 0.351E+02 0.395E+02   -.143E+00 -.119E+00 -.280E+00   -.267E-01 -.239E-02 0.460E-02
   0.450E+02 0.339E+02 -.412E+02   -.452E+02 -.338E+02 0.406E+02   -.709E-01 0.915E-01 -.329E+00   -.253E-01 0.806E-03 0.376E-02
   0.968E+01 -.147E+01 -.149E+02   -.971E+01 0.147E+01 0.148E+02   -.690E-01 -.234E-01 -.132E+00   -.132E-01 0.199E-02 0.618E-02
   -.450E+02 -.338E+02 -.411E+02   0.453E+02 0.337E+02 0.405E+02   0.702E-01 -.867E-01 -.329E+00   0.254E-01 -.102E-02 0.369E-02
   -.449E+02 0.354E+02 -.400E+02   0.452E+02 -.352E+02 0.395E+02   0.143E+00 0.119E+00 -.279E+00   0.268E-01 0.206E-02 0.463E-02
   -.970E+01 0.146E+01 -.149E+02   0.973E+01 -.146E+01 0.148E+02   0.686E-01 0.237E-01 -.132E+00   0.132E-01 -.143E-02 0.619E-02
   0.279E+02 -.456E+02 0.789E+01   -.284E+02 0.453E+02 -.738E+01   -.454E+00 -.358E+00 0.215E+00   -.173E-01 0.580E-02 0.690E-02
   0.272E+02 0.449E+02 0.847E+01   -.276E+02 -.447E+02 -.796E+01   -.496E+00 0.311E+00 0.221E+00   -.189E-01 -.755E-02 0.658E-02
   0.420E+01 -.528E+00 0.844E+01   -.428E+01 0.518E+00 -.843E+01   -.240E+00 0.507E-02 0.740E-01   -.104E-01 0.161E-02 0.762E-04
   0.365E+00 -.155E+02 0.274E+01   -.356E+00 0.153E+02 -.254E+01   -.190E-01 -.164E+00 0.702E-01   -.132E-02 -.336E-02 -.688E-03
   -.382E+00 0.155E+02 0.270E+01   0.373E+00 -.153E+02 -.250E+01   0.163E-01 0.162E+00 0.710E-01   0.136E-02 0.305E-02 -.686E-03
   0.950E-02 -.788E-02 0.285E+01   -.888E-02 0.772E-02 -.278E+01   0.968E-04 0.687E-04 0.307E-01   0.124E-05 0.309E-03 0.186E-03
   -.272E+02 -.449E+02 0.838E+01   0.277E+02 0.447E+02 -.787E+01   0.494E+00 -.313E+00 0.220E+00   0.188E-01 0.733E-02 0.668E-02
   -.279E+02 0.456E+02 0.790E+01   0.284E+02 -.454E+02 -.739E+01   0.454E+00 0.360E+00 0.214E+00   0.173E-01 -.603E-02 0.690E-02
   -.413E+01 0.480E+00 0.846E+01   0.421E+01 -.469E+00 -.845E+01   0.245E+00 -.603E-02 0.746E-01   0.103E-01 -.111E-02 0.568E-04
   0.142E+03 0.142E+01 0.202E+03   -.142E+03 -.140E+01 -.201E+03   0.639E+00 0.805E-02 0.888E+00   -.236E-01 -.411E-03 -.937E-02
   0.313E+02 0.523E+02 0.247E+02   -.314E+02 -.523E+02 -.248E+02   -.597E-01 -.376E-01 -.144E+00   -.166E-01 -.548E-03 -.499E-02
   0.322E+02 -.522E+02 0.248E+02   -.323E+02 0.522E+02 -.248E+02   -.226E-01 0.341E-01 -.140E+00   -.149E-01 0.217E-02 -.644E-02
   0.963E-02 0.647E-02 0.370E+02   -.115E-01 -.683E-02 -.367E+02   0.102E-01 -.174E-03 0.604E+00   0.684E-04 -.286E-03 -.698E-02
   -.145E+01 0.192E+02 0.928E+01   0.145E+01 -.192E+02 -.930E+01   -.324E-01 0.249E-01 -.737E-01   0.186E-02 0.707E-02 -.556E-02
   0.146E+01 -.192E+02 0.927E+01   -.147E+01 0.192E+02 -.929E+01   0.325E-01 -.249E-01 -.737E-01   -.179E-02 -.675E-02 -.552E-02
   -.142E+03 -.139E+01 0.202E+03   0.142E+03 0.137E+01 -.201E+03   -.640E+00 -.798E-02 0.888E+00   0.235E-01 -.938E-04 -.941E-02
   -.322E+02 0.521E+02 0.248E+02   0.323E+02 -.522E+02 -.248E+02   0.229E-01 -.341E-01 -.140E+00   0.149E-01 -.193E-02 -.637E-02
   -.313E+02 -.523E+02 0.248E+02   0.314E+02 0.523E+02 -.248E+02   0.598E-01 0.379E-01 -.143E+00   0.165E-01 0.773E-03 -.499E-02
   -.150E-01 -.373E-01 -.113E+03   0.172E-01 0.407E-01 0.115E+03   -.191E-02 -.103E-02 -.137E+01   -.462E-04 -.113E-03 -.145E-02
   0.226E+01 0.307E+02 0.822E+02   -.247E+01 -.299E+02 -.893E+02   0.187E+00 -.590E+00 0.619E+01   -.148E-02 -.802E-02 0.767E-02
   -.228E+01 -.307E+02 0.823E+02   0.249E+01 0.299E+02 -.894E+02   -.189E+00 0.592E+00 0.619E+01   0.146E-02 0.818E-02 0.764E-02
   0.388E+02 0.819E+00 0.885E+02   -.388E+02 -.885E+00 -.970E+02   0.642E-01 0.581E-01 0.751E+01   -.231E-01 -.558E-03 0.466E-02
   0.714E+01 0.125E+02 0.876E+02   -.687E+01 -.122E+02 -.944E+02   -.200E+00 -.246E+00 0.599E+01   -.114E-01 0.272E-03 0.195E-02
   0.669E+01 -.107E+02 0.884E+02   -.633E+01 0.102E+02 -.953E+02   -.287E+00 0.400E+00 0.602E+01   -.117E-01 -.733E-03 0.147E-02
   -.389E+02 -.882E+00 0.885E+02   0.388E+02 0.954E+00 -.970E+02   -.669E-01 -.625E-01 0.751E+01   0.231E-01 0.331E-03 0.465E-02
   -.669E+01 0.106E+02 0.883E+02   0.633E+01 -.101E+02 -.952E+02   0.287E+00 -.406E+00 0.602E+01   0.117E-01 0.831E-03 0.154E-02
   -.716E+01 -.125E+02 0.876E+02   0.689E+01 0.123E+02 -.944E+02   0.198E+00 0.242E+00 0.599E+01   0.114E-01 -.139E-03 0.192E-02
   0.592E+00 -.300E+03 -.206E+03   -.912E+00 0.318E+03 0.221E+03   0.310E+00 -.157E+02 -.136E+02   -.875E-04 0.103E-01 0.461E-02
   -.613E+00 0.300E+03 -.205E+03   0.934E+00 -.318E+03 0.221E+03   -.311E+00 0.157E+02 -.136E+02   0.104E-03 -.105E-01 0.470E-02
   0.343E-02 0.896E-02 -.126E+03   -.390E-02 -.979E-02 0.135E+03   0.456E-03 -.149E-03 -.758E+01   -.276E-05 0.173E-03 -.724E-02
   0.522E+02 -.188E+02 -.104E+03   -.530E+02 0.181E+02 0.111E+03   0.665E+00 0.665E+00 -.612E+01   -.689E-02 0.441E-03 0.679E-03
   0.506E+02 0.160E+02 -.103E+03   -.515E+02 -.151E+02 0.110E+03   0.625E+00 -.901E+00 -.599E+01   -.654E-02 -.327E-03 -.551E-03
   0.640E+01 -.103E+01 -.984E+02   -.628E+01 0.116E+01 0.105E+03   -.119E+00 -.129E+00 -.593E+01   -.601E-02 0.433E-03 -.449E-03
   -.506E+02 -.160E+02 -.103E+03   0.514E+02 0.150E+02 0.110E+03   -.625E+00 0.906E+00 -.600E+01   0.653E-02 0.229E-03 -.549E-03
   -.522E+02 0.189E+02 -.104E+03   0.530E+02 -.182E+02 0.111E+03   -.664E+00 -.660E+00 -.612E+01   0.685E-02 -.585E-03 0.697E-03
   -.640E+01 0.110E+01 -.984E+02   0.628E+01 -.123E+01 0.105E+03   0.119E+00 0.134E+00 -.593E+01   0.601E-02 -.186E-03 -.430E-03
   0.598E-01 0.173E-02 0.147E+03   -.663E-01 -.334E-02 -.149E+03   0.442E-02 0.153E-02 0.216E+01   0.995E-05 -.118E-03 0.827E-03
   0.665E+00 0.395E+02 -.773E+02   -.710E+00 -.394E+02 0.846E+02   0.462E-01 -.140E+00 -.633E+01   -.669E-03 -.275E-02 -.248E-02
   -.673E+00 -.395E+02 -.774E+02   0.717E+00 0.393E+02 0.846E+02   -.458E-01 0.140E+00 -.633E+01   0.638E-03 0.287E-02 -.250E-02
   0.375E+02 0.163E+01 -.547E+02   -.363E+02 -.179E+01 0.591E+02   -.105E+01 0.148E+00 -.386E+01   -.889E-02 -.213E-02 -.519E-03
   0.159E+02 0.157E+02 -.952E+02   -.161E+02 -.158E+02 0.103E+03   0.262E+00 0.108E+00 -.658E+01   -.866E-02 0.185E-02 -.396E-02
   0.143E+02 -.150E+02 -.960E+02   -.144E+02 0.150E+02 0.104E+03   0.121E+00 -.298E-02 -.663E+01   -.852E-02 -.153E-02 -.343E-02
   -.374E+02 -.164E+01 -.546E+02   0.362E+02 0.179E+01 0.590E+02   0.105E+01 -.148E+00 -.386E+01   0.885E-02 0.184E-02 -.493E-03
   -.143E+02 0.150E+02 -.960E+02   0.144E+02 -.150E+02 0.104E+03   -.121E+00 0.217E-02 -.663E+01   0.854E-02 0.168E-02 -.345E-02
   -.158E+02 -.157E+02 -.952E+02   0.161E+02 0.158E+02 0.103E+03   -.262E+00 -.109E+00 -.658E+01   0.866E-02 -.170E-02 -.394E-02
   0.255E+03 0.970E+00 0.119E+03   -.273E+03 -.104E+01 -.132E+03   0.157E+02 0.406E-01 0.109E+02   -.189E-01 -.521E-02 -.148E-02
   0.288E+02 0.353E+02 0.101E+03   -.294E+02 -.350E+02 -.109E+03   0.626E+00 -.184E+00 0.655E+01   -.826E-02 -.454E-02 -.487E-02
   0.306E+02 -.373E+02 0.103E+03   -.314E+02 0.371E+02 -.110E+03   0.754E+00 0.154E+00 0.666E+01   -.734E-02 0.418E-02 -.526E-02
   -.171E-01 -.448E-02 0.780E+02   0.179E-01 0.461E-02 -.821E+02   -.249E-04 0.580E-04 0.352E+01   0.300E-04 -.103E-03 0.813E-02
   -.404E+00 0.160E+02 0.105E+03   0.462E+00 -.162E+02 -.112E+03   -.714E-01 0.801E-01 0.663E+01   0.367E-03 0.681E-02 -.507E-03
   0.402E+00 -.161E+02 0.105E+03   -.461E+00 0.162E+02 -.112E+03   0.713E-01 -.823E-01 0.663E+01   -.334E-03 -.669E-02 -.512E-03
   -.255E+03 -.992E+00 0.119E+03   0.273E+03 0.106E+01 -.132E+03   -.157E+02 -.390E-01 0.109E+02   0.188E-01 0.520E-02 -.137E-02
   -.306E+02 0.373E+02 0.103E+03   0.314E+02 -.371E+02 -.110E+03   -.756E+00 -.157E+00 0.666E+01   0.734E-02 -.404E-02 -.519E-02
   -.287E+02 -.353E+02 0.101E+03   0.294E+02 0.350E+02 -.109E+03   -.625E+00 0.181E+00 0.655E+01   0.822E-02 0.466E-02 -.491E-02
   0.339E+02 -.360E+02 0.139E+03   -.342E+02 0.359E+02 -.146E+03   0.314E+00 0.658E-01 0.597E+01   -.141E-01 0.200E-02 -.388E-02
   0.333E+02 0.342E+02 0.139E+03   -.336E+02 -.341E+02 -.146E+03   0.282E+00 -.201E+00 0.602E+01   -.155E-01 -.212E-02 -.366E-02
   0.617E+01 -.346E+00 0.108E+03   -.604E+01 0.387E+00 -.115E+03   -.953E-01 -.521E-01 0.626E+01   -.733E-02 0.441E-03 -.574E-02
   -.513E+00 -.607E+01 0.109E+03   0.578E+00 0.582E+01 -.116E+03   -.596E-01 0.245E+00 0.645E+01   -.100E-02 -.579E-03 -.257E-02
   0.532E+00 0.608E+01 0.109E+03   -.599E+00 -.583E+01 -.116E+03   0.608E-01 -.245E+00 0.645E+01   0.104E-02 0.443E-03 -.257E-02
   0.474E-02 -.658E-02 0.103E+03   -.563E-02 0.700E-02 -.110E+03   0.880E-03 -.576E-03 0.623E+01   0.106E-04 0.132E-03 -.324E-02
   -.333E+02 -.343E+02 0.139E+03   0.336E+02 0.341E+02 -.146E+03   -.282E+00 0.200E+00 0.602E+01   0.155E-01 0.206E-02 -.367E-02
   -.340E+02 0.360E+02 0.139E+03   0.342E+02 -.359E+02 -.146E+03   -.316E+00 -.662E-01 0.598E+01   0.141E-01 -.215E-02 -.386E-02
   -.615E+01 0.344E+00 0.108E+03   0.602E+01 -.386E+00 -.115E+03   0.964E-01 0.511E-01 0.626E+01   0.731E-02 -.204E-03 -.576E-02
   0.232E+02 0.679E+00 -.101E+03   -.234E+02 -.756E+00 0.110E+03   0.209E+00 0.700E-01 -.798E+01   -.132E-01 0.146E-05 0.477E-02
   0.429E+01 0.930E+01 -.894E+02   -.382E+01 -.854E+01 0.963E+02   -.418E+00 -.550E+00 -.595E+01   -.673E-02 -.388E-02 -.326E-02
   0.432E+01 -.847E+01 -.885E+02   -.387E+01 0.762E+01 0.952E+02   -.405E+00 0.616E+00 -.580E+01   -.585E-02 0.381E-02 -.300E-02
   -.170E-02 0.221E-01 -.109E+03   0.255E-02 -.235E-01 0.117E+03   -.775E-03 0.127E-02 -.762E+01   0.122E-04 -.152E-03 -.184E-02
   -.125E+00 0.415E+01 -.958E+02   0.109E+00 -.377E+01 0.103E+03   0.172E-01 -.316E+00 -.608E+01   0.694E-03 0.195E-02 -.247E-02
   0.129E+00 -.417E+01 -.958E+02   -.112E+00 0.379E+01 0.103E+03   -.174E-01 0.316E+00 -.608E+01   -.687E-03 -.181E-02 -.243E-02
   -.233E+02 -.601E+00 -.101E+03   0.235E+02 0.674E+00 0.110E+03   -.210E+00 -.657E-01 -.799E+01   0.131E-01 -.252E-03 0.477E-02
   -.431E+01 0.842E+01 -.885E+02   0.385E+01 -.758E+01 0.951E+02   0.406E+00 -.616E+00 -.580E+01   0.586E-02 -.373E-02 -.303E-02
   -.427E+01 -.926E+01 -.895E+02   0.380E+01 0.849E+01 0.963E+02   0.421E+00 0.554E+00 -.595E+01   0.670E-02 0.401E-02 -.323E-02
   0.418E+02 -.420E+02 -.134E+03   -.431E+02 0.426E+02 0.141E+03   0.117E+01 -.649E+00 -.613E+01   -.896E-02 0.860E-02 0.478E-02
   0.392E+02 0.414E+02 -.133E+03   -.402E+02 -.420E+02 0.140E+03   0.945E+00 0.634E+00 -.619E+01   -.935E-02 -.101E-01 0.505E-02
   0.911E+01 0.428E+00 -.106E+03   -.965E+01 -.474E+00 0.114E+03   0.459E+00 0.404E-01 -.637E+01   -.539E-02 0.119E-02 0.588E-02
   0.660E+00 -.923E+01 -.113E+03   -.737E+00 0.953E+01 0.121E+03   0.778E-01 -.313E+00 -.687E+01   -.341E-04 -.200E-02 0.298E-03
   -.639E+00 0.925E+01 -.113E+03   0.712E+00 -.955E+01 0.121E+03   -.743E-01 0.314E+00 -.687E+01   0.817E-04 0.183E-02 0.306E-03
   0.123E-01 0.106E-02 -.106E+03   -.133E-01 -.155E-02 0.113E+03   0.665E-03 0.251E-03 -.655E+01   0.499E-05 0.171E-03 0.353E-02
   -.392E+02 -.414E+02 -.133E+03   0.402E+02 0.420E+02 0.140E+03   -.942E+00 -.633E+00 -.619E+01   0.931E-02 0.100E-01 0.504E-02
   -.417E+02 0.420E+02 -.134E+03   0.430E+02 -.426E+02 0.141E+03   -.116E+01 0.651E+00 -.613E+01   0.896E-02 -.879E-02 0.480E-02
   -.909E+01 -.475E+00 -.106E+03   0.963E+01 0.526E+00 0.114E+03   -.457E+00 -.447E-01 -.638E+01   0.536E-02 -.824E-03 0.588E-02
   -.767E+00 -.360E+02 0.608E+02   0.845E+00 0.371E+02 -.644E+02   -.737E-01 -.898E+00 0.305E+01   -.138E-03 0.335E-02 0.978E-02
   0.749E+00 0.361E+02 0.609E+02   -.827E+00 -.371E+02 -.645E+02   0.745E-01 0.898E+00 0.306E+01   0.750E-04 -.348E-02 0.972E-02
   -.678E-01 -.295E-01 0.928E+02   0.750E-01 0.314E-01 -.990E+02   -.620E-02 -.206E-02 0.539E+01   -.581E-05 0.165E-03 0.630E-02
   0.190E+02 -.161E+02 0.105E+03   -.197E+02 0.166E+02 -.113E+03   0.689E+00 -.423E+00 0.712E+01   -.964E-02 -.373E-02 0.123E-02
   0.194E+02 0.161E+02 0.107E+03   -.201E+02 -.165E+02 -.115E+03   0.723E+00 0.411E+00 0.731E+01   -.101E-01 0.264E-02 0.149E-02
   0.881E+01 -.208E+00 0.103E+03   -.925E+01 0.201E+00 -.111E+03   0.409E+00 0.841E-02 0.659E+01   -.582E-02 0.834E-03 0.237E-02
   -.194E+02 -.161E+02 0.107E+03   0.201E+02 0.165E+02 -.115E+03   -.723E+00 -.412E+00 0.731E+01   0.101E-01 -.278E-02 0.147E-02
   -.190E+02 0.161E+02 0.105E+03   0.196E+02 -.166E+02 -.113E+03   -.683E+00 0.424E+00 0.712E+01   0.972E-02 0.355E-02 0.126E-02
   -.890E+01 0.193E+00 0.103E+03   0.935E+01 -.186E+00 -.111E+03   -.418E+00 -.903E-02 0.659E+01   0.581E-02 -.506E-03 0.236E-02
 -----------------------------------------------------------------------------------------------
   -.127E-01 -.417E-02 0.151E+02   0.535E-12 -.256E-12 0.881E-12   0.753E-02 -.113E-02 -.286E+01   -.178E-03 0.639E-03 0.384E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00491      5.62581      2.39545        -0.025009      0.044012     -0.065341
     -0.00492      9.46941      2.39556         0.025007     -0.047032     -0.067316
      3.83109      1.89202      2.34483         0.087050      0.009561     -0.045782
      3.76937      5.66895      2.40284         0.034093      0.092142     -0.022843
      3.76429      9.43422      2.40314         0.040467     -0.113695     -0.020860
      7.49047      1.88174      2.34484        -0.088114     -0.009341     -0.047278
      7.55716      5.66093      2.40317        -0.040091      0.111718     -0.022688
      7.55205      9.42620      2.40286        -0.033199     -0.091412     -0.023933
     -0.00300     -0.06487      0.12095         0.001028     -0.168666     -0.052888
      0.00284      3.83875      0.12045        -0.006202      0.168245     -0.046811
      0.00001      7.54754      0.01952        -0.000181      0.003762     -0.092731
      3.76031     -0.00978     -0.01401        -0.068189      0.028268     -0.143933
      3.76529      3.78561     -0.01914        -0.058613     -0.041238     -0.123631
      3.77105      7.54707     -0.00585         0.019056      0.028363      0.004452
      7.55602     -0.01172     -0.01911         0.061643      0.042958     -0.126571
      7.56108      3.78373     -0.01408         0.067191     -0.030861     -0.142707
      7.55036      7.54824     -0.00591        -0.018839     -0.027782      0.005553
      1.85306     -0.02121      7.20265        -0.040093      0.036019      0.019840
      1.85086      3.79290      7.20239        -0.024998     -0.024119      0.014630
      1.87247      7.54889      7.18632         0.076772     -0.005067     -0.035977
      5.65829     -0.01183      7.19371         0.014084     -0.033994      0.095808
      5.66302      3.78563      7.19366        -0.013533      0.032540      0.097826
      5.66078      7.54763      7.18523        -0.000414      0.000026      0.032882
      9.47062     -0.01919      7.20234         0.022088      0.023720      0.018026
      9.46826      3.79503      7.20257         0.040021     -0.035038      0.018609
      9.44923      7.54628      7.18636        -0.076748      0.005966     -0.036515
      1.95932      1.88820      4.83520         0.144396     -0.009060      0.260641
      1.88693      5.66240      4.78559        -0.070529     -0.015575      0.029611
      1.88490      9.43648      4.78181        -0.045611     -0.011888      0.065714
      5.66076      1.88691      4.83396         0.005831     -0.000359      0.040214
      5.65984      5.66175      4.78691         0.025330      0.020623     -0.002431
      5.66161      9.43352      4.78691        -0.026478     -0.020376     -0.002469
      9.36201      1.88565      4.83535        -0.140683      0.007572      0.257583
      9.43652      5.65875      4.78177         0.046341      0.013784      0.065914
      9.43446      9.43286      4.78567         0.071200      0.015064      0.027414
      0.00005      1.88689      0.25584        -0.000052      0.002119     -0.211404
     -0.00545      5.69712      0.37403         0.007720      0.085619      0.011345
      0.00548      9.39810      0.37407        -0.007605     -0.086123      0.011773
      3.79360      1.88925      0.39796         0.066426     -0.000633      0.055649
      3.77949      5.65842      0.41767         0.032792      0.010093      0.021008
      3.77936      9.43929      0.41926         0.022455     -0.017225     -0.000168
      7.52791      1.88457      0.39793        -0.066763      0.001670      0.056801
      7.54208      5.65598      0.41922        -0.022275      0.016560     -0.000400
      7.54195      9.43683      0.41767        -0.033111     -0.010252      0.020912
     -0.01788     -0.06844      1.92523         0.037935     -0.009436      0.038131
      0.01787      3.84226      1.92513        -0.038241      0.011157      0.034137
     -0.00001      7.54765      1.95789         0.000042     -0.000855     -0.002178
      3.73516      0.01264      1.99694        -0.104015      0.087959      0.004236
      3.74059      3.76545      1.99770        -0.108434     -0.074887     -0.004469
      3.77429      7.54989      1.98427        -0.021639     -0.024424      0.012225
      7.58083      0.00832      1.99770         0.108239      0.076471     -0.004166
      7.58628      3.76119      1.99693         0.104065     -0.088276      0.004161
      7.54713      7.54538      1.98425         0.021571      0.023320      0.012551
      0.00005      1.88688      4.52492        -0.001509      0.000025      0.213648
      0.00180      5.65930      4.38747         0.007858     -0.000066     -0.020947
     -0.00184      9.43591      4.38747        -0.007637      0.000026     -0.020403
      3.78526      1.88257      4.37339        -0.016405      0.011693     -0.036397
      3.77997      5.66124      4.38150         0.003714      0.021427     -0.024444
      3.77765      9.43407      4.37993         0.011542     -0.007439     -0.008564
      7.53624      1.89128      4.37346         0.015859     -0.011612     -0.037129
      7.54378      5.66115      4.37993        -0.011424      0.007226     -0.008707
      7.54147      9.43402      4.38151        -0.003889     -0.021707     -0.024311
      1.88179      1.89745      2.75669        -0.044275     -0.036152      0.022836
      1.89827      5.66451      2.81494         0.034822      0.046764      0.008409
      1.89366      9.43755      2.81379         0.017430     -0.035402      0.001981
      5.66075      1.88689      2.81250         0.000842      0.000093     -0.034736
      5.66265      5.65067      2.80459        -0.023981     -0.064505      0.004748
      5.65877      9.44460      2.80458         0.024046      0.064328      0.004910
      9.43978      1.87630      2.75668         0.043396      0.036592      0.023584
      9.42775      5.65776      2.81378        -0.017388      0.035378      0.001730
      9.42317      9.43082      2.81490        -0.035278     -0.047092      0.009175
      1.89800     -0.00017      5.19027         0.058002      0.067041     -0.060354
      1.90008      3.77377      5.19023         0.061274     -0.048154     -0.059434
      1.89092      7.54939      5.20529         0.015174     -0.018487      0.021763
      5.66274      0.00006      5.20428        -0.004819      0.030964      0.020430
      5.65867      3.77377      5.20430         0.004996     -0.030996      0.020209
      5.66072      7.54762      5.20219         0.000109     -0.000124      0.012185
      9.42132      0.00004      5.19021        -0.060970      0.048558     -0.059117
      9.42344      3.77399      5.19025        -0.058135     -0.066782     -0.060440
      9.43052      7.54585      5.20528        -0.015168      0.017655      0.022125
      1.87731      1.88695      6.76419         0.016964      0.002855     -0.162980
      1.88671      5.65385      6.77461        -0.017190      0.132029      0.005395
      1.88626      9.44281      6.77381        -0.016326     -0.142044      0.024866
      5.66072      1.88692      6.77474        -0.000047     -0.000057     -0.020537
      5.66090      5.65876      6.77333         0.003974      0.021108      0.027112
      5.66054      9.43648      6.77333        -0.004070     -0.021096      0.027150
      9.44410      1.88690      6.76419        -0.017029     -0.003060     -0.162964
      9.43519      5.65240      6.77381         0.016278      0.142713      0.024785
      9.43471      9.44139      6.77456         0.017354     -0.132752      0.005823
      1.88614     -0.01160      9.16502         0.035694     -0.081703      0.076304
      1.88639      3.78721      9.16366         0.054523      0.087614      0.068806
      1.89516      7.54575      9.16000        -0.021395      0.001427     -0.007471
      5.65898     -0.00084      9.16966         0.012024     -0.068414      0.001712
      5.66244      3.77467      9.16966        -0.011887      0.068403      0.001357
      5.66071      7.54763      9.16665        -0.000233     -0.000045     -0.016235
      9.43504     -0.01340      9.16370        -0.055045     -0.087574      0.069034
      9.43533      3.78545      9.16495        -0.036445      0.082036      0.075949
      9.42629      7.54954      9.16000         0.021834     -0.002162     -0.007662
      0.00011      0.02056      7.57848        -0.006302      0.002523     -0.058954
     -0.00016      3.75326      7.57844         0.007122     -0.002439     -0.058120
      0.00001      7.54763      7.57547         0.000112     -0.000272     -0.011362
      3.76809      0.00752      7.59940         0.107432      0.001703      0.040842
      3.76964      3.76683      7.59865         0.108205     -0.000154      0.059045
      3.77466      7.54782      7.59728         0.024787      0.003459     -0.013732
      7.55180      0.00699      7.59860        -0.108687      0.000131      0.060026
      7.55338      3.76632      7.59937        -0.108325     -0.001577      0.040973
      7.54679      7.54743      7.59730        -0.024691     -0.003602     -0.014069
 -----------------------------------------------------------------------------------
    total drift:                                0.001893      0.000973     -0.256602


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.93807314 eV

  energy  without entropy=    -1172.93807314  energy(sigma->0) =    -1172.93807314
 
 d Force = 0.2286041E-01[ 0.175E-01, 0.282E-01]  d Energy = 0.2271509E-01 0.145E-03
 d Force =-0.8248099E+01[-0.840E+01,-0.809E+01]  d Ewald  =-0.8248232E+01 0.133E-03


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


    POTLOK:  cpu time    2.8495: real time    2.8630


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.022715  1 .order   -0.022860   -0.028228   -0.017493
  (g-gl).g = 0.390E-01      g.g   = 0.334E-01  gl.gl    = 0.500E-01
 g(Force)  = 0.334E-01   g(Stress)= 0.000E+00 ortho     =-0.587E-02
 gamma     =   0.77941
 trial     =   0.98090
 opt step  =   3.14148  (harmonic =   2.57943) maximal distance =0.04203349
 next E    = -1172.955786   (d E  =  -0.04043)


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


    WAVPRE:  cpu time    0.0370: real time    0.0696
    FEWALD:  cpu time    0.0034: real time    0.0039

 real space projection operators:
  total allocation   :      26227.31 KBytes
  max/ min on nodes  :       2192.80       2168.97

    ORTHCH:  cpu time    0.3346: real time    0.3408
     LOOP+:  cpu time  562.7207: real time  569.3614


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


    POTLOK:  cpu time    0.3148: real time    0.3513
    SETDIJ:  cpu time    2.4528: real time    2.4834
     EDDAV:  cpu time   58.7100: real time   59.2352
       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   61.6002: real time   62.1924

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.4804400E+00  (-0.2158330E+01)
 number of electron     851.9999713 magnetization       3.9999998
 augmentation part      163.9822151 magnetization       0.8747191

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26077.38329216
  -exchange      EXHF   =      2657.47985828
  -V(xc)+E(xc)   XCENC  =      3212.40860559
  PAW double counting   =    103362.14515674  -102410.65114583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.58476271
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.45763404 eV

  energy without entropy =    -1172.45763404  energy(sigma->0) =    -1172.45763404
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3163: real time    0.3168
    SETDIJ:  cpu time    2.4427: real time    2.4435
     EDDAV:  cpu time   60.2617: real time   61.0593
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1213: real time    0.1226
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   63.1446: real time   63.9447

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4662549E+00  (-0.2160727E+00)
 number of electron     851.9999711 magnetization       3.9999998
 augmentation part      163.9675289 magnetization       0.8742917

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26077.23431013
  -exchange      EXHF   =      2657.48428579
  -V(xc)+E(xc)   XCENC  =      3212.39032035
  PAW double counting   =    103379.86530019  -102428.29317583
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.26425542
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.92388898 eV

  energy without entropy =    -1172.92388898  energy(sigma->0) =    -1172.92388898
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3157: real time    0.3237
    SETDIJ:  cpu time    2.4310: real time    2.4478
     EDDAV:  cpu time   60.3683: real time   61.2170
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1176: real time    0.1202
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   63.2352: real time   64.1112

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.2846500E-01  (-0.2046831E-01)
 number of electron     851.9999710 magnetization       3.9999998
 augmentation part      163.9624712 magnetization       0.8733268

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.08473342
  -exchange      EXHF   =      2657.64416341
  -V(xc)+E(xc)   XCENC  =      3212.41590423
  PAW double counting   =    103397.66878093  -102445.99790014
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.72651505
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.95235399 eV

  energy without entropy =    -1172.95235399  energy(sigma->0) =    -1172.95235399
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3178: real time    0.3231
    SETDIJ:  cpu time    2.4441: real time    2.4659
     EDDAV:  cpu time   59.1646: real time   60.3984
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1196: real time    0.1215
    MIXING:  cpu time    0.0023: real time    0.0023
    --------------------------------------------
      LOOP:  cpu time   62.0493: real time   63.3121

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.2371930E-02  (-0.1400211E-02)
 number of electron     851.9999710 magnetization       3.9999998
 augmentation part      163.9601034 magnetization       0.8737175

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.60452820
  -exchange      EXHF   =      2657.65926791
  -V(xc)+E(xc)   XCENC  =      3212.43268258
  PAW double counting   =    103406.99533355  -102455.24892670
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.31175725
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.94998206 eV

  energy without entropy =    -1172.94998206  energy(sigma->0) =    -1172.94998206
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3236
    SETDIJ:  cpu time    2.4311: real time    2.4432
     EDDAV:  cpu time   59.9419: real time   61.5638
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1170: real time    0.1201
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8148: real time   64.4530

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.5485783E-03  (-0.3279333E-03)
 number of electron     851.9999709 magnetization       3.9999998
 augmentation part      163.9579159 magnetization       0.8739475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.81604590
  -exchange      EXHF   =      2657.63444455
  -V(xc)+E(xc)   XCENC  =      3212.43852028
  PAW double counting   =    103412.15743429  -102460.34552829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.14620446
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.94943348 eV

  energy without entropy =    -1172.94943348  energy(sigma->0) =    -1172.94943348
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3148: real time    0.3217
    SETDIJ:  cpu time    2.4536: real time    2.4731
     EDDAV:  cpu time   58.5367: real time   59.1204
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1256: real time    0.1260
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4331: real time   62.0435

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) :-0.4878893E-05  (-0.9355029E-04)
 number of electron     851.9999709 magnetization       3.9999998
 augmentation part      163.9580549 magnetization       0.8740439

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.89897928
  -exchange      EXHF   =      2657.62686695
  -V(xc)+E(xc)   XCENC  =      3212.44034487
  PAW double counting   =    103415.46410625  -102463.60090454
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.10881865
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.94943836 eV

  energy without entropy =    -1172.94943836  energy(sigma->0) =    -1172.94943836
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3255: real time    0.3271
    SETDIJ:  cpu time    2.4376: real time    2.4517
     EDDAV:  cpu time   59.0816: real time   59.8177
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1254
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9713: real time   62.7242

 eigenvalue-minimisations  :  2896
 total energy-change (2. order) : 0.6703762E-05  (-0.2340834E-04)
 number of electron     851.9999709 magnetization       3.9999998
 augmentation part      163.9582899 magnetization       0.8741568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.94718842
  -exchange      EXHF   =      2657.62767479
  -V(xc)+E(xc)   XCENC  =      3212.44155793
  PAW double counting   =    103417.38065926  -102465.48846987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.09161139
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.94943165 eV

  energy without entropy =    -1172.94943165  energy(sigma->0) =    -1172.94943165
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     15(   8)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3432
    SETDIJ:  cpu time    2.4629: real time    2.4657
     EDDAV:  cpu time   59.7183: real time   60.2935
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.5060: real time   63.1034

 eigenvalue-minimisations  :  2344
 total energy-change (2. order) : 0.3641602E-05  (-0.3828911E-05)
 number of electron     851.9999709 magnetization       3.9999998
 augmentation part      163.9582899 magnetization       0.8741568

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57901.68917683
  -Hartree energ DENC   =    -26078.97507147
  -exchange      EXHF   =      2657.62764337
  -V(xc)+E(xc)   XCENC  =      3212.44228867
  PAW double counting   =    103418.44377946  -102466.53724687
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.07876723
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.94942801 eV

  energy without entropy =    -1172.94942801  energy(sigma->0) =    -1172.94942801
  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 -72.2381       2 -72.2401       3 -72.4166       4 -72.5258       5 -72.5373
       6 -72.4172       7 -72.5370       8 -72.5261       9 -72.1486      10 -72.1496
      11 -72.2680      12 -72.5106      13 -72.5054      14 -72.5186      15 -72.5061
      16 -72.5109      17 -72.5182      18 -72.4803      19 -72.4801      20 -72.4722
      21 -72.4939      22 -72.4929      23 -72.5034      24 -72.4803      25 -72.4807
      26 -72.4721      27 -72.5786      28 -72.5095      29 -72.5160      30 -72.5433
      31 -72.5027      32 -72.5036      33 -72.5785      34 -72.5158      35 -72.5100
      36 -65.1622      37 -64.1686      38 -64.1704      39 -64.2104      40 -64.2081
      41 -64.2183      42 -64.2118      43 -64.2172      44 -64.2083      45 -63.9823
      46 -63.9783      47 -63.8280      48 -64.2836      49 -64.2501      50 -64.2110
      51 -64.2499      52 -64.2843      53 -64.2109      54 -65.3170      55 -64.1418
      56 -64.1416      57 -64.2987      58 -64.1907      59 -64.1993      60 -64.2994
      61 -64.1990      62 -64.1917      63 -65.1471      64 -64.2173      65 -64.2410
      66 -64.2962      67 -64.1712      68 -64.1715      69 -65.1452      70 -64.2404
      71 -64.2176      72 -64.1686      73 -64.1585      74 -64.1652      75 -64.1675
      76 -64.1664      77 -64.2072      78 -64.1596      79 -64.1690      80 -64.1651
      81 -64.3255      82 -64.1997      83 -64.2150      84 -64.2442      85 -64.2092
      86 -64.2104      87 -64.3263      88 -64.2154      89 -64.2009      90 -64.2042
      91 -64.1937      92 -64.1290      93 -64.1196      94 -64.1179      95 -64.1575
      96 -64.1926      97 -64.2056      98 -64.1286      99 -64.1293     100 -64.1305
     101 -64.1261     102 -64.1600     103 -64.1416     104 -64.1136     105 -64.1411
     106 -64.1593     107 -64.1131
 
 
 
 E-fermi :   2.3896     XC(G=0):  -8.7462     alpha+bet :-12.3988

 Fermi energy:         2.3895699253

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5240      1.00000
      2     -58.5231      1.00000
      3     -58.5098      1.00000
      4     -58.5072      1.00000
      5     -58.5056      1.00000
      6     -58.4963      1.00000
      7     -58.4943      1.00000
      8     -58.4806      1.00000
      9     -58.4780      1.00000
     10     -58.4770      1.00000
     11     -58.4762      1.00000
     12     -58.4751      1.00000
     13     -58.4732      1.00000
     14     -58.4716      1.00000
     15     -58.4704      1.00000
     16     -58.4683      1.00000
     17     -58.4677      1.00000
     18     -58.4672      1.00000
     19     -58.4632      1.00000
     20     -58.4514      1.00000
     21     -58.4460      1.00000
     22     -58.4442      1.00000
     23     -58.4396      1.00000
     24     -58.4393      1.00000
     25     -58.4374      1.00000
     26     -58.4372      1.00000
     27     -58.4314      1.00000
     28     -58.4296      1.00000
     29     -58.3747      1.00000
     30     -58.3734      1.00000
     31     -58.2518      1.00000
     32     -58.2220      1.00000
     33     -58.2184      1.00000
     34     -58.1294      1.00000
     35     -58.1284      1.00000
     36     -33.3213      1.00000
     37     -33.3174      1.00000
     38     -33.3112      1.00000
     39     -33.3111      1.00000
     40     -33.3087      1.00000
     41     -33.2945      1.00000
     42     -33.2836      1.00000
     43     -33.2834      1.00000
     44     -33.2766      1.00000
     45     -33.2545      1.00000
     46     -33.2510      1.00000
     47     -33.2499      1.00000
     48     -33.2460      1.00000
     49     -33.2372      1.00000
     50     -33.2345      1.00000
     51     -33.2314      1.00000
     52     -33.2225      1.00000
     53     -33.2140      1.00000
     54     -33.2085      1.00000
     55     -33.2047      1.00000
     56     -33.2022      1.00000
     57     -33.1872      1.00000
     58     -33.1867      1.00000
     59     -33.1855      1.00000
     60     -33.1705      1.00000
     61     -33.1671      1.00000
     62     -33.1658      1.00000
     63     -33.1479      1.00000
     64     -33.1382      1.00000
     65     -33.1298      1.00000
     66     -33.1279      1.00000
     67     -33.1243      1.00000
     68     -33.1190      1.00000
     69     -33.1182      1.00000
     70     -33.1136      1.00000
     71     -33.1098      1.00000
     72     -33.1079      1.00000
     73     -33.0993      1.00000
     74     -33.0990      1.00000
     75     -33.0979      1.00000
     76     -33.0935      1.00000
     77     -33.0908      1.00000
     78     -33.0881      1.00000
     79     -33.0875      1.00000
     80     -33.0837      1.00000
     81     -33.0828      1.00000
     82     -33.0777      1.00000
     83     -33.0761      1.00000
     84     -33.0743      1.00000
     85     -33.0711      1.00000
     86     -33.0698      1.00000
     87     -33.0653      1.00000
     88     -33.0596      1.00000
     89     -33.0467      1.00000
     90     -33.0454      1.00000
     91     -33.0392      1.00000
     92     -33.0347      1.00000
     93     -33.0343      1.00000
     94     -33.0306      1.00000
     95     -33.0265      1.00000
     96     -33.0156      1.00000
     97     -33.0130      1.00000
     98     -33.0123      1.00000
     99     -33.0093      1.00000
    100     -33.0079      1.00000
    101     -32.9938      1.00000
    102     -32.9918      1.00000
    103     -32.9906      1.00000
    104     -32.9855      1.00000
    105     -32.9793      1.00000
    106     -32.9754      1.00000
    107     -32.9671      1.00000
    108     -32.9668      1.00000
    109     -32.9635      1.00000
    110     -32.9631      1.00000
    111     -32.9613      1.00000
    112     -32.9566      1.00000
    113     -32.9533      1.00000
    114     -32.9524      1.00000
    115     -32.9432      1.00000
    116     -32.9411      1.00000
    117     -32.9411      1.00000
    118     -32.9396      1.00000
    119     -32.9318      1.00000
    120     -32.9306      1.00000
    121     -32.9256      1.00000
    122     -32.9248      1.00000
    123     -32.9188      1.00000
    124     -32.9066      1.00000
    125     -32.9027      1.00000
    126     -32.8936      1.00000
    127     -32.8914      1.00000
    128     -32.8803      1.00000
    129     -32.8747      1.00000
    130     -32.8392      1.00000
    131     -32.8257      1.00000
    132     -32.8004      1.00000
    133     -32.7953      1.00000
    134     -32.7708      1.00000
    135     -32.7363      1.00000
    136     -32.7081      1.00000
    137     -32.6951      1.00000
    138     -32.6926      1.00000
    139     -32.6730      1.00000
    140     -32.6623      1.00000
    141     -17.4563      1.00000
    142     -17.1884      1.00000
    143     -17.0881      1.00000
    144     -17.0705      1.00000
    145     -16.9225      1.00000
    146     -16.8168      1.00000
    147     -16.7587      1.00000
    148     -16.7532      1.00000
    149     -16.6792      1.00000
    150     -16.6110      1.00000
    151     -16.6035      1.00000
    152     -16.5685      1.00000
    153     -16.5581      1.00000
    154     -16.3747      1.00000
    155     -16.3240      1.00000
    156     -16.3186      1.00000
    157     -16.2566      1.00000
    158     -16.2445      1.00000
    159     -16.0996      1.00000
    160     -16.0765      1.00000
    161     -16.0148      1.00000
    162     -16.0049      1.00000
    163     -15.9937      1.00000
    164     -15.9915      1.00000
    165     -15.9846      1.00000
    166     -15.9771      1.00000
    167     -15.9730      1.00000
    168     -15.9548      1.00000
    169     -15.9380      1.00000
    170     -15.9371      1.00000
    171     -15.9276      1.00000
    172     -15.8990      1.00000
    173     -15.8958      1.00000
    174     -15.8905      1.00000
    175     -15.8888      1.00000
    176     -15.8831      1.00000
    177     -15.8782      1.00000
    178     -15.8415      1.00000
    179     -15.8326      1.00000
    180     -15.8306      1.00000
    181     -15.7801      1.00000
    182     -15.7524      1.00000
    183     -15.7434      1.00000
    184     -15.7223      1.00000
    185     -15.6986      1.00000
    186     -15.6737      1.00000
    187     -15.6734      1.00000
    188     -15.6418      1.00000
    189     -15.6308      1.00000
    190     -15.6235      1.00000
    191     -15.6152      1.00000
    192     -15.6135      1.00000
    193     -15.5884      1.00000
    194     -15.5801      1.00000
    195     -15.5580      1.00000
    196     -15.5519      1.00000
    197     -15.5472      1.00000
    198     -15.5393      1.00000
    199     -15.5376      1.00000
    200     -15.5359      1.00000
    201     -15.5248      1.00000
    202     -15.5032      1.00000
    203     -15.5026      1.00000
    204     -15.4892      1.00000
    205     -15.4774      1.00000
    206     -15.4263      1.00000
    207     -15.3957      1.00000
    208     -15.3939      1.00000
    209     -15.3909      1.00000
    210     -15.3864      1.00000
    211     -15.2188      1.00000
    212     -15.1065      1.00000
    213      -3.0701      1.00000
    214      -3.0517      1.00000
    215      -3.0437      1.00000
    216      -3.0416      1.00000
    217      -3.0137      1.00000
    218      -3.0111      1.00000
    219      -2.9960      1.00000
    220      -2.9838      1.00000
    221      -2.9773      1.00000
    222      -2.9719      1.00000
    223      -2.9578      1.00000
    224      -2.9499      1.00000
    225      -2.9371      1.00000
    226      -2.9282      1.00000
    227      -2.9271      1.00000
    228      -2.9158      1.00000
    229      -2.8912      1.00000
    230      -2.8559      1.00000
    231      -2.8443      1.00000
    232      -2.8304      1.00000
    233      -2.7228      1.00000
    234      -2.7140      1.00000
    235      -2.6701      1.00000
    236      -2.6433      1.00000
    237      -2.5349      1.00000
    238      -2.5043      1.00000
    239      -2.4229      1.00000
    240      -2.3925      1.00000
    241      -2.3481      1.00000
    242      -2.2835      1.00000
    243      -2.2569      1.00000
    244      -2.2457      1.00000
    245      -2.2084      1.00000
    246      -2.0981      1.00000
    247      -2.0891      1.00000
    248      -2.0556      1.00000
    249      -2.0252      1.00000
    250      -2.0203      1.00000
    251      -2.0003      1.00000
    252      -1.9693      1.00000
    253      -1.9468      1.00000
    254      -1.9423      1.00000
    255      -1.9377      1.00000
    256      -1.9358      1.00000
    257      -1.9200      1.00000
    258      -1.9167      1.00000
    259      -1.9104      1.00000
    260      -1.8983      1.00000
    261      -1.8887      1.00000
    262      -1.8747      1.00000
    263      -1.8677      1.00000
    264      -1.8607      1.00000
    265      -1.8581      1.00000
    266      -1.8566      1.00000
    267      -1.8049      1.00000
    268      -1.7984      1.00000
    269      -1.7933      1.00000
    270      -1.7461      1.00000
    271      -1.7308      1.00000
    272      -1.7006      1.00000
    273      -1.6633      1.00000
    274      -1.6483      1.00000
    275      -1.6175      1.00000
    276      -1.5342      1.00000
    277      -1.5208      1.00000
    278      -1.4980      1.00000
    279      -1.4663      1.00000
    280      -1.4522      1.00000
    281      -1.4498      1.00000
    282      -1.4365      1.00000
    283      -1.4247      1.00000
    284      -1.3799      1.00000
    285      -1.3557      1.00000
    286      -1.3431      1.00000
    287      -1.3409      1.00000
    288      -1.2925      1.00000
    289      -1.2898      1.00000
    290      -1.2590      1.00000
    291      -1.2499      1.00000
    292      -1.2482      1.00000
    293      -1.2219      1.00000
    294      -1.2207      1.00000
    295      -1.2128      1.00000
    296      -1.2075      1.00000
    297      -1.1854      1.00000
    298      -1.1658      1.00000
    299      -1.1637      1.00000
    300      -1.1511      1.00000
    301      -1.1430      1.00000
    302      -1.1385      1.00000
    303      -1.1350      1.00000
    304      -1.1158      1.00000
    305      -1.1081      1.00000
    306      -1.0985      1.00000
    307      -1.0978      1.00000
    308      -1.0959      1.00000
    309      -1.0881      1.00000
    310      -1.0612      1.00000
    311      -1.0410      1.00000
    312      -1.0352      1.00000
    313      -1.0346      1.00000
    314      -1.0262      1.00000
    315      -0.9981      1.00000
    316      -0.9979      1.00000
    317      -0.9854      1.00000
    318      -0.9776      1.00000
    319      -0.9118      1.00000
    320      -0.8668      1.00000
    321      -0.8558      1.00000
    322      -0.8504      1.00000
    323      -0.8233      1.00000
    324      -0.7400      1.00000
    325      -0.7308      1.00000
    326      -0.7244      1.00000
    327      -0.5489      1.00000
    328      -0.5322      1.00000
    329      -0.5099      1.00000
    330      -0.3975      1.00000
    331      -0.2735      1.00000
    332      -0.2458      1.00000
    333      -0.2408      1.00000
    334      -0.2049      1.00000
    335      -0.2002      1.00000
    336      -0.1577      1.00000
    337      -0.1526      1.00000
    338      -0.1492      1.00000
    339      -0.1351      1.00000
    340      -0.1246      1.00000
    341      -0.1172      1.00000
    342      -0.1150      1.00000
    343      -0.1119      1.00000
    344      -0.0959      1.00000
    345      -0.0919      1.00000
    346      -0.0356      1.00000
    347      -0.0204      1.00000
    348      -0.0034      1.00000
    349       0.0172      1.00000
    350       0.1276      1.00000
    351       0.1947      1.00000
    352       0.3011      1.00000
    353       0.3128      1.00000
    354       0.3689      1.00000
    355       0.3963      1.00000
    356       0.4078      1.00000
    357       0.4140      1.00000
    358       0.4227      1.00000
    359       0.4428      1.00000
    360       0.4599      1.00000
    361       0.4631      1.00000
    362       0.4695      1.00000
    363       0.4731      1.00000
    364       0.5176      1.00000
    365       0.5180      1.00000
    366       0.5318      1.00000
    367       0.5427      1.00000
    368       0.5663      1.00000
    369       0.6226      1.00000
    370       0.6371      1.00000
    371       0.6604      1.00000
    372       0.6914      1.00000
    373       0.7019      1.00000
    374       0.7446      1.00000
    375       0.7572      1.00000
    376       0.7868      1.00000
    377       0.8605      1.00000
    378       0.8623      1.00000
    379       0.9666      1.00000
    380       1.0003      1.00000
    381       1.0838      1.00000
    382       1.0902      1.00000
    383       1.1012      1.00000
    384       1.1204      1.00000
    385       1.1728      1.00000
    386       1.1786      1.00000
    387       1.2004      1.00000
    388       1.2294      1.00000
    389       1.2428      1.00000
    390       1.2544      1.00000
    391       1.2659      1.00000
    392       1.2680      1.00000
    393       1.2740      1.00000
    394       1.2820      1.00000
    395       1.2828      1.00000
    396       1.2963      1.00000
    397       1.3199      1.00000
    398       1.3232      1.00000
    399       1.3541      1.00000
    400       1.3764      1.00000
    401       1.3789      1.00000
    402       1.3817      1.00000
    403       1.4226      1.00000
    404       1.4380      1.00000
    405       1.4398      1.00000
    406       1.4472      1.00000
    407       1.4504      1.00000
    408       1.4533      1.00000
    409       1.4881      1.00000
    410       1.5213      1.00000
    411       1.5491      1.00000
    412       1.6313      1.00000
    413       1.6518      1.00000
    414       1.6543      1.00000
    415       1.7562      1.00000
    416       1.8433      1.00000
    417       1.8577      1.00000
    418       1.8687      1.00000
    419       1.9136      1.00000
    420       1.9158      1.00000
    421       1.9219      1.00000
    422       1.9369      1.00000
    423       2.0236      1.00000
    424       2.0237      1.00000
    425       2.0251      1.00000
    426       2.0381      1.00000
    427       2.0427      1.00000
    428       2.0439      1.00000
    429       5.9159      0.00000
    430       6.2788      0.00000
    431       6.3550      0.00000
    432       6.7239      0.00000
    433       6.8244      0.00000
    434       6.8503      0.00000
    435       6.8525      0.00000
    436       6.8926      0.00000
    437       6.9081      0.00000
    438       6.9098      0.00000
    439       6.9244      0.00000
    440       6.9363      0.00000
    441       7.0165      0.00000
    442       7.0202      0.00000
    443       7.0274      0.00000
    444       7.0416      0.00000
    445       7.0476      0.00000
    446       7.0566      0.00000
    447       7.0879      0.00000
    448       7.0914      0.00000
    449       7.1102      0.00000
    450       7.1153      0.00000
    451       7.1264      0.00000
    452       7.1358      0.00000
    453       7.1492      0.00000
    454       7.1522      0.00000
    455       7.2043      0.00000
    456       7.2060      0.00000
    457       7.2176      0.00000
    458       7.2246      0.00000
    459       7.2298      0.00000
    460       7.2573      0.00000
    461       7.2626      0.00000
    462       7.2662      0.00000
    463       7.2989      0.00000
    464       7.3249      0.00000
    465       7.3349      0.00000
    466       7.3445      0.00000
    467       7.3691      0.00000
    468       7.3859      0.00000
    469       7.3964      0.00000
    470       7.4257      0.00000
    471       7.4465      0.00000
    472       7.4485      0.00000
    473       7.4529      0.00000
    474       7.4552      0.00000
    475       7.4619      0.00000
    476       7.4705      0.00000
    477       7.4767      0.00000
    478       7.4796      0.00000
    479       7.4846      0.00000
    480       7.4993      0.00000
    481       7.5160      0.00000
    482       7.5274      0.00000
    483       7.5319      0.00000
    484       7.5334      0.00000
    485       7.5571      0.00000
    486       7.5596      0.00000
    487       7.6200      0.00000
    488       7.6457      0.00000
    489       7.6681      0.00000
    490       7.6731      0.00000
    491       7.7016      0.00000
    492       7.7307      0.00000
    493       7.7710      0.00000
    494       7.7768      0.00000
    495       7.7813      0.00000
    496       7.8225      0.00000
    497       7.8339      0.00000
    498       7.8658      0.00000
    499       7.8896      0.00000
    500       7.9161      0.00000
    501       7.9216      0.00000
    502       7.9459      0.00000
    503       7.9552      0.00000
    504       7.9690      0.00000
    505       7.9835      0.00000
    506       8.0455      0.00000
    507       8.0713      0.00000
    508       8.1337      0.00000
    509       8.1842      0.00000
    510       8.2027      0.00000
    511       8.2559      0.00000
    512       8.2627      0.00000
    513       8.3254      0.00000
    514       8.3469      0.00000
    515       8.3625      0.00000
    516       8.3666      0.00000
    517       8.3976      0.00000
    518       8.4127      0.00000
    519       8.4165      0.00000
    520       8.4191      0.00000
    521       8.4273      0.00000
    522       8.4286      0.00000
    523       8.4657      0.00000
    524       8.4889      0.00000
    525       8.5051      0.00000
    526       8.5171      0.00000
    527       8.5326      0.00000
    528       8.5795      0.00000
    529       8.6345      0.00000
    530       8.6463      0.00000
    531       8.6956      0.00000
    532       8.7378      0.00000
    533       8.7518      0.00000
    534       8.7808      0.00000
    535       8.8294      0.00000
    536       8.9117      0.00000
    537       9.0658      0.00000
    538       9.0777      0.00000
    539       9.1112      0.00000
    540       9.1305      0.00000
    541       9.1456      0.00000
    542       9.1959      0.00000
    543       9.2162      0.00000
    544       9.2524      0.00000
    545       9.2574      0.00000
    546       9.5583      0.00000
    547       9.6490      0.00000
    548       9.6911      0.00000
    549       9.7388      0.00000
    550       9.7443      0.00000
    551       9.7493      0.00000
    552       9.7609      0.00000
    553       9.8077      0.00000
    554       9.8225      0.00000
    555       9.8242      0.00000
    556       9.8409      0.00000
    557       9.8669      0.00000
    558       9.9070      0.00000
    559       9.9410      0.00000
    560       9.9715      0.00000
    561      10.0174      0.00000
    562      10.0273      0.00000
    563      10.0373      0.00000
    564      10.0381      0.00000
    565      10.0599      0.00000
    566      10.0732      0.00000
    567      10.1064      0.00000
    568      10.1435      0.00000
 Fermi energy:         2.3895699253

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5740      1.00000
      2     -58.5734      1.00000
      3     -58.5123      1.00000
      4     -58.5088      1.00000
      5     -58.5072      1.00000
      6     -58.4978      1.00000
      7     -58.4958      1.00000
      8     -58.4816      1.00000
      9     -58.4794      1.00000
     10     -58.4784      1.00000
     11     -58.4777      1.00000
     12     -58.4765      1.00000
     13     -58.4743      1.00000
     14     -58.4722      1.00000
     15     -58.4719      1.00000
     16     -58.4697      1.00000
     17     -58.4694      1.00000
     18     -58.4689      1.00000
     19     -58.4639      1.00000
     20     -58.4520      1.00000
     21     -58.4471      1.00000
     22     -58.4456      1.00000
     23     -58.4425      1.00000
     24     -58.4421      1.00000
     25     -58.4403      1.00000
     26     -58.4400      1.00000
     27     -58.4318      1.00000
     28     -58.4300      1.00000
     29     -58.4166      1.00000
     30     -58.4158      1.00000
     31     -58.2529      1.00000
     32     -58.2202      1.00000
     33     -58.2170      1.00000
     34     -58.1599      1.00000
     35     -58.1591      1.00000
     36     -33.3287      1.00000
     37     -33.3254      1.00000
     38     -33.3205      1.00000
     39     -33.3181      1.00000
     40     -33.3121      1.00000
     41     -33.3115      1.00000
     42     -33.3027      1.00000
     43     -33.2882      1.00000
     44     -33.2825      1.00000
     45     -33.2616      1.00000
     46     -33.2604      1.00000
     47     -33.2581      1.00000
     48     -33.2535      1.00000
     49     -33.2455      1.00000
     50     -33.2402      1.00000
     51     -33.2329      1.00000
     52     -33.2316      1.00000
     53     -33.2289      1.00000
     54     -33.2149      1.00000
     55     -33.2143      1.00000
     56     -33.2101      1.00000
     57     -33.2041      1.00000
     58     -33.1941      1.00000
     59     -33.1922      1.00000
     60     -33.1837      1.00000
     61     -33.1828      1.00000
     62     -33.1748      1.00000
     63     -33.1646      1.00000
     64     -33.1416      1.00000
     65     -33.1371      1.00000
     66     -33.1347      1.00000
     67     -33.1340      1.00000
     68     -33.1268      1.00000
     69     -33.1221      1.00000
     70     -33.1207      1.00000
     71     -33.1156      1.00000
     72     -33.1132      1.00000
     73     -33.1046      1.00000
     74     -33.1016      1.00000
     75     -33.1012      1.00000
     76     -33.0984      1.00000
     77     -33.0972      1.00000
     78     -33.0965      1.00000
     79     -33.0930      1.00000
     80     -33.0898      1.00000
     81     -33.0886      1.00000
     82     -33.0846      1.00000
     83     -33.0842      1.00000
     84     -33.0823      1.00000
     85     -33.0805      1.00000
     86     -33.0739      1.00000
     87     -33.0729      1.00000
     88     -33.0710      1.00000
     89     -33.0524      1.00000
     90     -33.0509      1.00000
     91     -33.0481      1.00000
     92     -33.0432      1.00000
     93     -33.0422      1.00000
     94     -33.0361      1.00000
     95     -33.0298      1.00000
     96     -33.0273      1.00000
     97     -33.0268      1.00000
     98     -33.0177      1.00000
     99     -33.0155      1.00000
    100     -33.0116      1.00000
    101     -33.0068      1.00000
    102     -33.0047      1.00000
    103     -32.9978      1.00000
    104     -32.9891      1.00000
    105     -32.9851      1.00000
    106     -32.9843      1.00000
    107     -32.9793      1.00000
    108     -32.9760      1.00000
    109     -32.9707      1.00000
    110     -32.9684      1.00000
    111     -32.9682      1.00000
    112     -32.9609      1.00000
    113     -32.9569      1.00000
    114     -32.9562      1.00000
    115     -32.9545      1.00000
    116     -32.9510      1.00000
    117     -32.9476      1.00000
    118     -32.9463      1.00000
    119     -32.9445      1.00000
    120     -32.9391      1.00000
    121     -32.9294      1.00000
    122     -32.9285      1.00000
    123     -32.9211      1.00000
    124     -32.9090      1.00000
    125     -32.9074      1.00000
    126     -32.9000      1.00000
    127     -32.8950      1.00000
    128     -32.8947      1.00000
    129     -32.8877      1.00000
    130     -32.8389      1.00000
    131     -32.8249      1.00000
    132     -32.8235      1.00000
    133     -32.8011      1.00000
    134     -32.7982      1.00000
    135     -32.7485      1.00000
    136     -32.7191      1.00000
    137     -32.7164      1.00000
    138     -32.7094      1.00000
    139     -32.6852      1.00000
    140     -32.6743      1.00000
    141     -17.1932      1.00000
    142     -16.8271      1.00000
    143     -16.8042      1.00000
    144     -16.8007      1.00000
    145     -16.7372      1.00000
    146     -16.6073      1.00000
    147     -16.5770      1.00000
    148     -16.5740      1.00000
    149     -16.5498      1.00000
    150     -16.4907      1.00000
    151     -16.4404      1.00000
    152     -16.3076      1.00000
    153     -16.2827      1.00000
    154     -16.2426      1.00000
    155     -16.1645      1.00000
    156     -16.0840      1.00000
    157     -15.9873      1.00000
    158     -15.9871      1.00000
    159     -15.9824      1.00000
    160     -15.9754      1.00000
    161     -15.9683      1.00000
    162     -15.9641      1.00000
    163     -15.9546      1.00000
    164     -15.9370      1.00000
    165     -15.9323      1.00000
    166     -15.9279      1.00000
    167     -15.9123      1.00000
    168     -15.9119      1.00000
    169     -15.8927      1.00000
    170     -15.8860      1.00000
    171     -15.8806      1.00000
    172     -15.8774      1.00000
    173     -15.8689      1.00000
    174     -15.8657      1.00000
    175     -15.8363      1.00000
    176     -15.8115      1.00000
    177     -15.7784      1.00000
    178     -15.7368      1.00000
    179     -15.7300      1.00000
    180     -15.7069      1.00000
    181     -15.6806      1.00000
    182     -15.6736      1.00000
    183     -15.6655      1.00000
    184     -15.6346      1.00000
    185     -15.6103      1.00000
    186     -15.6060      1.00000
    187     -15.6049      1.00000
    188     -15.6042      1.00000
    189     -15.5840      1.00000
    190     -15.5640      1.00000
    191     -15.5448      1.00000
    192     -15.5394      1.00000
    193     -15.5361      1.00000
    194     -15.5335      1.00000
    195     -15.5326      1.00000
    196     -15.5244      1.00000
    197     -15.5031      1.00000
    198     -15.4963      1.00000
    199     -15.4942      1.00000
    200     -15.4733      1.00000
    201     -15.4596      1.00000
    202     -15.4163      1.00000
    203     -15.3849      1.00000
    204     -15.3835      1.00000
    205     -15.3770      1.00000
    206     -15.3755      1.00000
    207     -15.1188      1.00000
    208     -15.0894      1.00000
    209     -14.9259      1.00000
    210     -14.7448      1.00000
    211     -14.6670      1.00000
    212     -14.5450      1.00000
    213      -3.0481      1.00000
    214      -3.0365      1.00000
    215      -3.0245      1.00000
    216      -3.0203      1.00000
    217      -3.0085      1.00000
    218      -2.9976      1.00000
    219      -2.9670      1.00000
    220      -2.9630      1.00000
    221      -2.9584      1.00000
    222      -2.9540      1.00000
    223      -2.9376      1.00000
    224      -2.9234      1.00000
    225      -2.9174      1.00000
    226      -2.9053      1.00000
    227      -2.8899      1.00000
    228      -2.8589      1.00000
    229      -2.8102      1.00000
    230      -2.8094      1.00000
    231      -2.7987      1.00000
    232      -2.7075      1.00000
    233      -2.6952      1.00000
    234      -2.5615      1.00000
    235      -2.5436      1.00000
    236      -2.4148      1.00000
    237      -2.3723      1.00000
    238      -2.3705      1.00000
    239      -2.3690      1.00000
    240      -2.3456      1.00000
    241      -2.2553      1.00000
    242      -2.2286      1.00000
    243      -2.2161      1.00000
    244      -2.2119      1.00000
    245      -2.1038      1.00000
    246      -2.0146      1.00000
    247      -1.9885      1.00000
    248      -1.9410      1.00000
    249      -1.9363      1.00000
    250      -1.9326      1.00000
    251      -1.9316      1.00000
    252      -1.9287      1.00000
    253      -1.9236      1.00000
    254      -1.9123      1.00000
    255      -1.9059      1.00000
    256      -1.9028      1.00000
    257      -1.8948      1.00000
    258      -1.8697      1.00000
    259      -1.8561      1.00000
    260      -1.8549      1.00000
    261      -1.8119      1.00000
    262      -1.8063      1.00000
    263      -1.7966      1.00000
    264      -1.7861      1.00000
    265      -1.7562      1.00000
    266      -1.7425      1.00000
    267      -1.7338      1.00000
    268      -1.6784      1.00000
    269      -1.6436      1.00000
    270      -1.6366      1.00000
    271      -1.6291      1.00000
    272      -1.6244      1.00000
    273      -1.6076      1.00000
    274      -1.4897      1.00000
    275      -1.4611      1.00000
    276      -1.4322      1.00000
    277      -1.3927      1.00000
    278      -1.3644      1.00000
    279      -1.3641      1.00000
    280      -1.3524      1.00000
    281      -1.3334      1.00000
    282      -1.3059      1.00000
    283      -1.2975      1.00000
    284      -1.2730      1.00000
    285      -1.2725      1.00000
    286      -1.2632      1.00000
    287      -1.2430      1.00000
    288      -1.2299      1.00000
    289      -1.2099      1.00000
    290      -1.2056      1.00000
    291      -1.2026      1.00000
    292      -1.2012      1.00000
    293      -1.1841      1.00000
    294      -1.1673      1.00000
    295      -1.1636      1.00000
    296      -1.1447      1.00000
    297      -1.1257      1.00000
    298      -1.1155      1.00000
    299      -1.1076      1.00000
    300      -1.1010      1.00000
    301      -1.0918      1.00000
    302      -1.0864      1.00000
    303      -1.0829      1.00000
    304      -1.0732      1.00000
    305      -1.0383      1.00000
    306      -1.0361      1.00000
    307      -1.0348      1.00000
    308      -1.0145      1.00000
    309      -1.0077      1.00000
    310      -1.0072      1.00000
    311      -0.9887      1.00000
    312      -0.9830      1.00000
    313      -0.9519      1.00000
    314      -0.8996      1.00000
    315      -0.8920      1.00000
    316      -0.8842      1.00000
    317      -0.8696      1.00000
    318      -0.8497      1.00000
    319      -0.8150      1.00000
    320      -0.7793      1.00000
    321      -0.7277      1.00000
    322      -0.6869      1.00000
    323      -0.6321      1.00000
    324      -0.6206      1.00000
    325      -0.5979      1.00000
    326      -0.3639      1.00000
    327      -0.2994      1.00000
    328      -0.2328      1.00000
    329      -0.2214      1.00000
    330      -0.2068      1.00000
    331      -0.2046      1.00000
    332      -0.1622      1.00000
    333      -0.1508      1.00000
    334      -0.1186      1.00000
    335      -0.1159      1.00000
    336      -0.1143      1.00000
    337      -0.1132      1.00000
    338      -0.1049      1.00000
    339      -0.1016      1.00000
    340      -0.0787      1.00000
    341      -0.0280      1.00000
    342      -0.0248      1.00000
    343       0.0373      1.00000
    344       0.0414      1.00000
    345       0.0665      1.00000
    346       0.1277      1.00000
    347       0.2077      1.00000
    348       0.3506      1.00000
    349       0.3952      1.00000
    350       0.4030      1.00000
    351       0.4344      1.00000
    352       0.4481      1.00000
    353       0.4528      1.00000
    354       0.4597      1.00000
    355       0.4748      1.00000
    356       0.4805      1.00000
    357       0.4845      1.00000
    358       0.4924      1.00000
    359       0.5460      1.00000
    360       0.5541      1.00000
    361       0.5573      1.00000
    362       0.5607      1.00000
    363       0.5763      1.00000
    364       0.6356      1.00000
    365       0.6638      1.00000
    366       0.6808      1.00000
    367       0.6996      1.00000
    368       0.7224      1.00000
    369       0.7927      1.00000
    370       0.7965      1.00000
    371       0.8003      1.00000
    372       0.8549      1.00000
    373       0.8759      1.00000
    374       0.9317      1.00000
    375       0.9640      1.00000
    376       1.0904      1.00000
    377       1.1094      1.00000
    378       1.1408      1.00000
    379       1.1727      1.00000
    380       1.1908      1.00000
    381       1.1988      1.00000
    382       1.2183      1.00000
    383       1.2468      1.00000
    384       1.2602      1.00000
    385       1.2705      1.00000
    386       1.2800      1.00000
    387       1.2808      1.00000
    388       1.2868      1.00000
    389       1.2972      1.00000
    390       1.3154      1.00000
    391       1.3284      1.00000
    392       1.3321      1.00000
    393       1.3372      1.00000
    394       1.3706      1.00000
    395       1.3777      1.00000
    396       1.3814      1.00000
    397       1.3883      1.00000
    398       1.4382      1.00000
    399       1.4568      1.00000
    400       1.4672      1.00000
    401       1.4832      1.00000
    402       1.5225      1.00000
    403       1.5374      1.00000
    404       1.5414      1.00000
    405       1.5810      1.00000
    406       1.5822      1.00000
    407       1.6256      1.00000
    408       1.6929      1.00000
    409       1.6935      1.00000
    410       1.7257      1.00000
    411       1.7562      1.00000
    412       1.8718      1.00000
    413       1.8726      1.00000
    414       1.9171      1.00000
    415       1.9188      1.00000
    416       1.9377      1.00000
    417       1.9892      1.00000
    418       2.0066      1.00000
    419       2.0256      1.00000
    420       2.0514      1.00000
    421       2.0723      1.00000
    422       2.0942      1.00000
    423       2.1170      1.00000
    424       2.1410      1.00000
    425       4.5636      0.00000
    426       4.6106      0.00000
    427       4.6367      0.00000
    428       4.6840      0.00000
    429       5.9149      0.00000
    430       6.2657      0.00000
    431       6.3758      0.00000
    432       6.7218      0.00000
    433       6.8185      0.00000
    434       6.8412      0.00000
    435       6.8633      0.00000
    436       6.8871      0.00000
    437       6.9109      0.00000
    438       6.9208      0.00000
    439       6.9338      0.00000
    440       6.9429      0.00000
    441       7.0080      0.00000
    442       7.0271      0.00000
    443       7.0352      0.00000
    444       7.0380      0.00000
    445       7.0513      0.00000
    446       7.0749      0.00000
    447       7.0950      0.00000
    448       7.0961      0.00000
    449       7.1234      0.00000
    450       7.1320      0.00000
    451       7.1388      0.00000
    452       7.1489      0.00000
    453       7.1506      0.00000
    454       7.1593      0.00000
    455       7.2044      0.00000
    456       7.2144      0.00000
    457       7.2382      0.00000
    458       7.2606      0.00000
    459       7.2642      0.00000
    460       7.2655      0.00000
    461       7.2729      0.00000
    462       7.2851      0.00000
    463       7.2943      0.00000
    464       7.3247      0.00000
    465       7.3417      0.00000
    466       7.3513      0.00000
    467       7.3664      0.00000
    468       7.3810      0.00000
    469       7.4083      0.00000
    470       7.4235      0.00000
    471       7.4494      0.00000
    472       7.4563      0.00000
    473       7.4659      0.00000
    474       7.4698      0.00000
    475       7.4723      0.00000
    476       7.4853      0.00000
    477       7.4996      0.00000
    478       7.5020      0.00000
    479       7.5087      0.00000
    480       7.5103      0.00000
    481       7.5111      0.00000
    482       7.5355      0.00000
    483       7.5430      0.00000
    484       7.5593      0.00000
    485       7.5696      0.00000
    486       7.5922      0.00000
    487       7.6620      0.00000
    488       7.6730      0.00000
    489       7.6952      0.00000
    490       7.6970      0.00000
    491       7.7665      0.00000
    492       7.7688      0.00000
    493       7.7716      0.00000
    494       7.7815      0.00000
    495       7.7893      0.00000
    496       7.8456      0.00000
    497       7.8835      0.00000
    498       7.8988      0.00000
    499       7.9146      0.00000
    500       7.9282      0.00000
    501       7.9292      0.00000
    502       7.9578      0.00000
    503       7.9961      0.00000
    504       8.0143      0.00000
    505       8.0568      0.00000
    506       8.0787      0.00000
    507       8.1432      0.00000
    508       8.2045      0.00000
    509       8.2103      0.00000
    510       8.2687      0.00000
    511       8.2779      0.00000
    512       8.2981      0.00000
    513       8.3267      0.00000
    514       8.3445      0.00000
    515       8.3685      0.00000
    516       8.3728      0.00000
    517       8.3971      0.00000
    518       8.4214      0.00000
    519       8.4229      0.00000
    520       8.4270      0.00000
    521       8.4321      0.00000
    522       8.4360      0.00000
    523       8.4681      0.00000
    524       8.4922      0.00000
    525       8.5074      0.00000
    526       8.5295      0.00000
    527       8.5832      0.00000
    528       8.6224      0.00000
    529       8.6645      0.00000
    530       8.6669      0.00000
    531       8.7028      0.00000
    532       8.7499      0.00000
    533       8.7672      0.00000
    534       8.7854      0.00000
    535       8.8383      0.00000
    536       8.9230      0.00000
    537       9.0657      0.00000
    538       9.0808      0.00000
    539       9.1257      0.00000
    540       9.1315      0.00000
    541       9.1470      0.00000
    542       9.1973      0.00000
    543       9.2310      0.00000
    544       9.2524      0.00000
    545       9.3009      0.00000
    546       9.5712      0.00000
    547       9.6501      0.00000
    548       9.7042      0.00000
    549       9.7483      0.00000
    550       9.7601      0.00000
    551       9.7661      0.00000
    552       9.7706      0.00000
    553       9.8219      0.00000
    554       9.8264      0.00000
    555       9.8276      0.00000
    556       9.8446      0.00000
    557       9.8668      0.00000
    558       9.9129      0.00000
    559       9.9584      0.00000
    560       9.9949      0.00000
    561      10.0266      0.00000
    562      10.0300      0.00000
    563      10.0455      0.00000
    564      10.0472      0.00000
    565      10.0625      0.00000
    566      10.0776      0.00000
    567      10.1066      0.00000
    568      10.1462      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
 -4.759 -19.266   0.016   0.013   0.000  -0.019  -0.012  -0.000
-19.266   7.221   0.009   0.003   0.000   0.002   0.002   0.000
  0.016   0.009 -23.176   0.015  -0.001   7.565  -0.011   0.001
  0.013   0.003   0.015 -23.237   0.000  -0.011   7.607   0.000
  0.000   0.000  -0.001   0.000 -23.251   0.001   0.000   7.616
 -0.019   0.002   7.565  -0.011   0.001   6.377   0.005  -0.000
 -0.012   0.002  -0.011   7.607   0.000   0.005   6.362  -0.000
 -0.000   0.000   0.001   0.000   7.616  -0.000  -0.000   6.354
 -0.001  -0.000  -0.000  -0.000   0.012  -0.000   0.000  -0.009
  0.006   0.007   0.024   0.013  -0.000  -0.010  -0.010   0.000
 -0.005  -0.008  -0.013   0.007  -0.000   0.008  -0.006   0.000
  0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.022  -0.011  -0.023  -0.011   0.000   0.014   0.003  -0.000
 -0.001  -0.000  -0.000  -0.000   0.015  -0.000   0.000  -0.011
  0.008   0.009   0.030   0.017  -0.000  -0.012  -0.012   0.000
 -0.006  -0.010  -0.016   0.009  -0.000   0.009  -0.008   0.000
  0.000   0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.028  -0.013  -0.028  -0.014   0.001   0.017   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.761 -19.263   0.018   0.013   0.000  -0.021  -0.013  -0.000
-19.263   7.218   0.008   0.003   0.000   0.002   0.002   0.000
  0.018   0.008 -23.175   0.015  -0.001   7.564  -0.011   0.001
  0.013   0.003   0.015 -23.236   0.000  -0.011   7.606   0.000
  0.000   0.000  -0.001   0.000 -23.249   0.001   0.000   7.616
 -0.021   0.002   7.564  -0.011   0.001   6.378   0.005  -0.000
 -0.013   0.002  -0.011   7.606   0.000   0.005   6.363  -0.000
 -0.000   0.000   0.001   0.000   7.616  -0.000  -0.000   6.355
 -0.001  -0.000  -0.000  -0.000   0.012  -0.000   0.000  -0.009
  0.006   0.007   0.026   0.014  -0.000  -0.011  -0.010   0.000
 -0.005  -0.008  -0.014   0.007  -0.000   0.008  -0.006   0.000
  0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.023  -0.010  -0.025  -0.012   0.001   0.016   0.003  -0.000
 -0.001  -0.000  -0.000  -0.000   0.015  -0.000   0.000  -0.011
  0.008   0.009   0.031   0.017  -0.000  -0.014  -0.012   0.000
 -0.007  -0.010  -0.017   0.009  -0.000   0.010  -0.007   0.000
  0.000   0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.029  -0.012  -0.031  -0.015   0.001   0.019   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.001   0.000  -0.000  -0.001   0.018  -0.008  -0.000  -0.024   0.000  -0.016   0.007
 -0.138   1.533  -0.004  -0.001  -0.000  -0.050  -0.001  -0.000  -0.007   0.232  -0.209  -0.002  -0.189   0.005  -0.144   0.131
  0.000  -0.004   1.962   0.000   0.000  -0.079   0.002  -0.000   0.001  -0.071   0.019   0.000   0.040  -0.001   0.063  -0.016
  0.000  -0.001   0.000   1.963  -0.000   0.002  -0.082  -0.000   0.000  -0.005   0.016  -0.000   0.057  -0.000   0.003  -0.014
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000   0.000   0.050  -0.001  -0.004  -0.000  -0.000
 -0.001  -0.050  -0.079   0.002  -0.000   0.232   0.008  -0.000   0.006  -0.433   0.094   0.003   0.186  -0.004   0.273  -0.057
  0.000  -0.001   0.002  -0.082  -0.000   0.008   0.193  -0.000   0.002  -0.039   0.047  -0.002   0.276  -0.001   0.026  -0.027
 -0.000  -0.000  -0.000  -0.000  -0.083  -0.000  -0.000   0.206  -0.011   0.003  -0.000   0.315  -0.007   0.006  -0.002   0.000
 -0.001  -0.007   0.001   0.000   0.003   0.006   0.002  -0.011   2.860  -0.019   0.015   0.212   0.050  -1.699   0.012  -0.010
  0.018   0.232  -0.071  -0.005   0.000  -0.433  -0.039   0.003  -0.019   3.959  -0.265  -0.008  -0.644   0.012  -2.461   0.154
 -0.008  -0.209   0.019   0.016   0.000   0.094   0.047  -0.000   0.015  -0.265   8.595   0.019   0.313  -0.010   0.152  -5.578
 -0.000  -0.002   0.000  -0.000   0.050   0.003  -0.002   0.315   0.212  -0.008   0.019   3.274  -0.001  -0.132   0.005  -0.013
 -0.024  -0.189   0.040   0.057  -0.001   0.186   0.276  -0.007   0.050  -0.644   0.313  -0.001  10.036  -0.034   0.416  -0.196
  0.000   0.005  -0.001  -0.000  -0.004  -0.004  -0.001   0.006  -1.699   0.012  -0.010  -0.132  -0.034   1.011  -0.008   0.007
 -0.016  -0.144   0.063   0.003  -0.000   0.273   0.026  -0.002   0.012  -2.461   0.152   0.005   0.416  -0.008   1.551  -0.095
  0.007   0.131  -0.016  -0.014  -0.000  -0.057  -0.027   0.000  -0.010   0.154  -5.578  -0.013  -0.196   0.007  -0.095   3.665
  0.000   0.002  -0.000   0.000  -0.046  -0.002   0.001  -0.209  -0.133   0.005  -0.013  -2.079   0.001   0.084  -0.003   0.009
  0.022   0.110  -0.033  -0.050   0.001  -0.119  -0.195   0.005  -0.034   0.415  -0.196   0.001  -6.616   0.024  -0.278   0.129
 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   0.007  -0.000  -0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.011  -0.007  -0.000  -0.016   0.000  -0.006   0.004
 -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  -0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.001   0.000   0.001   0.001  -0.003   0.000  -0.000
  0.000   0.011  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.001   0.017  -0.011  -0.000  -0.025   0.000  -0.013   0.007
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.011   0.006   0.000   0.016  -0.000   0.007  -0.004
 -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
 -0.001  -0.016   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.025   0.016   0.000   0.034  -0.000   0.015  -0.010
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.013   0.007   0.000   0.015  -0.000   0.009  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.007  -0.004  -0.000  -0.010   0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.010  -0.000  -0.020   0.000  -0.009   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.660  10.202
    2        2.227   6.315   1.660  10.202
    3        2.235   6.327   1.649  10.211
    4        2.230   6.319   1.619  10.167
    5        2.230   6.319   1.619  10.168
    6        2.235   6.327   1.649  10.211
    7        2.230   6.319   1.619  10.168
    8        2.230   6.319   1.619  10.167
    9        2.239   6.330   1.686  10.255
   10        2.238   6.330   1.685  10.254
   11        2.238   6.339   1.647  10.224
   12        2.230   6.319   1.621  10.170
   13        2.230   6.318   1.620  10.168
   14        2.229   6.316   1.615  10.160
   15        2.229   6.318   1.620  10.167
   16        2.230   6.319   1.621  10.170
   17        2.229   6.316   1.615  10.160
   18        2.231   6.320   1.627  10.178
   19        2.230   6.319   1.625  10.175
   20        2.231   6.322   1.620  10.173
   21        2.229   6.318   1.620  10.168
   22        2.229   6.318   1.620  10.168
   23        2.229   6.319   1.616  10.164
   24        2.230   6.319   1.625  10.175
   25        2.231   6.320   1.627  10.178
   26        2.231   6.322   1.620  10.173
   27        2.233   6.319   1.628  10.180
   28        2.229   6.318   1.617  10.165
   29        2.229   6.319   1.618  10.166
   30        2.232   6.319   1.623  10.174
   31        2.230   6.320   1.621  10.172
   32        2.230   6.320   1.621  10.172
   33        2.233   6.319   1.628  10.180
   34        2.229   6.319   1.618  10.166
   35        2.229   6.318   1.617  10.165
   36        1.604   3.314   0.000   4.918
   37        1.580   3.569   0.000   5.149
   38        1.580   3.569   0.000   5.149
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.476   0.000   5.073
   46        1.597   3.475   0.000   5.073
   47        1.575   3.546   0.000   5.120
   48        1.576   3.543   0.000   5.119
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.543   0.000   5.119
   53        1.576   3.551   0.000   5.127
   54        1.601   3.297   0.000   4.899
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.551   0.000   5.127
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.551   0.000   5.127
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.609   3.253   0.000   4.862
   64        1.577   3.555   0.000   5.132
   65        1.577   3.556   0.000   5.133
   66        1.577   3.564   0.000   5.141
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.609   3.253   0.000   4.862
   70        1.577   3.556   0.000   5.133
   71        1.577   3.555   0.000   5.132
   72        1.576   3.546   0.000   5.122
   73        1.576   3.545   0.000   5.122
   74        1.576   3.551   0.000   5.127
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.553   0.000   5.129
   78        1.576   3.545   0.000   5.122
   79        1.576   3.546   0.000   5.122
   80        1.576   3.551   0.000   5.127
   81        1.577   3.543   0.000   5.120
   82        1.576   3.553   0.000   5.129
   83        1.576   3.554   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.577   3.543   0.000   5.120
   88        1.576   3.554   0.000   5.131
   89        1.576   3.553   0.000   5.129
   90        1.576   3.554   0.000   5.130
   91        1.576   3.554   0.000   5.130
   92        1.576   3.552   0.000   5.128
   93        1.576   3.547   0.000   5.124
   94        1.576   3.547   0.000   5.124
   95        1.576   3.550   0.000   5.126
   96        1.576   3.554   0.000   5.130
   97        1.576   3.554   0.000   5.130
   98        1.576   3.552   0.000   5.128
   99        1.578   3.547   0.000   5.125
  100        1.578   3.547   0.000   5.125
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.125
  103        1.576   3.547   0.000   5.123
  104        1.576   3.548   0.000   5.124
  105        1.576   3.547   0.000   5.123
  106        1.576   3.549   0.000   5.125
  107        1.576   3.548   0.000   5.124
--------------------------------------------------
tot        191.741 475.637  57.015 724.393



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.002
    5       -0.000  -0.000  -0.001  -0.002
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.002
    8       -0.000  -0.000  -0.001  -0.002
    9       -0.002  -0.003  -0.027  -0.031
   10       -0.002  -0.003  -0.027  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.713   0.000   0.726
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.060   0.000   0.064
   46        0.004   0.060   0.000   0.064
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.037   0.000   0.038
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.037   0.000   0.038
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.721   0.000   0.735
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.015   0.000   0.015
   58        0.000   0.001   0.000   0.001
   59        0.000   0.001   0.000   0.001
   60        0.000   0.014   0.000   0.015
   61        0.000   0.001   0.000   0.001
   62        0.000   0.001   0.000   0.001
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.002   0.000   0.002
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.002   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.022   0.000   0.023
  100        0.001   0.022   0.000   0.023
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.059   3.391  -0.237   3.213
 
    CHARGE:  cpu time    0.1213: real time    0.1242
    FORLOC:  cpu time    0.0348: real time    0.0349
    FORHF :  cpu time  113.8784: real time  114.7064
    FORNL :  cpu time    0.8221: real time    0.8223
    STRESS:  cpu time    2.4122: real time    2.4681
    FORCOR:  cpu time    0.3455: real time    0.3463
    FORHAR:  cpu time    0.0458: 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  -21684.76367-21537.57462-14679.87555    -9.74802     0.38512     0.29983
  Hartree  7169.01590  7197.85101 11712.22675    -5.86177     0.21890     0.15432
  E(xc)   -3309.25016 -3309.44361 -3308.21097    -0.01198     0.00059     0.00043
  Local     194.03111    54.51330-11246.78487    15.58995    -0.60938    -0.45249
  n-local -1025.17825 -1019.57397 -1021.77469     0.04389    -0.01295    -0.00216
  augment  2313.56974  2310.10366  2304.96722    -0.06616     0.00560     0.00378
  Kinetic 15845.93884 15812.56397 15743.50649     0.08976     0.00475     0.00585
  Fock    -2678.05706 -2678.98433 -2679.72445     0.07065    -0.02712    -0.02799
  -------------------------------------------------------------------------------------
  Total      -5.45032    -1.30135    -6.42684     0.10632    -0.03449    -0.01841
  in kB      -7.11206    -1.69812    -8.38631     0.13874    -0.04501    -0.02402
  external pressure =       -5.73 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
 -----------------------------------------------------------------------------------------------
   0.123E+00 0.933E+02 -.332E+02   -.736E-01 -.930E+02 0.337E+02   -.124E-01 -.144E+01 -.412E+00   -.136E-02 -.107E-01 -.747E-02
   -.129E+00 -.932E+02 -.332E+02   0.780E-01 0.929E+02 0.337E+02   0.909E-02 0.144E+01 -.412E+00   0.137E-02 0.112E-01 -.760E-02
   0.127E+03 -.398E-01 -.303E+02   -.127E+03 0.146E+00 0.299E+02   0.261E+00 -.110E-02 -.408E+00   -.378E-01 -.117E-02 -.578E-02
   0.209E+02 0.435E+02 0.293E+01   -.209E+02 -.434E+02 -.296E+01   -.188E+00 0.146E+00 0.972E-01   -.260E-01 0.758E-02 -.656E-03
   0.215E+02 -.423E+02 0.242E+01   -.214E+02 0.422E+02 -.244E+01   -.198E+00 -.736E-01 0.104E+00   -.292E-01 -.477E-02 -.836E-03
   -.128E+03 0.488E-01 -.303E+02   0.127E+03 -.155E+00 0.300E+02   -.264E+00 0.126E-02 -.408E+00   0.378E-01 0.235E-03 -.587E-02
   -.215E+02 0.423E+02 0.246E+01   0.214E+02 -.422E+02 -.249E+01   0.199E+00 0.734E-01 0.105E+00   0.292E-01 0.512E-02 -.835E-03
   -.209E+02 -.435E+02 0.291E+01   0.209E+02 0.434E+02 -.295E+01   0.188E+00 -.146E+00 0.967E-01   0.260E-01 -.716E-02 -.603E-03
   -.133E+01 -.186E+03 -.887E+02   0.125E+01 0.185E+03 0.901E+02   -.366E-01 -.784E+00 0.246E+01   0.162E-02 0.174E-01 0.884E-02
   0.126E+01 0.185E+03 -.892E+02   -.118E+01 -.185E+03 0.906E+02   0.343E-01 0.784E+00 0.243E+01   -.168E-02 -.179E-01 0.902E-02
   -.681E-02 0.368E-01 -.648E+01   0.576E-02 -.412E-01 0.715E+01   -.352E-03 0.153E-02 0.528E+00   0.412E-05 0.546E-03 0.181E-01
   0.425E+02 -.393E+02 -.448E+02   -.424E+02 0.393E+02 0.443E+02   -.251E+00 -.187E+00 -.364E+00   -.411E-01 -.378E-02 0.420E-02
   0.433E+02 0.368E+02 -.462E+02   -.433E+02 -.368E+02 0.457E+02   -.184E+00 0.127E+00 -.411E+00   -.388E-01 0.138E-02 0.355E-02
   0.989E+01 -.993E+00 -.141E+02   -.991E+01 0.947E+00 0.139E+02   -.549E-01 -.214E-01 -.898E-01   -.243E-01 0.290E-02 0.878E-02
   -.434E+02 -.367E+02 -.461E+02   0.434E+02 0.367E+02 0.456E+02   0.180E+00 -.121E+00 -.406E+00   0.388E-01 -.175E-02 0.343E-02
   -.424E+02 0.393E+02 -.447E+02   0.424E+02 -.392E+02 0.443E+02   0.251E+00 0.187E+00 -.363E+00   0.412E-01 0.314E-02 0.440E-02
   -.992E+01 0.105E+01 -.141E+02   0.995E+01 -.100E+01 0.139E+02   0.547E-01 0.243E-01 -.918E-01   0.243E-01 -.190E-02 0.881E-02
   0.256E+02 -.490E+02 0.115E+02   -.260E+02 0.487E+02 -.112E+02   -.522E+00 -.392E+00 0.283E+00   -.286E-01 0.398E-02 0.114E-01
   0.246E+02 0.482E+02 0.120E+02   -.249E+02 -.479E+02 -.117E+02   -.549E+00 0.374E+00 0.293E+00   -.309E-01 -.662E-02 0.106E-01
   0.161E+01 -.289E-01 0.717E+01   -.164E+01 -.185E-01 -.711E+01   -.247E+00 0.783E-02 0.818E-02   -.218E-01 0.242E-02 -.261E-03
   -.136E+00 -.189E+02 0.667E+01   0.185E+00 0.188E+02 -.649E+01   -.451E-01 -.244E+00 0.111E+00   -.194E-02 -.581E-02 0.320E-02
   0.942E-01 0.189E+02 0.661E+01   -.141E+00 -.188E+02 -.643E+01   0.458E-01 0.240E+00 0.108E+00   0.196E-02 0.532E-02 0.313E-02
   -.199E-02 0.225E-01 0.215E+01   0.324E-02 -.257E-01 -.200E+01   -.448E-04 0.388E-03 0.234E-01   -.178E-05 0.522E-03 -.394E-03
   -.246E+02 -.482E+02 0.119E+02   0.249E+02 0.479E+02 -.115E+02   0.549E+00 -.374E+00 0.292E+00   0.308E-01 0.619E-02 0.106E-01
   -.256E+02 0.490E+02 0.115E+02   0.259E+02 -.487E+02 -.112E+02   0.517E+00 0.393E+00 0.280E+00   0.287E-01 -.442E-02 0.113E-01
   -.153E+01 0.109E-01 0.715E+01   0.156E+01 0.335E-01 -.709E+01   0.258E+00 -.958E-02 0.825E-02   0.218E-01 -.148E-02 -.323E-03
   0.139E+03 0.278E+00 0.212E+03   -.138E+03 -.230E+00 -.211E+03   0.559E+00 -.195E-03 0.106E+01   -.371E-01 -.879E-03 -.948E-02
   0.311E+02 0.558E+02 0.236E+02   -.312E+02 -.559E+02 -.237E+02   -.723E-01 -.582E-01 -.201E+00   -.270E-01 0.121E-02 -.704E-02
   0.326E+02 -.550E+02 0.242E+02   -.327E+02 0.550E+02 -.242E+02   -.232E-01 0.491E-01 -.237E+00   -.249E-01 0.866E-03 -.834E-02
   -.176E-01 -.195E-01 0.474E+02   0.156E-01 0.218E-01 -.472E+02   0.302E-02 -.436E-02 0.788E+00   0.696E-04 -.463E-03 -.482E-02
   -.989E+00 0.226E+02 0.103E+02   0.946E+00 -.227E+02 -.103E+02   -.258E-01 0.353E-01 -.103E+00   0.225E-02 0.105E-01 -.782E-02
   0.100E+01 -.226E+02 0.103E+02   -.959E+00 0.227E+02 -.103E+02   0.259E-01 -.351E-01 -.103E+00   -.219E-02 -.100E-01 -.781E-02
   -.139E+03 -.296E+00 0.212E+03   0.138E+03 0.250E+00 -.211E+03   -.564E+00 -.167E-02 0.107E+01   0.370E-01 -.994E-04 -.948E-02
   -.326E+02 0.549E+02 0.242E+02   0.326E+02 -.550E+02 -.242E+02   0.228E-01 -.511E-01 -.240E+00   0.250E-01 -.434E-03 -.829E-02
   -.312E+02 -.558E+02 0.237E+02   0.313E+02 0.559E+02 -.237E+02   0.719E-01 0.590E-01 -.201E+00   0.268E-01 -.746E-03 -.701E-02
   -.274E-01 0.113E-01 -.112E+03   0.314E-01 -.114E-01 0.114E+03   -.337E-02 0.829E-03 -.119E+01   -.559E-04 -.186E-03 -.129E-01
   0.133E+01 0.357E+02 0.809E+02   -.146E+01 -.353E+02 -.881E+02   0.115E+00 -.477E+00 0.629E+01   -.172E-02 -.971E-02 0.835E-02
   -.136E+01 -.358E+02 0.810E+02   0.149E+01 0.354E+02 -.882E+02   -.117E+00 0.475E+00 0.630E+01   0.170E-02 0.994E-02 0.826E-02
   0.352E+02 0.737E+00 0.870E+02   -.347E+02 -.820E+00 -.956E+02   -.479E+00 0.518E-01 0.748E+01   -.305E-01 -.826E-03 0.477E-02
   0.539E+01 0.134E+02 0.866E+02   -.493E+01 -.132E+02 -.935E+02   -.372E+00 -.197E+00 0.599E+01   -.171E-01 0.688E-03 0.270E-02
   0.475E+01 -.108E+02 0.870E+02   -.421E+01 0.104E+02 -.939E+02   -.459E+00 0.379E+00 0.599E+01   -.178E-01 -.811E-03 0.218E-02
   -.353E+02 -.741E+00 0.870E+02   0.347E+02 0.826E+00 -.955E+02   0.473E+00 -.545E-01 0.748E+01   0.305E-01 0.412E-03 0.476E-02
   -.475E+01 0.108E+02 0.870E+02   0.420E+01 -.103E+02 -.939E+02   0.459E+00 -.384E+00 0.599E+01   0.178E-01 0.992E-03 0.228E-02
   -.542E+01 -.136E+02 0.866E+02   0.497E+01 0.133E+02 -.935E+02   0.368E+00 0.189E+00 0.600E+01   0.171E-01 -.453E-03 0.265E-02
   0.139E+01 -.304E+03 -.210E+03   -.171E+01 0.322E+03 0.226E+03   0.301E+00 -.155E+02 -.138E+02   0.114E-02 0.938E-02 0.189E-02
   -.142E+01 0.304E+03 -.209E+03   0.174E+01 -.322E+03 0.225E+03   -.301E+00 0.155E+02 -.138E+02   -.112E-02 -.968E-02 0.195E-02
   0.107E-01 0.225E-01 -.123E+03   -.118E-01 -.278E-01 0.132E+03   0.109E-02 0.643E-02 -.739E+01   -.480E-05 0.216E-03 -.614E-02
   0.526E+02 -.210E+02 -.105E+03   -.535E+02 0.204E+02 0.112E+03   0.702E+00 0.589E+00 -.602E+01   -.136E-01 -.643E-03 -.577E-03
   0.516E+02 0.190E+02 -.104E+03   -.525E+02 -.182E+02 0.111E+03   0.655E+00 -.758E+00 -.600E+01   -.130E-01 0.253E-03 -.173E-02
   0.566E+01 -.111E+01 -.993E+02   -.553E+01 0.123E+01 0.106E+03   -.122E+00 -.105E+00 -.601E+01   -.113E-01 0.746E-03 -.287E-03
   -.517E+02 -.190E+02 -.104E+03   0.525E+02 0.182E+02 0.111E+03   -.660E+00 0.760E+00 -.600E+01   0.130E-01 -.412E-03 -.172E-02
   -.526E+02 0.210E+02 -.105E+03   0.535E+02 -.204E+02 0.112E+03   -.706E+00 -.590E+00 -.602E+01   0.135E-01 0.402E-03 -.596E-03
   -.567E+01 0.115E+01 -.993E+02   0.554E+01 -.128E+01 0.106E+03   0.122E+00 0.110E+00 -.601E+01   0.113E-01 -.301E-03 -.264E-03
   0.599E-01 -.869E-02 0.150E+03   -.662E-01 0.872E-02 -.152E+03   0.407E-02 0.144E-03 0.205E+01   0.305E-05 -.236E-03 0.108E-01
   0.710E+00 0.421E+02 -.766E+02   -.767E+00 -.420E+02 0.838E+02   0.336E-01 -.108E+00 -.633E+01   -.901E-03 -.251E-02 -.396E-02
   -.692E+00 -.421E+02 -.766E+02   0.746E+00 0.419E+02 0.838E+02   -.316E-01 0.109E+00 -.634E+01   0.869E-03 0.273E-02 -.394E-02
   0.369E+02 0.645E+00 -.522E+02   -.358E+02 -.688E+00 0.563E+02   -.103E+01 0.347E-01 -.363E+01   -.148E-01 -.216E-02 -.127E-02
   0.163E+02 0.170E+02 -.948E+02   -.166E+02 -.172E+02 0.102E+03   0.247E+00 0.144E+00 -.663E+01   -.130E-01 0.333E-02 -.485E-02
   0.146E+02 -.163E+02 -.954E+02   -.148E+02 0.164E+02 0.103E+03   0.870E-01 -.455E-01 -.667E+01   -.132E-01 -.263E-02 -.430E-02
   -.369E+02 -.657E+00 -.521E+02   0.358E+02 0.703E+00 0.562E+02   0.104E+01 -.364E-01 -.363E+01   0.147E-01 0.163E-02 -.127E-02
   -.147E+02 0.163E+02 -.954E+02   0.148E+02 -.164E+02 0.103E+03   -.876E-01 0.472E-01 -.668E+01   0.132E-01 0.288E-02 -.434E-02
   -.163E+02 -.170E+02 -.947E+02   0.166E+02 0.172E+02 0.102E+03   -.244E+00 -.144E+00 -.663E+01   0.130E-01 -.308E-02 -.481E-02
   0.258E+03 0.248E+00 0.114E+03   -.276E+03 -.263E+00 -.126E+03   0.156E+02 0.271E-03 0.105E+02   -.266E-01 -.938E-02 -.318E-02
   0.303E+02 0.363E+02 0.102E+03   -.312E+02 -.360E+02 -.110E+03   0.691E+00 -.269E+00 0.662E+01   -.140E-01 -.340E-02 -.631E-02
   0.302E+02 -.380E+02 0.102E+03   -.310E+02 0.377E+02 -.110E+03   0.679E+00 0.206E+00 0.664E+01   -.129E-01 0.350E-02 -.687E-02
   0.275E-01 0.485E-02 0.730E+02   -.332E-01 -.585E-02 -.767E+02   0.579E-02 0.121E-02 0.330E+01   0.570E-04 -.198E-03 0.777E-02
   -.725E-01 0.190E+02 0.105E+03   0.966E-01 -.194E+02 -.113E+03   -.199E-01 0.266E+00 0.665E+01   0.546E-03 0.825E-02 -.649E-03
   0.548E-01 -.191E+02 0.105E+03   -.784E-01 0.194E+02 -.113E+03   0.198E-01 -.268E+00 0.665E+01   -.509E-03 -.804E-02 -.663E-03
   -.258E+03 -.286E+00 0.114E+03   0.276E+03 0.297E+00 -.126E+03   -.156E+02 0.379E-02 0.105E+02   0.265E-01 0.943E-02 -.306E-02
   -.302E+02 0.380E+02 0.102E+03   0.310E+02 -.377E+02 -.110E+03   -.681E+00 -.208E+00 0.664E+01   0.129E-01 -.326E-02 -.680E-02
   -.303E+02 -.364E+02 0.102E+03   0.311E+02 0.360E+02 -.110E+03   -.690E+00 0.265E+00 0.662E+01   0.139E-01 0.362E-02 -.635E-02
   0.320E+02 -.372E+02 0.140E+03   -.320E+02 0.372E+02 -.147E+03   0.109E+00 -.400E-01 0.593E+01   -.201E-01 0.166E-02 -.413E-02
   0.311E+02 0.359E+02 0.140E+03   -.310E+02 -.359E+02 -.147E+03   0.287E-01 -.444E-01 0.599E+01   -.217E-01 -.226E-02 -.379E-02
   0.565E+01 0.200E+00 0.110E+03   -.549E+01 -.207E+00 -.117E+03   -.120E+00 0.350E-02 0.619E+01   -.126E-01 0.750E-03 -.702E-02
   -.778E+00 -.769E+01 0.111E+03   0.876E+00 0.746E+01 -.118E+03   -.955E-01 0.190E+00 0.642E+01   -.126E-02 -.174E-02 -.218E-02
   0.787E+00 0.772E+01 0.111E+03   -.886E+00 -.750E+01 -.118E+03   0.966E-01 -.190E+00 0.642E+01   0.130E-02 0.151E-02 -.218E-02
   0.249E-02 -.292E-01 0.103E+03   -.323E-02 0.307E-01 -.110E+03   0.721E-03 -.203E-03 0.622E+01   0.118E-04 0.230E-03 -.396E-02
   -.311E+02 -.360E+02 0.140E+03   0.311E+02 0.359E+02 -.147E+03   -.296E-01 0.421E-01 0.599E+01   0.216E-01 0.210E-02 -.382E-02
   -.320E+02 0.373E+02 0.140E+03   0.321E+02 -.373E+02 -.147E+03   -.111E+00 0.422E-01 0.594E+01   0.201E-01 -.191E-02 -.409E-02
   -.564E+01 -.229E+00 0.110E+03   0.547E+01 0.239E+00 -.117E+03   0.121E+00 -.448E-02 0.619E+01   0.126E-01 -.335E-03 -.705E-02
   0.210E+02 -.124E+00 -.104E+03   -.210E+02 0.952E-01 0.113E+03   0.255E-01 0.325E-01 -.818E+01   -.195E-01 -.149E-03 0.680E-02
   0.348E+01 0.120E+02 -.859E+02   -.299E+01 -.112E+02 0.925E+02   -.434E+00 -.699E+00 -.578E+01   -.123E-01 -.415E-02 -.280E-02
   0.379E+01 -.109E+02 -.853E+02   -.334E+01 0.999E+01 0.918E+02   -.401E+00 0.762E+00 -.569E+01   -.112E-01 0.433E-02 -.237E-02
   -.829E-02 0.458E-01 -.110E+03   0.955E-02 -.476E-01 0.119E+03   -.123E-02 -.124E-03 -.791E+01   0.137E-04 -.242E-03 -.159E-02
   0.167E+00 0.356E+01 -.937E+02   -.205E+00 -.306E+01 0.101E+03   0.387E-01 -.376E+00 -.597E+01   0.916E-03 0.287E-02 -.278E-02
   -.176E+00 -.361E+01 -.937E+02   0.214E+00 0.311E+01 0.101E+03   -.402E-01 0.376E+00 -.597E+01   -.910E-03 -.264E-02 -.272E-02
   -.210E+02 0.212E+00 -.104E+03   0.210E+02 -.187E+00 0.113E+03   -.264E-01 -.294E-01 -.819E+01   0.195E-01 -.274E-03 0.681E-02
   -.377E+01 0.108E+02 -.853E+02   0.331E+01 -.991E+01 0.918E+02   0.403E+00 -.765E+00 -.569E+01   0.112E-01 -.416E-02 -.242E-02
   -.346E+01 -.120E+02 -.860E+02   0.297E+01 0.112E+02 0.926E+02   0.437E+00 0.704E+00 -.578E+01   0.123E-01 0.439E-02 -.277E-02
   0.434E+02 -.427E+02 -.135E+03   -.448E+02 0.432E+02 0.142E+03   0.113E+01 -.515E+00 -.617E+01   -.162E-01 0.947E-02 0.646E-02
   0.410E+02 0.416E+02 -.135E+03   -.422E+02 -.420E+02 0.142E+03   0.944E+00 0.447E+00 -.624E+01   -.168E-01 -.113E-01 0.639E-02
   0.626E+01 0.835E+00 -.107E+03   -.664E+01 -.918E+00 0.115E+03   0.369E+00 0.778E-01 -.626E+01   -.101E-01 0.161E-02 0.772E-02
   0.106E+00 -.102E+02 -.117E+03   -.155E+00 0.106E+02 0.125E+03   0.461E-01 -.436E+00 -.713E+01   -.217E-03 -.290E-02 0.557E-03
   -.121E+00 0.102E+02 -.117E+03   0.167E+00 -.106E+02 0.125E+03   -.415E-01 0.435E+00 -.713E+01   0.280E-03 0.262E-02 0.568E-03
   0.358E-02 0.231E-01 -.105E+03   -.410E-02 -.263E-01 0.113E+03   0.188E-03 0.285E-02 -.641E+01   0.190E-05 0.282E-03 0.407E-02
   -.410E+02 -.416E+02 -.135E+03   0.421E+02 0.420E+02 0.142E+03   -.938E+00 -.448E+00 -.623E+01   0.167E-01 0.111E-01 0.636E-02
   -.432E+02 0.427E+02 -.135E+03   0.445E+02 -.432E+02 0.142E+03   -.112E+01 0.514E+00 -.617E+01   0.162E-01 -.977E-02 0.651E-02
   -.622E+01 -.827E+00 -.107E+03   0.660E+01 0.906E+00 0.115E+03   -.366E+00 -.745E-01 -.626E+01   0.100E-01 -.102E-02 0.773E-02
   0.853E-01 -.382E+02 0.599E+02   -.544E-01 0.393E+02 -.635E+02   -.379E-01 -.990E+00 0.311E+01   0.182E-05 0.447E-02 0.124E-01
   -.643E-01 0.382E+02 0.602E+02   0.316E-01 -.393E+02 -.637E+02   0.383E-01 0.989E+00 0.313E+01   -.781E-04 -.470E-02 0.124E-01
   -.777E-01 -.113E-01 0.934E+02   0.857E-01 0.105E-01 -.997E+02   -.651E-02 0.592E-03 0.556E+01   -.415E-05 0.265E-03 0.619E-02
   0.198E+02 -.190E+02 0.108E+03   -.205E+02 0.197E+02 -.117E+03   0.637E+00 -.654E+00 0.735E+01   -.154E-01 -.419E-02 0.239E-02
   0.206E+02 0.186E+02 0.109E+03   -.213E+02 -.192E+02 -.118E+03   0.672E+00 0.608E+00 0.749E+01   -.157E-01 0.277E-02 0.277E-02
   0.778E+01 0.107E+00 0.102E+03   -.822E+01 -.136E+00 -.109E+03   0.459E+00 0.308E-01 0.650E+01   -.998E-02 0.118E-02 0.310E-02
   -.206E+02 -.186E+02 0.109E+03   0.213E+02 0.192E+02 -.118E+03   -.675E+00 -.609E+00 0.749E+01   0.157E-01 -.301E-02 0.275E-02
   -.197E+02 0.190E+02 0.108E+03   0.204E+02 -.197E+02 -.117E+03   -.627E+00 0.652E+00 0.734E+01   0.155E-01 0.389E-02 0.243E-02
   -.787E+01 -.872E-01 0.102E+03   0.832E+01 0.112E+00 -.109E+03   -.469E+00 -.271E-01 0.650E+01   0.997E-02 -.640E-03 0.308E-02
 -----------------------------------------------------------------------------------------------
   -.208E-01 -.259E-02 0.154E+02   0.291E-12 0.217E-12 0.118E-11   0.357E-02 -.651E-03 -.288E+01   -.183E-03 0.101E-02 0.419E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00159      5.63033      2.39100         0.040159      0.194685      0.053071
     -0.00157      9.46476      2.39104        -0.043466     -0.202862      0.057870
      3.82799      1.88876      2.34211         0.274696      0.067579      0.005806
      3.76780      5.66932      2.40268         0.105347     -0.007780     -0.023674
      3.76289      9.43495      2.40322         0.147520     -0.069103     -0.018119
      7.49332      1.88513      2.34207        -0.269406     -0.069661      0.008381
      7.55853      5.66024      2.40326        -0.146554      0.071005     -0.019866
      7.55363      9.42582      2.40267        -0.105106      0.009234     -0.024782
     -0.00169     -0.06351      0.12542        -0.040941     -0.347865     -0.161422
      0.00140      3.83731      0.12434         0.043282      0.353487     -0.145572
      0.00003      7.54768      0.01217        -0.001132     -0.004161     -0.118074
      3.75401     -0.01295     -0.01890         0.150965      0.110543     -0.070673
      3.75935      3.78740     -0.02231         0.131343     -0.083734     -0.046999
      3.77221      7.54829     -0.00246        -0.026749     -0.014002     -0.124746
      7.56184     -0.01342     -0.02225        -0.126846      0.083747     -0.045916
      7.56745      3.78673     -0.01882        -0.156034     -0.105676     -0.074615
      7.54921      7.54713     -0.00250         0.028023      0.011156     -0.126846
      1.84943     -0.02813      7.20776         0.072554      0.073320     -0.152160
      1.84748      3.80004      7.20707         0.118375     -0.021856     -0.147557
      1.87242      7.54912      7.18290         0.110546     -0.028975      0.049921
      5.65759     -0.01806      7.19987         0.025712      0.060580      0.032961
      5.66368      3.79183      7.19980        -0.021031     -0.060285      0.033007
      5.66079      7.54767      7.18367         0.000042     -0.002645      0.107031
      9.47408     -0.02640      7.20698        -0.118166      0.025077     -0.141169
      9.47182      3.80203      7.20761        -0.076832     -0.072806     -0.154557
      9.44932      7.54610      7.18291        -0.107412      0.026211      0.050979
      1.95712      1.88677      4.84538         0.338471      0.025481      0.171246
      1.88711      5.66185      4.78108        -0.041695     -0.037668      0.130101
      1.88578      9.43619      4.77952        -0.056166     -0.005701      0.120692
      5.66077      1.88685      4.84611         0.001618     -0.000764     -0.143255
      5.66068      5.66403      4.78602        -0.008220     -0.112578      0.018912
      5.66077      9.43128      4.78604         0.006825      0.110111      0.017356
      9.36419      1.88701      4.84569        -0.336845     -0.025000      0.171646
      9.43571      5.65906      4.77947         0.053861      0.005463      0.116892
      9.43416      9.43344      4.78119         0.045696      0.035257      0.126542
      0.00007      1.88693      0.22974         0.000020      0.000806     -0.131882
     -0.00458      5.70486      0.36893        -0.000174     -0.140742      0.074153
      0.00461      9.39028      0.36895         0.000507      0.144903      0.077108
      3.80300      1.88942      0.39354        -0.018743     -0.025408      0.043792
      3.78274      5.65953      0.41828         0.016113      0.032613      0.021070
      3.78189      9.43929      0.41979         0.003888     -0.042351      0.003375
      7.51854      1.88443      0.39349         0.017867      0.024729      0.044659
      7.53956      5.65597      0.41973        -0.003714      0.041508      0.004264
      7.53870      9.43567      0.41829        -0.016642     -0.030308      0.021202
     -0.01484     -0.07561      1.92137         0.032949      0.155149      0.036925
      0.01479      3.84952      1.92110        -0.032990     -0.155285      0.030253
     -0.00001      7.54758      1.96475         0.000129      0.002502     -0.085677
      3.72642      0.01107      1.99464        -0.117924      0.049202      0.005608
      3.73173      3.76630      1.99653        -0.121241     -0.059550     -0.017112
      3.77336      7.54986      1.98534        -0.024339      0.008872      0.009240
      7.58974      0.00747      1.99656         0.120376      0.061154     -0.018097
      7.59507      3.76279      1.99461         0.117298     -0.050836      0.005672
      7.54806      7.54535      1.98532         0.024265     -0.007537      0.010205
      0.00002      1.88689      4.55383        -0.001760     -0.000001      0.100725
      0.00224      5.65848      4.38611        -0.019783     -0.002165     -0.034649
     -0.00226      9.43673      4.38613         0.019571      0.002279     -0.035533
      3.78550      1.88456      4.37051        -0.047192     -0.005123      0.001167
      3.78263      5.66286      4.38263        -0.055711      0.035237     -0.045394
      3.77974      9.43331      4.38103        -0.066572     -0.020479     -0.036464
      7.53608      1.88927      4.37058         0.045570      0.005066      0.000450
      7.54168      5.66188      4.38103         0.067634      0.020726     -0.036915
      7.53881      9.43239      4.38265         0.055015     -0.035287     -0.045211
      1.88365      1.89429      2.74959        -0.131878     -0.029724      0.116633
      1.89890      5.66904      2.81783        -0.037923      0.033073     -0.032843
      1.89340      9.43436      2.81661        -0.008544     -0.030912     -0.034101
      5.66074      1.88688      2.80281         0.001068      0.000228      0.048934
      5.66263      5.64594      2.80467         0.001567     -0.038540     -0.013607
      5.65877      9.44934      2.80466        -0.001192      0.038284     -0.012799
      9.43806      1.87947      2.74948         0.127679      0.029690      0.118672
      9.42802      5.66093      2.81656         0.007379      0.031099     -0.032710
      9.42257      9.42630      2.81781         0.037933     -0.033417     -0.032717
      1.90343     -0.00240      5.19185         0.033104      0.001483     -0.042998
      1.90627      3.77571      5.19159         0.026000      0.005005     -0.036082
      1.89201      7.54939      5.21050         0.015144     -0.003229     -0.090315
      5.66277     -0.00133      5.20781        -0.012943     -0.009406      0.006890
      5.65865      3.77519      5.20785         0.013105      0.007594      0.005698
      5.66072      7.54760      5.20270         0.000085      0.001672      0.014876
      9.41515     -0.00194      5.19155        -0.025952     -0.005060     -0.035461
      9.41803      3.77629      5.19183        -0.033344     -0.002240     -0.042292
      9.42944      7.54581      5.21051        -0.015151      0.004300     -0.090433
      1.88026      1.88630      6.76308        -0.012763      0.008789     -0.087103
      1.88528      5.65847      6.77884        -0.020027     -0.017961     -0.029103
      1.88468      9.43870      6.77839        -0.015364      0.003819     -0.017033
      5.66073      1.88696      6.77650        -0.000148     -0.002246     -0.002445
      5.66106      5.65813      6.77585         0.007772      0.075945      0.017297
      5.66038      9.43707      6.77585        -0.008292     -0.073739      0.017053
      9.44115      1.88756      6.76309         0.012786     -0.009666     -0.086634
      9.43678      5.65652      6.77838         0.015604     -0.003133     -0.016669
      9.43614      9.43672      6.77880         0.020040      0.018756     -0.028960
      1.88584     -0.01872      9.16476        -0.089680     -0.065136      0.109787
      1.88643      3.79516      9.16273        -0.084164      0.064817      0.102687
      1.89387      7.54559      9.15695         0.029869      0.007912      0.047008
      5.65861     -0.00327      9.16947         0.004330     -0.103756      0.022190
      5.66277      3.77711      9.16946        -0.002241      0.103413      0.022435
      5.66071      7.54762      9.16592        -0.000332      0.000401      0.005588
      9.43505     -0.02134      9.16280         0.082545     -0.065019      0.103595
      9.43563      3.79257      9.16465         0.087671      0.064611      0.108632
      9.42761      7.54966      9.15694        -0.029415     -0.007392      0.046917
      0.00069      0.02122      7.57048        -0.013109      0.012903      0.024123
     -0.00068      3.75261      7.57047         0.011596     -0.013084      0.025088
      0.00001      7.54762      7.56903         0.000482      0.000166      0.063980
      3.76868      0.00987      7.60115         0.004042     -0.021976      0.030969
      3.77118      3.76476      7.60070         0.001998      0.017124      0.041749
      3.77397      7.54796      7.59561         0.074359      0.007451      0.026704
      7.55028      0.00907      7.60066        -0.003644     -0.017259      0.043220
      7.55273      3.76399      7.60109        -0.002214      0.021647      0.031912
      7.54751      7.54727      7.59563        -0.074693     -0.006782      0.026324
 -----------------------------------------------------------------------------------
    total drift:                                0.001965     -0.004086     -0.298954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.94942801 eV

  energy  without entropy=    -1172.94942801  energy(sigma->0) =    -1172.94942801
 
 d Force = 0.1188063E-01[-0.148E-01, 0.385E-01]  d Energy = 0.1135487E-01 0.526E-03
 d Force =-0.1924207E+02[-0.200E+02,-0.185E+02]  d Ewald  =-0.1924336E+02 0.129E-02


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


    POTLOK:  cpu time    2.7531: real time    2.7635


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




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


    WAVPRE:  cpu time    0.0373: real time    0.0583
    FEWALD:  cpu time    0.0029: real time    0.0030

 real space projection operators:
  total allocation   :      26241.97 KBytes
  max/ min on nodes  :       2193.14       2173.30

    ORTHCH:  cpu time    0.3231: real time    0.3267
     LOOP+:  cpu time  621.9932: real time  630.0606


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


    POTLOK:  cpu time    0.3197: real time    0.3257
    SETDIJ:  cpu time    2.4341: real time    2.4456
     EDDAV:  cpu time   58.0525: real time   58.5222
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1178: real time    0.1201
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.9264: real time   61.4158

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1230691E+00  (-0.5939822E+00)
 number of electron     851.9999711 magnetization       3.9999993
 augmentation part      163.9601239 magnetization       0.8751527

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.85396873
  -exchange      EXHF   =      2657.60425992
  -V(xc)+E(xc)   XCENC  =      3212.46392737
  PAW double counting   =    103419.03981178  -102467.12608152
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.30108717
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.82636260 eV

  energy without entropy =    -1172.82636260  energy(sigma->0) =    -1172.82636260
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3173: real time    0.3210
    SETDIJ:  cpu time    2.4164: real time    2.4416
     EDDAV:  cpu time   58.6832: real time   59.4710
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1198: real time    0.1198
    MIXING:  cpu time    0.0020: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time   61.5395: real time   62.3563

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) :-0.1350208E+00  (-0.6631864E-01)
 number of electron     851.9999713 magnetization       3.9999996
 augmentation part      163.9596649 magnetization       0.8752751

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.50994769
  -exchange      EXHF   =      2657.61638910
  -V(xc)+E(xc)   XCENC  =      3212.45998978
  PAW double counting   =    103425.49284579  -102473.54847445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.81896165
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.96138337 eV

  energy without entropy =    -1172.96138337  energy(sigma->0) =    -1172.96138337
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3178: real time    0.3186
    SETDIJ:  cpu time    2.4489: real time    2.4495
     EDDAV:  cpu time   58.8626: real time   59.6433
       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   61.7536: real time   62.5355

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.9651884E-02  (-0.6542307E-02)
 number of electron     851.9999714 magnetization       3.9999994
 augmentation part      163.9583946 magnetization       0.8744721

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.57652046
  -exchange      EXHF   =      2657.67140029
  -V(xc)+E(xc)   XCENC  =      3212.46787090
  PAW double counting   =    103430.54871009  -102478.58078460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.84848724
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97103525 eV

  energy without entropy =    -1172.97103525  energy(sigma->0) =    -1172.97103525
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3237: real time    0.3241
    SETDIJ:  cpu time    2.4556: real time    2.4603
     EDDAV:  cpu time   59.3385: real time   59.6535
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1216
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.2399: real time   62.5621

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.5905307E-03  (-0.3750596E-03)
 number of electron     851.9999714 magnetization       3.9999995
 augmentation part      163.9575017 magnetization       0.8742228

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.64313187
  -exchange      EXHF   =      2657.68061164
  -V(xc)+E(xc)   XCENC  =      3212.47338612
  PAW double counting   =    103433.21855371  -102481.22914074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.81749934
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97044472 eV

  energy without entropy =    -1172.97044472  energy(sigma->0) =    -1172.97044472
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3236
    SETDIJ:  cpu time    2.4668: real time    2.4887
     EDDAV:  cpu time   58.7286: real time   59.5099
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1341: real time    0.1363
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   61.6521: real time   62.4611

 eigenvalue-minimisations  :  2848
 total energy-change (2. order) : 0.1483552E-03  (-0.8462915E-04)
 number of electron     851.9999714 magnetization       3.9999994
 augmentation part      163.9570086 magnetization       0.8740173

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.66427303
  -exchange      EXHF   =      2657.67618045
  -V(xc)+E(xc)   XCENC  =      3212.47567945
  PAW double counting   =    103434.79147391  -102482.78210836
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.81402454
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97029637 eV

  energy without entropy =    -1172.97029637  energy(sigma->0) =    -1172.97029637
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3197: real time    0.3214
    SETDIJ:  cpu time    2.4344: real time    2.4409
     EDDAV:  cpu time   59.7816: real time   60.4986
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1254: real time    0.1275
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.6636: real time   63.3910

 eigenvalue-minimisations  :  2840
 total energy-change (2. order) :-0.9755633E-05  (-0.2379345E-04)
 number of electron     851.9999715 magnetization       3.9999995
 augmentation part      163.9570752 magnetization       0.8739212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.66362689
  -exchange      EXHF   =      2657.67409380
  -V(xc)+E(xc)   XCENC  =      3212.47634670
  PAW double counting   =    103435.89228638  -102483.86745657
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.82872530
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97030612 eV

  energy without entropy =    -1172.97030612  energy(sigma->0) =    -1172.97030612
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     16(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3232
    SETDIJ:  cpu time    2.4714: real time    2.4941
     EDDAV:  cpu time   58.9521: real time   59.6633
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   61.7434: real time   62.4816

 eigenvalue-minimisations  :  2416
 total energy-change (2. order) :-0.1614404E-05  (-0.6409839E-05)
 number of electron     851.9999715 magnetization       3.9999995
 augmentation part      163.9570752 magnetization       0.8739212

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57887.47034712
  -Hartree energ DENC   =    -26092.66008509
  -exchange      EXHF   =      2657.67388588
  -V(xc)+E(xc)   XCENC  =      3212.47664437
  PAW double counting   =    103436.61928561  -102484.58503392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13545.84178035
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97030774 eV

  energy without entropy =    -1172.97030774  energy(sigma->0) =    -1172.97030774
  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 -72.2338       2 -72.2351       3 -72.4032       4 -72.5240       5 -72.5320
       6 -72.4036       7 -72.5319       8 -72.5244       9 -72.1201      10 -72.1208
      11 -72.2850      12 -72.5130      13 -72.5126      14 -72.5200      15 -72.5131
      16 -72.5133      17 -72.5199      18 -72.4964      19 -72.5002      20 -72.4758
      21 -72.5076      22 -72.5071      23 -72.4993      24 -72.5006      25 -72.4969
      26 -72.4756      27 -72.5592      28 -72.5119      29 -72.5154      30 -72.5621
      31 -72.5055      32 -72.5061      33 -72.5589      34 -72.5153      35 -72.5122
      36 -65.1046      37 -64.1846      38 -64.1858      39 -64.2148      40 -64.2060
      41 -64.2139      42 -64.2161      43 -64.2130      44 -64.2063      45 -63.9418
      46 -63.9396      47 -63.8455      48 -64.2602      49 -64.2345      50 -64.2097
      51 -64.2343      52 -64.2607      53 -64.2099      54 -65.2728      55 -64.1433
      56 -64.1432      57 -64.3023      58 -64.1864      59 -64.1947      60 -64.3030
      61 -64.1945      62 -64.1871      63 -65.0808      64 -64.2045      65 -64.2236
      66 -64.3141      67 -64.1836      68 -64.1838      69 -65.0786      70 -64.2236
      71 -64.2050      72 -64.1715      73 -64.1663      74 -64.1669      75 -64.1760
      76 -64.1750      77 -64.1970      78 -64.1671      79 -64.1720      80 -64.1668
      81 -64.3505      82 -64.2210      83 -64.2297      84 -64.2587      85 -64.2160
      86 -64.2166      87 -64.3516      88 -64.2301      89 -64.2217      90 -64.2000
      91 -64.1936      92 -64.1386      93 -64.1399      94 -64.1388      95 -64.1623
      96 -64.1931      97 -64.2009      98 -64.1385      99 -64.1364     100 -64.1366
     101 -64.1343     102 -64.1873     103 -64.1716     104 -64.1251     105 -64.1709
     106 -64.1874     107 -64.1245
 
 
 
 E-fermi :   2.3908     XC(G=0):  -8.7460     alpha+bet :-12.3988

 Fermi energy:         2.3908121697

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5266      1.00000
      2     -58.5083      1.00000
      3     -58.5075      1.00000
      4     -58.5051      1.00000
      5     -58.5021      1.00000
      6     -58.4967      1.00000
      7     -58.4931      1.00000
      8     -58.4848      1.00000
      9     -58.4823      1.00000
     10     -58.4802      1.00000
     11     -58.4781      1.00000
     12     -58.4766      1.00000
     13     -58.4763      1.00000
     14     -58.4745      1.00000
     15     -58.4740      1.00000
     16     -58.4731      1.00000
     17     -58.4706      1.00000
     18     -58.4706      1.00000
     19     -58.4669      1.00000
     20     -58.4599      1.00000
     21     -58.4581      1.00000
     22     -58.4531      1.00000
     23     -58.4523      1.00000
     24     -58.4520      1.00000
     25     -58.4505      1.00000
     26     -58.4468      1.00000
     27     -58.4356      1.00000
     28     -58.4339      1.00000
     29     -58.3618      1.00000
     30     -58.3603      1.00000
     31     -58.2669      1.00000
     32     -58.2163      1.00000
     33     -58.2144      1.00000
     34     -58.1030      1.00000
     35     -58.1021      1.00000
     36     -33.3240      1.00000
     37     -33.3198      1.00000
     38     -33.3166      1.00000
     39     -33.3139      1.00000
     40     -33.3114      1.00000
     41     -33.2956      1.00000
     42     -33.2888      1.00000
     43     -33.2865      1.00000
     44     -33.2779      1.00000
     45     -33.2594      1.00000
     46     -33.2538      1.00000
     47     -33.2529      1.00000
     48     -33.2468      1.00000
     49     -33.2397      1.00000
     50     -33.2388      1.00000
     51     -33.2337      1.00000
     52     -33.2260      1.00000
     53     -33.2182      1.00000
     54     -33.2117      1.00000
     55     -33.2058      1.00000
     56     -33.2037      1.00000
     57     -33.1919      1.00000
     58     -33.1901      1.00000
     59     -33.1873      1.00000
     60     -33.1720      1.00000
     61     -33.1713      1.00000
     62     -33.1693      1.00000
     63     -33.1421      1.00000
     64     -33.1416      1.00000
     65     -33.1349      1.00000
     66     -33.1273      1.00000
     67     -33.1241      1.00000
     68     -33.1219      1.00000
     69     -33.1200      1.00000
     70     -33.1168      1.00000
     71     -33.1118      1.00000
     72     -33.1116      1.00000
     73     -33.1012      1.00000
     74     -33.1006      1.00000
     75     -33.0989      1.00000
     76     -33.0965      1.00000
     77     -33.0941      1.00000
     78     -33.0918      1.00000
     79     -33.0891      1.00000
     80     -33.0862      1.00000
     81     -33.0856      1.00000
     82     -33.0802      1.00000
     83     -33.0784      1.00000
     84     -33.0746      1.00000
     85     -33.0737      1.00000
     86     -33.0716      1.00000
     87     -33.0681      1.00000
     88     -33.0606      1.00000
     89     -33.0494      1.00000
     90     -33.0464      1.00000
     91     -33.0424      1.00000
     92     -33.0375      1.00000
     93     -33.0354      1.00000
     94     -33.0321      1.00000
     95     -33.0312      1.00000
     96     -33.0238      1.00000
     97     -33.0173      1.00000
     98     -33.0154      1.00000
     99     -33.0152      1.00000
    100     -33.0120      1.00000
    101     -32.9963      1.00000
    102     -32.9930      1.00000
    103     -32.9884      1.00000
    104     -32.9871      1.00000
    105     -32.9844      1.00000
    106     -32.9839      1.00000
    107     -32.9718      1.00000
    108     -32.9712      1.00000
    109     -32.9668      1.00000
    110     -32.9643      1.00000
    111     -32.9642      1.00000
    112     -32.9589      1.00000
    113     -32.9578      1.00000
    114     -32.9502      1.00000
    115     -32.9451      1.00000
    116     -32.9438      1.00000
    117     -32.9409      1.00000
    118     -32.9400      1.00000
    119     -32.9333      1.00000
    120     -32.9311      1.00000
    121     -32.9270      1.00000
    122     -32.9240      1.00000
    123     -32.9211      1.00000
    124     -32.9082      1.00000
    125     -32.9051      1.00000
    126     -32.8957      1.00000
    127     -32.8943      1.00000
    128     -32.8767      1.00000
    129     -32.8746      1.00000
    130     -32.8420      1.00000
    131     -32.8207      1.00000
    132     -32.8076      1.00000
    133     -32.7762      1.00000
    134     -32.7655      1.00000
    135     -32.7189      1.00000
    136     -32.7088      1.00000
    137     -32.6732      1.00000
    138     -32.6708      1.00000
    139     -32.6570      1.00000
    140     -32.6464      1.00000
    141     -17.4215      1.00000
    142     -17.1602      1.00000
    143     -17.0476      1.00000
    144     -17.0423      1.00000
    145     -16.8886      1.00000
    146     -16.8189      1.00000
    147     -16.7466      1.00000
    148     -16.7432      1.00000
    149     -16.6836      1.00000
    150     -16.6071      1.00000
    151     -16.6061      1.00000
    152     -16.5717      1.00000
    153     -16.5634      1.00000
    154     -16.3761      1.00000
    155     -16.3228      1.00000
    156     -16.3165      1.00000
    157     -16.2602      1.00000
    158     -16.2465      1.00000
    159     -16.1010      1.00000
    160     -16.0838      1.00000
    161     -16.0177      1.00000
    162     -16.0059      1.00000
    163     -15.9948      1.00000
    164     -15.9873      1.00000
    165     -15.9845      1.00000
    166     -15.9757      1.00000
    167     -15.9718      1.00000
    168     -15.9601      1.00000
    169     -15.9407      1.00000
    170     -15.9385      1.00000
    171     -15.9328      1.00000
    172     -15.9082      1.00000
    173     -15.9030      1.00000
    174     -15.8931      1.00000
    175     -15.8912      1.00000
    176     -15.8910      1.00000
    177     -15.8849      1.00000
    178     -15.8502      1.00000
    179     -15.8416      1.00000
    180     -15.8408      1.00000
    181     -15.7882      1.00000
    182     -15.7528      1.00000
    183     -15.7527      1.00000
    184     -15.7253      1.00000
    185     -15.6957      1.00000
    186     -15.6835      1.00000
    187     -15.6806      1.00000
    188     -15.6513      1.00000
    189     -15.6313      1.00000
    190     -15.6276      1.00000
    191     -15.6196      1.00000
    192     -15.6131      1.00000
    193     -15.5914      1.00000
    194     -15.5866      1.00000
    195     -15.5613      1.00000
    196     -15.5554      1.00000
    197     -15.5526      1.00000
    198     -15.5436      1.00000
    199     -15.5405      1.00000
    200     -15.5364      1.00000
    201     -15.5302      1.00000
    202     -15.5115      1.00000
    203     -15.5082      1.00000
    204     -15.4942      1.00000
    205     -15.4851      1.00000
    206     -15.4371      1.00000
    207     -15.3988      1.00000
    208     -15.3981      1.00000
    209     -15.3952      1.00000
    210     -15.3932      1.00000
    211     -15.1910      1.00000
    212     -15.0855      1.00000
    213      -3.0748      1.00000
    214      -3.0589      1.00000
    215      -3.0416      1.00000
    216      -3.0372      1.00000
    217      -3.0171      1.00000
    218      -3.0086      1.00000
    219      -2.9889      1.00000
    220      -2.9842      1.00000
    221      -2.9759      1.00000
    222      -2.9722      1.00000
    223      -2.9529      1.00000
    224      -2.9511      1.00000
    225      -2.9421      1.00000
    226      -2.9342      1.00000
    227      -2.9287      1.00000
    228      -2.9118      1.00000
    229      -2.8879      1.00000
    230      -2.8642      1.00000
    231      -2.8412      1.00000
    232      -2.8318      1.00000
    233      -2.7256      1.00000
    234      -2.7199      1.00000
    235      -2.6630      1.00000
    236      -2.6288      1.00000
    237      -2.5226      1.00000
    238      -2.4869      1.00000
    239      -2.4290      1.00000
    240      -2.3936      1.00000
    241      -2.3494      1.00000
    242      -2.2904      1.00000
    243      -2.2550      1.00000
    244      -2.2449      1.00000
    245      -2.2009      1.00000
    246      -2.0927      1.00000
    247      -2.0800      1.00000
    248      -2.0398      1.00000
    249      -2.0268      1.00000
    250      -2.0219      1.00000
    251      -2.0009      1.00000
    252      -1.9655      1.00000
    253      -1.9521      1.00000
    254      -1.9434      1.00000
    255      -1.9414      1.00000
    256      -1.9389      1.00000
    257      -1.9203      1.00000
    258      -1.9194      1.00000
    259      -1.9143      1.00000
    260      -1.9019      1.00000
    261      -1.8828      1.00000
    262      -1.8750      1.00000
    263      -1.8672      1.00000
    264      -1.8625      1.00000
    265      -1.8619      1.00000
    266      -1.8559      1.00000
    267      -1.8080      1.00000
    268      -1.8017      1.00000
    269      -1.7964      1.00000
    270      -1.7490      1.00000
    271      -1.7305      1.00000
    272      -1.6911      1.00000
    273      -1.6589      1.00000
    274      -1.6511      1.00000
    275      -1.6170      1.00000
    276      -1.5270      1.00000
    277      -1.5247      1.00000
    278      -1.4992      1.00000
    279      -1.4719      1.00000
    280      -1.4499      1.00000
    281      -1.4457      1.00000
    282      -1.4326      1.00000
    283      -1.4076      1.00000
    284      -1.3824      1.00000
    285      -1.3625      1.00000
    286      -1.3450      1.00000
    287      -1.3359      1.00000
    288      -1.3017      1.00000
    289      -1.2994      1.00000
    290      -1.2647      1.00000
    291      -1.2574      1.00000
    292      -1.2540      1.00000
    293      -1.2275      1.00000
    294      -1.2161      1.00000
    295      -1.2132      1.00000
    296      -1.2087      1.00000
    297      -1.1873      1.00000
    298      -1.1622      1.00000
    299      -1.1558      1.00000
    300      -1.1530      1.00000
    301      -1.1418      1.00000
    302      -1.1412      1.00000
    303      -1.1316      1.00000
    304      -1.1130      1.00000
    305      -1.1119      1.00000
    306      -1.1054      1.00000
    307      -1.0988      1.00000
    308      -1.0899      1.00000
    309      -1.0884      1.00000
    310      -1.0568      1.00000
    311      -1.0465      1.00000
    312      -1.0441      1.00000
    313      -1.0396      1.00000
    314      -1.0303      1.00000
    315      -1.0014      1.00000
    316      -1.0008      1.00000
    317      -0.9951      1.00000
    318      -0.9791      1.00000
    319      -0.9173      1.00000
    320      -0.8600      1.00000
    321      -0.8581      1.00000
    322      -0.8466      1.00000
    323      -0.8232      1.00000
    324      -0.7437      1.00000
    325      -0.7311      1.00000
    326      -0.7247      1.00000
    327      -0.5334      1.00000
    328      -0.5206      1.00000
    329      -0.4869      1.00000
    330      -0.3751      1.00000
    331      -0.2838      1.00000
    332      -0.2476      1.00000
    333      -0.2451      1.00000
    334      -0.2076      1.00000
    335      -0.1967      1.00000
    336      -0.1679      1.00000
    337      -0.1483      1.00000
    338      -0.1430      1.00000
    339      -0.1421      1.00000
    340      -0.1240      1.00000
    341      -0.1199      1.00000
    342      -0.1179      1.00000
    343      -0.1165      1.00000
    344      -0.0973      1.00000
    345      -0.0969      1.00000
    346      -0.0439      1.00000
    347      -0.0086      1.00000
    348       0.0003      1.00000
    349       0.0201      1.00000
    350       0.1332      1.00000
    351       0.2036      1.00000
    352       0.3016      1.00000
    353       0.3202      1.00000
    354       0.3694      1.00000
    355       0.3887      1.00000
    356       0.4104      1.00000
    357       0.4128      1.00000
    358       0.4162      1.00000
    359       0.4503      1.00000
    360       0.4587      1.00000
    361       0.4607      1.00000
    362       0.4630      1.00000
    363       0.4707      1.00000
    364       0.5113      1.00000
    365       0.5156      1.00000
    366       0.5325      1.00000
    367       0.5413      1.00000
    368       0.5691      1.00000
    369       0.6238      1.00000
    370       0.6330      1.00000
    371       0.6615      1.00000
    372       0.6915      1.00000
    373       0.7023      1.00000
    374       0.7447      1.00000
    375       0.7580      1.00000
    376       0.7844      1.00000
    377       0.8593      1.00000
    378       0.8661      1.00000
    379       0.9653      1.00000
    380       1.0072      1.00000
    381       1.0834      1.00000
    382       1.0876      1.00000
    383       1.1039      1.00000
    384       1.1205      1.00000
    385       1.1649      1.00000
    386       1.1762      1.00000
    387       1.1919      1.00000
    388       1.2246      1.00000
    389       1.2418      1.00000
    390       1.2488      1.00000
    391       1.2648      1.00000
    392       1.2663      1.00000
    393       1.2689      1.00000
    394       1.2799      1.00000
    395       1.2802      1.00000
    396       1.2950      1.00000
    397       1.3133      1.00000
    398       1.3215      1.00000
    399       1.3573      1.00000
    400       1.3692      1.00000
    401       1.3751      1.00000
    402       1.3761      1.00000
    403       1.4172      1.00000
    404       1.4309      1.00000
    405       1.4404      1.00000
    406       1.4467      1.00000
    407       1.4516      1.00000
    408       1.4543      1.00000
    409       1.4873      1.00000
    410       1.5179      1.00000
    411       1.5547      1.00000
    412       1.6309      1.00000
    413       1.6542      1.00000
    414       1.6569      1.00000
    415       1.7603      1.00000
    416       1.8478      1.00000
    417       1.8552      1.00000
    418       1.8600      1.00000
    419       1.9052      1.00000
    420       1.9112      1.00000
    421       1.9152      1.00000
    422       1.9391      1.00000
    423       2.0149      1.00000
    424       2.0158      1.00000
    425       2.0282      1.00000
    426       2.0352      1.00000
    427       2.0390      1.00000
    428       2.0404      1.00000
    429       5.9123      0.00000
    430       6.2788      0.00000
    431       6.3544      0.00000
    432       6.7227      0.00000
    433       6.8208      0.00000
    434       6.8491      0.00000
    435       6.8503      0.00000
    436       6.8908      0.00000
    437       6.9040      0.00000
    438       6.9053      0.00000
    439       6.9199      0.00000
    440       6.9350      0.00000
    441       7.0115      0.00000
    442       7.0151      0.00000
    443       7.0231      0.00000
    444       7.0368      0.00000
    445       7.0446      0.00000
    446       7.0589      0.00000
    447       7.0853      0.00000
    448       7.0895      0.00000
    449       7.1099      0.00000
    450       7.1163      0.00000
    451       7.1252      0.00000
    452       7.1301      0.00000
    453       7.1513      0.00000
    454       7.1526      0.00000
    455       7.1929      0.00000
    456       7.2110      0.00000
    457       7.2147      0.00000
    458       7.2200      0.00000
    459       7.2256      0.00000
    460       7.2563      0.00000
    461       7.2567      0.00000
    462       7.2677      0.00000
    463       7.2952      0.00000
    464       7.3233      0.00000
    465       7.3361      0.00000
    466       7.3398      0.00000
    467       7.3657      0.00000
    468       7.3852      0.00000
    469       7.4012      0.00000
    470       7.4268      0.00000
    471       7.4459      0.00000
    472       7.4461      0.00000
    473       7.4550      0.00000
    474       7.4592      0.00000
    475       7.4609      0.00000
    476       7.4700      0.00000
    477       7.4745      0.00000
    478       7.4808      0.00000
    479       7.4819      0.00000
    480       7.4971      0.00000
    481       7.5173      0.00000
    482       7.5273      0.00000
    483       7.5307      0.00000
    484       7.5311      0.00000
    485       7.5562      0.00000
    486       7.5573      0.00000
    487       7.6226      0.00000
    488       7.6401      0.00000
    489       7.6706      0.00000
    490       7.6720      0.00000
    491       7.7074      0.00000
    492       7.7327      0.00000
    493       7.7671      0.00000
    494       7.7781      0.00000
    495       7.7808      0.00000
    496       7.8171      0.00000
    497       7.8341      0.00000
    498       7.8601      0.00000
    499       7.8891      0.00000
    500       7.9180      0.00000
    501       7.9186      0.00000
    502       7.9537      0.00000
    503       7.9612      0.00000
    504       7.9705      0.00000
    505       7.9821      0.00000
    506       8.0490      0.00000
    507       8.0649      0.00000
    508       8.1420      0.00000
    509       8.1833      0.00000
    510       8.1983      0.00000
    511       8.2589      0.00000
    512       8.2607      0.00000
    513       8.3153      0.00000
    514       8.3466      0.00000
    515       8.3600      0.00000
    516       8.3675      0.00000
    517       8.3965      0.00000
    518       8.4042      0.00000
    519       8.4099      0.00000
    520       8.4153      0.00000
    521       8.4231      0.00000
    522       8.4271      0.00000
    523       8.4666      0.00000
    524       8.4863      0.00000
    525       8.5033      0.00000
    526       8.5281      0.00000
    527       8.5350      0.00000
    528       8.5859      0.00000
    529       8.6357      0.00000
    530       8.6416      0.00000
    531       8.6965      0.00000
    532       8.7382      0.00000
    533       8.7560      0.00000
    534       8.7742      0.00000
    535       8.8346      0.00000
    536       8.9134      0.00000
    537       9.0669      0.00000
    538       9.0782      0.00000
    539       9.1078      0.00000
    540       9.1291      0.00000
    541       9.1410      0.00000
    542       9.1981      0.00000
    543       9.2188      0.00000
    544       9.2501      0.00000
    545       9.2586      0.00000
    546       9.5640      0.00000
    547       9.6474      0.00000
    548       9.6931      0.00000
    549       9.7362      0.00000
    550       9.7515      0.00000
    551       9.7516      0.00000
    552       9.7576      0.00000
    553       9.8064      0.00000
    554       9.8179      0.00000
    555       9.8211      0.00000
    556       9.8407      0.00000
    557       9.8601      0.00000
    558       9.9026      0.00000
    559       9.9382      0.00000
    560       9.9668      0.00000
    561      10.0090      0.00000
    562      10.0273      0.00000
    563      10.0379      0.00000
    564      10.0427      0.00000
    565      10.0546      0.00000
    566      10.0819      0.00000
    567      10.1098      0.00000
    568      10.1426      0.00000
 Fermi energy:         2.3908121697

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5565      1.00000
      2     -58.5559      1.00000
      3     -58.5288      1.00000
      4     -58.5070      1.00000
      5     -58.5037      1.00000
      6     -58.4982      1.00000
      7     -58.4947      1.00000
      8     -58.4864      1.00000
      9     -58.4836      1.00000
     10     -58.4814      1.00000
     11     -58.4802      1.00000
     12     -58.4781      1.00000
     13     -58.4776      1.00000
     14     -58.4759      1.00000
     15     -58.4756      1.00000
     16     -58.4740      1.00000
     17     -58.4720      1.00000
     18     -58.4718      1.00000
     19     -58.4679      1.00000
     20     -58.4617      1.00000
     21     -58.4598      1.00000
     22     -58.4557      1.00000
     23     -58.4554      1.00000
     24     -58.4545      1.00000
     25     -58.4519      1.00000
     26     -58.4472      1.00000
     27     -58.4360      1.00000
     28     -58.4342      1.00000
     29     -58.4042      1.00000
     30     -58.4030      1.00000
     31     -58.2682      1.00000
     32     -58.2140      1.00000
     33     -58.2122      1.00000
     34     -58.1338      1.00000
     35     -58.1330      1.00000
     36     -33.3309      1.00000
     37     -33.3236      1.00000
     38     -33.3207      1.00000
     39     -33.3202      1.00000
     40     -33.3143      1.00000
     41     -33.3119      1.00000
     42     -33.3063      1.00000
     43     -33.2929      1.00000
     44     -33.2843      1.00000
     45     -33.2633      1.00000
     46     -33.2612      1.00000
     47     -33.2607      1.00000
     48     -33.2573      1.00000
     49     -33.2470      1.00000
     50     -33.2439      1.00000
     51     -33.2354      1.00000
     52     -33.2334      1.00000
     53     -33.2309      1.00000
     54     -33.2178      1.00000
     55     -33.2150      1.00000
     56     -33.2059      1.00000
     57     -33.2034      1.00000
     58     -33.1964      1.00000
     59     -33.1944      1.00000
     60     -33.1834      1.00000
     61     -33.1809      1.00000
     62     -33.1757      1.00000
     63     -33.1668      1.00000
     64     -33.1459      1.00000
     65     -33.1376      1.00000
     66     -33.1370      1.00000
     67     -33.1335      1.00000
     68     -33.1303      1.00000
     69     -33.1256      1.00000
     70     -33.1235      1.00000
     71     -33.1197      1.00000
     72     -33.1147      1.00000
     73     -33.1064      1.00000
     74     -33.1031      1.00000
     75     -33.1027      1.00000
     76     -33.1018      1.00000
     77     -33.0997      1.00000
     78     -33.0984      1.00000
     79     -33.0959      1.00000
     80     -33.0917      1.00000
     81     -33.0906      1.00000
     82     -33.0865      1.00000
     83     -33.0859      1.00000
     84     -33.0848      1.00000
     85     -33.0815      1.00000
     86     -33.0777      1.00000
     87     -33.0762      1.00000
     88     -33.0728      1.00000
     89     -33.0528      1.00000
     90     -33.0511      1.00000
     91     -33.0475      1.00000
     92     -33.0458      1.00000
     93     -33.0454      1.00000
     94     -33.0404      1.00000
     95     -33.0346      1.00000
     96     -33.0329      1.00000
     97     -33.0318      1.00000
     98     -33.0286      1.00000
     99     -33.0187      1.00000
    100     -33.0177      1.00000
    101     -33.0063      1.00000
    102     -33.0011      1.00000
    103     -32.9984      1.00000
    104     -32.9917      1.00000
    105     -32.9888      1.00000
    106     -32.9887      1.00000
    107     -32.9828      1.00000
    108     -32.9794      1.00000
    109     -32.9743      1.00000
    110     -32.9718      1.00000
    111     -32.9705      1.00000
    112     -32.9627      1.00000
    113     -32.9612      1.00000
    114     -32.9587      1.00000
    115     -32.9549      1.00000
    116     -32.9519      1.00000
    117     -32.9505      1.00000
    118     -32.9494      1.00000
    119     -32.9476      1.00000
    120     -32.9418      1.00000
    121     -32.9349      1.00000
    122     -32.9334      1.00000
    123     -32.9230      1.00000
    124     -32.9127      1.00000
    125     -32.9089      1.00000
    126     -32.9002      1.00000
    127     -32.8995      1.00000
    128     -32.8953      1.00000
    129     -32.8911      1.00000
    130     -32.8422      1.00000
    131     -32.8197      1.00000
    132     -32.8076      1.00000
    133     -32.8031      1.00000
    134     -32.7815      1.00000
    135     -32.7426      1.00000
    136     -32.7121      1.00000
    137     -32.6973      1.00000
    138     -32.6947      1.00000
    139     -32.6703      1.00000
    140     -32.6594      1.00000
    141     -17.1971      1.00000
    142     -16.8290      1.00000
    143     -16.8078      1.00000
    144     -16.8074      1.00000
    145     -16.7429      1.00000
    146     -16.6065      1.00000
    147     -16.5801      1.00000
    148     -16.5775      1.00000
    149     -16.5558      1.00000
    150     -16.4967      1.00000
    151     -16.4502      1.00000
    152     -16.3075      1.00000
    153     -16.2877      1.00000
    154     -16.2471      1.00000
    155     -16.1722      1.00000
    156     -16.0879      1.00000
    157     -15.9932      1.00000
    158     -15.9910      1.00000
    159     -15.9824      1.00000
    160     -15.9759      1.00000
    161     -15.9686      1.00000
    162     -15.9642      1.00000
    163     -15.9547      1.00000
    164     -15.9412      1.00000
    165     -15.9352      1.00000
    166     -15.9297      1.00000
    167     -15.9179      1.00000
    168     -15.9139      1.00000
    169     -15.8987      1.00000
    170     -15.8980      1.00000
    171     -15.8891      1.00000
    172     -15.8833      1.00000
    173     -15.8764      1.00000
    174     -15.8708      1.00000
    175     -15.8451      1.00000
    176     -15.8242      1.00000
    177     -15.7883      1.00000
    178     -15.7402      1.00000
    179     -15.7372      1.00000
    180     -15.7112      1.00000
    181     -15.6872      1.00000
    182     -15.6749      1.00000
    183     -15.6741      1.00000
    184     -15.6455      1.00000
    185     -15.6141      1.00000
    186     -15.6114      1.00000
    187     -15.6061      1.00000
    188     -15.6051      1.00000
    189     -15.5866      1.00000
    190     -15.5746      1.00000
    191     -15.5447      1.00000
    192     -15.5414      1.00000
    193     -15.5398      1.00000
    194     -15.5393      1.00000
    195     -15.5363      1.00000
    196     -15.5295      1.00000
    197     -15.5048      1.00000
    198     -15.5036      1.00000
    199     -15.5002      1.00000
    200     -15.4795      1.00000
    201     -15.4637      1.00000
    202     -15.4267      1.00000
    203     -15.3919      1.00000
    204     -15.3905      1.00000
    205     -15.3821      1.00000
    206     -15.3790      1.00000
    207     -15.0832      1.00000
    208     -15.0601      1.00000
    209     -14.8794      1.00000
    210     -14.6939      1.00000
    211     -14.5923      1.00000
    212     -14.4780      1.00000
    213      -3.0517      1.00000
    214      -3.0420      1.00000
    215      -3.0259      1.00000
    216      -3.0213      1.00000
    217      -3.0119      1.00000
    218      -2.9974      1.00000
    219      -2.9711      1.00000
    220      -2.9672      1.00000
    221      -2.9609      1.00000
    222      -2.9584      1.00000
    223      -2.9401      1.00000
    224      -2.9302      1.00000
    225      -2.9259      1.00000
    226      -2.9093      1.00000
    227      -2.8973      1.00000
    228      -2.8688      1.00000
    229      -2.8115      1.00000
    230      -2.8096      1.00000
    231      -2.8044      1.00000
    232      -2.7140      1.00000
    233      -2.6959      1.00000
    234      -2.5621      1.00000
    235      -2.5430      1.00000
    236      -2.4227      1.00000
    237      -2.3756      1.00000
    238      -2.3755      1.00000
    239      -2.3722      1.00000
    240      -2.3498      1.00000
    241      -2.2613      1.00000
    242      -2.2296      1.00000
    243      -2.2206      1.00000
    244      -2.2130      1.00000
    245      -2.1019      1.00000
    246      -2.0209      1.00000
    247      -1.9905      1.00000
    248      -1.9469      1.00000
    249      -1.9427      1.00000
    250      -1.9367      1.00000
    251      -1.9357      1.00000
    252      -1.9292      1.00000
    253      -1.9252      1.00000
    254      -1.9134      1.00000
    255      -1.9090      1.00000
    256      -1.9042      1.00000
    257      -1.9004      1.00000
    258      -1.8718      1.00000
    259      -1.8611      1.00000
    260      -1.8609      1.00000
    261      -1.8143      1.00000
    262      -1.8139      1.00000
    263      -1.8024      1.00000
    264      -1.7873      1.00000
    265      -1.7607      1.00000
    266      -1.7468      1.00000
    267      -1.7370      1.00000
    268      -1.6868      1.00000
    269      -1.6476      1.00000
    270      -1.6407      1.00000
    271      -1.6316      1.00000
    272      -1.6254      1.00000
    273      -1.6102      1.00000
    274      -1.4970      1.00000
    275      -1.4522      1.00000
    276      -1.4341      1.00000
    277      -1.3995      1.00000
    278      -1.3713      1.00000
    279      -1.3608      1.00000
    280      -1.3595      1.00000
    281      -1.3323      1.00000
    282      -1.3086      1.00000
    283      -1.2967      1.00000
    284      -1.2776      1.00000
    285      -1.2759      1.00000
    286      -1.2726      1.00000
    287      -1.2485      1.00000
    288      -1.2358      1.00000
    289      -1.2116      1.00000
    290      -1.2094      1.00000
    291      -1.2091      1.00000
    292      -1.2048      1.00000
    293      -1.1862      1.00000
    294      -1.1601      1.00000
    295      -1.1582      1.00000
    296      -1.1490      1.00000
    297      -1.1292      1.00000
    298      -1.1205      1.00000
    299      -1.1079      1.00000
    300      -1.1049      1.00000
    301      -1.0901      1.00000
    302      -1.0873      1.00000
    303      -1.0835      1.00000
    304      -1.0753      1.00000
    305      -1.0499      1.00000
    306      -1.0387      1.00000
    307      -1.0306      1.00000
    308      -1.0224      1.00000
    309      -1.0088      1.00000
    310      -1.0075      1.00000
    311      -0.9942      1.00000
    312      -0.9907      1.00000
    313      -0.9533      1.00000
    314      -0.8991      1.00000
    315      -0.8984      1.00000
    316      -0.8726      1.00000
    317      -0.8647      1.00000
    318      -0.8439      1.00000
    319      -0.8190      1.00000
    320      -0.7738      1.00000
    321      -0.7333      1.00000
    322      -0.6876      1.00000
    323      -0.6190      1.00000
    324      -0.6119      1.00000
    325      -0.5735      1.00000
    326      -0.3457      1.00000
    327      -0.2792      1.00000
    328      -0.2386      1.00000
    329      -0.2313      1.00000
    330      -0.2133      1.00000
    331      -0.2125      1.00000
    332      -0.1738      1.00000
    333      -0.1540      1.00000
    334      -0.1255      1.00000
    335      -0.1213      1.00000
    336      -0.1188      1.00000
    337      -0.1151      1.00000
    338      -0.1113      1.00000
    339      -0.1080      1.00000
    340      -0.0842      1.00000
    341      -0.0336      1.00000
    342      -0.0314      1.00000
    343       0.0381      1.00000
    344       0.0436      1.00000
    345       0.0703      1.00000
    346       0.1449      1.00000
    347       0.2095      1.00000
    348       0.3476      1.00000
    349       0.3935      1.00000
    350       0.3966      1.00000
    351       0.4298      1.00000
    352       0.4412      1.00000
    353       0.4509      1.00000
    354       0.4563      1.00000
    355       0.4641      1.00000
    356       0.4736      1.00000
    357       0.4818      1.00000
    358       0.4958      1.00000
    359       0.5429      1.00000
    360       0.5541      1.00000
    361       0.5545      1.00000
    362       0.5654      1.00000
    363       0.5824      1.00000
    364       0.6348      1.00000
    365       0.6729      1.00000
    366       0.6799      1.00000
    367       0.6997      1.00000
    368       0.7198      1.00000
    369       0.7943      1.00000
    370       0.7959      1.00000
    371       0.7994      1.00000
    372       0.8560      1.00000
    373       0.8725      1.00000
    374       0.9401      1.00000
    375       0.9679      1.00000
    376       1.0927      1.00000
    377       1.1068      1.00000
    378       1.1396      1.00000
    379       1.1673      1.00000
    380       1.1836      1.00000
    381       1.1910      1.00000
    382       1.2238      1.00000
    383       1.2408      1.00000
    384       1.2547      1.00000
    385       1.2698      1.00000
    386       1.2750      1.00000
    387       1.2753      1.00000
    388       1.2895      1.00000
    389       1.2919      1.00000
    390       1.3143      1.00000
    391       1.3281      1.00000
    392       1.3296      1.00000
    393       1.3360      1.00000
    394       1.3675      1.00000
    395       1.3719      1.00000
    396       1.3781      1.00000
    397       1.3856      1.00000
    398       1.4300      1.00000
    399       1.4660      1.00000
    400       1.4745      1.00000
    401       1.4771      1.00000
    402       1.5203      1.00000
    403       1.5394      1.00000
    404       1.5519      1.00000
    405       1.5811      1.00000
    406       1.5853      1.00000
    407       1.6240      1.00000
    408       1.6946      1.00000
    409       1.6988      1.00000
    410       1.7243      1.00000
    411       1.7688      1.00000
    412       1.8649      1.00000
    413       1.8657      1.00000
    414       1.9128      1.00000
    415       1.9142      1.00000
    416       1.9314      1.00000
    417       1.9996      1.00000
    418       2.0033      1.00000
    419       2.0167      1.00000
    420       2.0475      1.00000
    421       2.0795      1.00000
    422       2.0924      1.00000
    423       2.1218      1.00000
    424       2.1449      1.00000
    425       4.6185      0.00000
    426       4.6897      0.00000
    427       4.6973      0.00000
    428       4.7644      0.00000
    429       5.9115      0.00000
    430       6.2662      0.00000
    431       6.3766      0.00000
    432       6.7213      0.00000
    433       6.8149      0.00000
    434       6.8418      0.00000
    435       6.8618      0.00000
    436       6.8861      0.00000
    437       6.9054      0.00000
    438       6.9186      0.00000
    439       6.9330      0.00000
    440       6.9378      0.00000
    441       7.0042      0.00000
    442       7.0224      0.00000
    443       7.0325      0.00000
    444       7.0360      0.00000
    445       7.0449      0.00000
    446       7.0725      0.00000
    447       7.0923      0.00000
    448       7.0951      0.00000
    449       7.1224      0.00000
    450       7.1296      0.00000
    451       7.1338      0.00000
    452       7.1499      0.00000
    453       7.1517      0.00000
    454       7.1583      0.00000
    455       7.1942      0.00000
    456       7.2122      0.00000
    457       7.2273      0.00000
    458       7.2553      0.00000
    459       7.2595      0.00000
    460       7.2648      0.00000
    461       7.2781      0.00000
    462       7.2877      0.00000
    463       7.2897      0.00000
    464       7.3236      0.00000
    465       7.3376      0.00000
    466       7.3502      0.00000
    467       7.3628      0.00000
    468       7.3804      0.00000
    469       7.4091      0.00000
    470       7.4230      0.00000
    471       7.4458      0.00000
    472       7.4546      0.00000
    473       7.4653      0.00000
    474       7.4691      0.00000
    475       7.4695      0.00000
    476       7.4824      0.00000
    477       7.4978      0.00000
    478       7.5039      0.00000
    479       7.5068      0.00000
    480       7.5136      0.00000
    481       7.5165      0.00000
    482       7.5334      0.00000
    483       7.5407      0.00000
    484       7.5585      0.00000
    485       7.5667      0.00000
    486       7.5957      0.00000
    487       7.6597      0.00000
    488       7.6717      0.00000
    489       7.7016      0.00000
    490       7.7052      0.00000
    491       7.7651      0.00000
    492       7.7654      0.00000
    493       7.7726      0.00000
    494       7.7805      0.00000
    495       7.7911      0.00000
    496       7.8399      0.00000
    497       7.8859      0.00000
    498       7.8968      0.00000
    499       7.9160      0.00000
    500       7.9254      0.00000
    501       7.9274      0.00000
    502       7.9561      0.00000
    503       7.9960      0.00000
    504       8.0158      0.00000
    505       8.0610      0.00000
    506       8.0725      0.00000
    507       8.1505      0.00000
    508       8.2049      0.00000
    509       8.2063      0.00000
    510       8.2651      0.00000
    511       8.2820      0.00000
    512       8.3106      0.00000
    513       8.3166      0.00000
    514       8.3452      0.00000
    515       8.3659      0.00000
    516       8.3706      0.00000
    517       8.3952      0.00000
    518       8.4132      0.00000
    519       8.4177      0.00000
    520       8.4220      0.00000
    521       8.4301      0.00000
    522       8.4326      0.00000
    523       8.4688      0.00000
    524       8.4900      0.00000
    525       8.5060      0.00000
    526       8.5311      0.00000
    527       8.5897      0.00000
    528       8.6325      0.00000
    529       8.6630      0.00000
    530       8.6668      0.00000
    531       8.7052      0.00000
    532       8.7499      0.00000
    533       8.7705      0.00000
    534       8.7783      0.00000
    535       8.8434      0.00000
    536       8.9234      0.00000
    537       9.0666      0.00000
    538       9.0813      0.00000
    539       9.1218      0.00000
    540       9.1301      0.00000
    541       9.1417      0.00000
    542       9.1994      0.00000
    543       9.2301      0.00000
    544       9.2501      0.00000
    545       9.3029      0.00000
    546       9.5770      0.00000
    547       9.6484      0.00000
    548       9.7044      0.00000
    549       9.7464      0.00000
    550       9.7564      0.00000
    551       9.7724      0.00000
    552       9.7725      0.00000
    553       9.8224      0.00000
    554       9.8234      0.00000
    555       9.8243      0.00000
    556       9.8447      0.00000
    557       9.8602      0.00000
    558       9.9084      0.00000
    559       9.9574      0.00000
    560       9.9904      0.00000
    561      10.0202      0.00000
    562      10.0306      0.00000
    563      10.0469      0.00000
    564      10.0489      0.00000
    565      10.0570      0.00000
    566      10.0866      0.00000
    567      10.1101      0.00000
    568      10.1454      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
 -4.760 -19.263   0.014   0.013   0.000  -0.017  -0.012  -0.000
-19.263   7.219   0.008   0.003   0.000   0.002   0.002   0.000
  0.014   0.008 -23.173   0.014  -0.001   7.563  -0.011   0.000
  0.013   0.003   0.014 -23.236  -0.000  -0.011   7.606   0.000
  0.000   0.000  -0.001  -0.000 -23.248   0.000   0.000   7.614
 -0.017   0.002   7.563  -0.011   0.000   6.378   0.005  -0.000
 -0.012   0.002  -0.011   7.606   0.000   0.005   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.614  -0.000  -0.000   6.355
 -0.000  -0.000  -0.000  -0.000   0.011  -0.000   0.000  -0.008
  0.006   0.007   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.006  -0.009  -0.012   0.008  -0.000   0.007  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.005
 -0.022  -0.011  -0.021  -0.011   0.001   0.013   0.003  -0.000
 -0.001  -0.000   0.000  -0.000   0.014  -0.000   0.000  -0.010
  0.007   0.009   0.030   0.015  -0.000  -0.012  -0.011   0.000
 -0.007  -0.010  -0.014   0.010  -0.000   0.008  -0.008   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.028  -0.013  -0.026  -0.014   0.001   0.015   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.762 -19.260   0.016   0.013   0.000  -0.019  -0.013  -0.000
-19.260   7.216   0.007   0.003   0.000   0.002   0.002   0.000
  0.016   0.007 -23.172   0.014  -0.001   7.562  -0.011   0.000
  0.013   0.003   0.014 -23.234  -0.000  -0.011   7.605   0.000
  0.000   0.000  -0.001  -0.000 -23.246   0.000   0.000   7.613
 -0.019   0.002   7.562  -0.011   0.000   6.378   0.005  -0.000
 -0.013   0.002  -0.011   7.605   0.000   0.005   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.613  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.011  -0.000   0.000  -0.008
  0.006   0.007   0.026   0.012  -0.000  -0.011  -0.009   0.000
 -0.006  -0.008  -0.013   0.007  -0.000   0.008  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.023  -0.010  -0.023  -0.012   0.001   0.014   0.003  -0.000
 -0.001  -0.000  -0.000  -0.000   0.014  -0.000   0.000  -0.010
  0.008   0.008   0.031   0.015  -0.000  -0.014  -0.011   0.000
 -0.007  -0.010  -0.015   0.009  -0.000   0.009  -0.008   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.029  -0.012  -0.029  -0.015   0.001   0.018   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.017  -0.008  -0.000  -0.024   0.000  -0.015   0.008
 -0.138   1.533  -0.003  -0.001  -0.000  -0.046  -0.000  -0.001  -0.006   0.216  -0.208  -0.004  -0.187   0.004  -0.133   0.129
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.002  -0.000   0.001  -0.070   0.017   0.000   0.036  -0.001   0.063  -0.014
  0.000  -0.001   0.000   1.963  -0.000   0.002  -0.082  -0.000   0.000  -0.005   0.015  -0.000   0.057  -0.000   0.003  -0.014
 -0.000  -0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000   0.000   0.050  -0.002  -0.004  -0.000  -0.000
 -0.000  -0.046  -0.080   0.002  -0.000   0.232   0.007  -0.000   0.005  -0.431   0.084   0.002   0.167  -0.003   0.271  -0.050
  0.000  -0.000   0.002  -0.082  -0.000   0.007   0.193  -0.000   0.002  -0.038   0.046  -0.002   0.275  -0.001   0.026  -0.027
 -0.000  -0.001  -0.000  -0.000  -0.083  -0.000  -0.000   0.206  -0.011   0.002   0.001   0.316  -0.008   0.006  -0.002  -0.001
 -0.000  -0.006   0.001   0.000   0.003   0.005   0.002  -0.011   2.854  -0.018   0.011   0.197   0.045  -1.694   0.012  -0.007
  0.017   0.216  -0.070  -0.005   0.000  -0.431  -0.038   0.002  -0.018   3.944  -0.251  -0.007  -0.598   0.012  -2.451   0.144
 -0.008  -0.208   0.017   0.015   0.000   0.084   0.046   0.001   0.011  -0.251   8.597   0.020   0.313  -0.007   0.141  -5.580
 -0.000  -0.004   0.000  -0.000   0.050   0.002  -0.002   0.316   0.197  -0.007   0.020   3.277  -0.007  -0.122   0.004  -0.013
 -0.024  -0.187   0.036   0.057  -0.002   0.167   0.275  -0.008   0.045  -0.598   0.313  -0.007  10.022  -0.031   0.383  -0.196
  0.000   0.004  -0.001  -0.000  -0.004  -0.003  -0.001   0.006  -1.694   0.012  -0.007  -0.122  -0.031   1.008  -0.008   0.005
 -0.015  -0.133   0.063   0.003  -0.000   0.271   0.026  -0.002   0.012  -2.451   0.141   0.004   0.383  -0.008   1.544  -0.088
  0.008   0.129  -0.014  -0.014  -0.000  -0.050  -0.027  -0.001  -0.007   0.144  -5.580  -0.013  -0.196   0.005  -0.088   3.667
  0.000   0.003  -0.000   0.000  -0.046  -0.001   0.001  -0.209  -0.123   0.004  -0.013  -2.081   0.005   0.077  -0.003   0.009
  0.021   0.108  -0.030  -0.050   0.001  -0.106  -0.194   0.006  -0.031   0.383  -0.196   0.005  -6.606   0.022  -0.255   0.129
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.015   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.009  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.017  -0.010  -0.000  -0.024   0.000  -0.012   0.006
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.010   0.006   0.000   0.016  -0.000   0.006  -0.004
 -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
 -0.001  -0.015   0.002   0.001  -0.000   0.009   0.003  -0.000   0.001  -0.024   0.016   0.000   0.032  -0.000   0.014  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.009  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.004  -0.000  -0.009   0.000  -0.004   0.002
  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   0.009  -0.002  -0.001   0.000  -0.005  -0.002   0.000  -0.000   0.014  -0.009  -0.000  -0.019   0.000  -0.009   0.006


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.659  10.201
    2        2.227   6.315   1.659  10.201
    3        2.235   6.327   1.649  10.211
    4        2.229   6.319   1.618  10.166
    5        2.230   6.319   1.619  10.168
    6        2.235   6.327   1.649  10.211
    7        2.230   6.319   1.619  10.168
    8        2.229   6.319   1.618  10.166
    9        2.239   6.331   1.688  10.259
   10        2.239   6.331   1.688  10.258
   11        2.238   6.339   1.646  10.223
   12        2.230   6.319   1.622  10.171
   13        2.229   6.318   1.620  10.167
   14        2.229   6.316   1.615  10.160
   15        2.229   6.318   1.620  10.167
   16        2.230   6.319   1.622  10.171
   17        2.229   6.316   1.615  10.160
   18        2.231   6.319   1.627  10.177
   19        2.230   6.318   1.625  10.173
   20        2.231   6.323   1.621  10.176
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.230   6.320   1.618  10.167
   24        2.230   6.318   1.625  10.173
   25        2.231   6.320   1.627  10.177
   26        2.231   6.323   1.621  10.176
   27        2.234   6.321   1.631  10.185
   28        2.229   6.318   1.617  10.165
   29        2.229   6.319   1.618  10.166
   30        2.231   6.318   1.622  10.171
   31        2.230   6.320   1.621  10.171
   32        2.230   6.320   1.621  10.171
   33        2.234   6.321   1.631  10.185
   34        2.229   6.319   1.618  10.166
   35        2.229   6.318   1.617  10.165
   36        1.603   3.313   0.000   4.916
   37        1.580   3.571   0.000   5.150
   38        1.580   3.571   0.000   5.150
   39        1.576   3.550   0.000   5.126
   40        1.576   3.551   0.000   5.127
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.551   0.000   5.127
   45        1.597   3.474   0.000   5.071
   46        1.597   3.474   0.000   5.071
   47        1.575   3.547   0.000   5.122
   48        1.576   3.542   0.000   5.118
   49        1.576   3.540   0.000   5.116
   50        1.576   3.551   0.000   5.127
   51        1.576   3.540   0.000   5.116
   52        1.576   3.542   0.000   5.118
   53        1.576   3.551   0.000   5.127
   54        1.601   3.296   0.000   4.897
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.551   0.000   5.128
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.551   0.000   5.128
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.555   0.000   5.131
   65        1.577   3.555   0.000   5.132
   66        1.577   3.565   0.000   5.142
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.124
   69        1.608   3.250   0.000   4.859
   70        1.577   3.555   0.000   5.132
   71        1.577   3.555   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.122
   74        1.576   3.552   0.000   5.128
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.552   0.000   5.128
   78        1.576   3.546   0.000   5.122
   79        1.576   3.546   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.577   3.544   0.000   5.121
   82        1.576   3.554   0.000   5.130
   83        1.577   3.555   0.000   5.131
   84        1.577   3.550   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.577   3.544   0.000   5.121
   88        1.577   3.555   0.000   5.131
   89        1.576   3.554   0.000   5.130
   90        1.576   3.554   0.000   5.130
   91        1.576   3.553   0.000   5.130
   92        1.576   3.552   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.576   3.550   0.000   5.127
   96        1.576   3.553   0.000   5.130
   97        1.576   3.554   0.000   5.130
   98        1.576   3.552   0.000   5.129
   99        1.578   3.546   0.000   5.124
  100        1.578   3.546   0.000   5.124
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.126
  103        1.576   3.548   0.000   5.124
  104        1.576   3.549   0.000   5.124
  105        1.576   3.548   0.000   5.124
  106        1.576   3.549   0.000   5.126
  107        1.576   3.548   0.000   5.124
--------------------------------------------------
tot        191.743 475.641  57.027 724.411



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.005
    2        0.001   0.002   0.002   0.005
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.714   0.000   0.727
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.004   0.059   0.000   0.062
   46        0.004   0.059   0.000   0.062
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.035   0.000   0.037
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.035   0.000   0.037
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.722   0.000   0.736
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.014   0.000   0.014
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.014   0.000   0.014
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.749   0.000   0.762
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.000   0.000  -0.000
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.749   0.000   0.762
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.009   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.009   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.029
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.022   0.000   0.023
  100        0.001   0.022   0.000   0.023
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.059   3.385  -0.234   3.210
 
    CHARGE:  cpu time    0.1248: real time    0.1253
    FORLOC:  cpu time    0.0342: real time    0.0343
    FORHF :  cpu time  116.2897: real time  118.4737
    FORNL :  cpu time    0.8076: real time    0.8164
    STRESS:  cpu time    2.5025: real time    2.5178
    FORCOR:  cpu time    0.3446: real time    0.3450
    FORHAR:  cpu time    0.0451: 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  -21671.28516-21536.87561-14679.83470    -7.62114     0.48496     0.29694
  Hartree  7180.15569  7199.27806 11713.16373    -4.35603     0.27594     0.14981
  E(xc)   -3309.28063 -3309.48196 -3308.25068    -0.01050     0.00068     0.00044
  Local     169.51202    52.48434-11247.51124    11.95765    -0.76403    -0.44490
  n-local -1025.40945 -1019.66367 -1022.00938     0.07092    -0.00785    -0.00353
  augment  2313.48626  2309.98982  2304.90601    -0.05808     0.00598     0.00377
  Kinetic 15846.40657 15812.80774 15743.85161     0.06736     0.00557     0.00548
  Fock    -2678.09334 -2679.00871 -2679.89974     0.05762    -0.02873    -0.02635
  -------------------------------------------------------------------------------------
  Total      -5.26482    -1.22676    -6.34117     0.10780    -0.02748    -0.01834
  in kB      -6.87000    -1.60078    -8.27451     0.14067    -0.03586    -0.02393
  external pressure =       -5.58 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
 -----------------------------------------------------------------------------------------------
   -.408E+00 0.973E+02 -.335E+02   0.438E+00 -.971E+02 0.341E+02   -.210E-01 -.136E+01 -.398E+00   0.258E-02 0.223E-02 0.243E-02
   0.366E+00 -.973E+02 -.335E+02   -.395E+00 0.970E+02 0.341E+02   0.207E-01 0.136E+01 -.398E+00   -.278E-02 -.260E-02 0.216E-02
   0.129E+03 -.123E+00 -.313E+02   -.129E+03 0.201E+00 0.309E+02   0.333E+00 0.110E-01 -.417E+00   0.169E-01 0.241E-02 0.282E-02
   0.212E+02 0.453E+02 0.224E+01   -.213E+02 -.453E+02 -.228E+01   -.162E+00 0.148E+00 0.908E-01   0.107E-01 0.135E-02 0.172E-02
   0.218E+02 -.442E+02 0.183E+01   -.218E+02 0.441E+02 -.187E+01   -.157E+00 -.983E-01 0.998E-01   0.120E-01 -.295E-02 0.169E-02
   -.129E+03 0.133E+00 -.313E+02   0.129E+03 -.213E+00 0.309E+02   -.336E+00 -.111E-01 -.417E+00   -.169E-01 -.207E-02 0.283E-02
   -.218E+02 0.442E+02 0.186E+01   0.218E+02 -.441E+02 -.190E+01   0.158E+00 0.985E-01 0.100E+00   -.119E-01 0.282E-02 0.169E-02
   -.212E+02 -.453E+02 0.221E+01   0.213E+02 0.453E+02 -.226E+01   0.162E+00 -.148E+00 0.902E-01   -.107E-01 -.160E-02 0.163E-02
   -.868E+00 -.190E+03 -.908E+02   0.806E+00 0.190E+03 0.924E+02   -.318E-01 -.839E+00 0.246E+01   -.207E-02 -.511E-02 -.187E-01
   0.795E+00 0.190E+03 -.912E+02   -.733E+00 -.190E+03 0.927E+02   0.244E-01 0.836E+00 0.245E+01   0.210E-02 0.536E-02 -.186E-01
   -.229E-01 0.799E-02 -.902E+01   0.226E-01 -.107E-01 0.966E+01   0.265E-02 0.408E-02 0.437E+00   -.657E-04 -.907E-04 -.646E-02
   0.441E+02 -.404E+02 -.479E+02   -.442E+02 0.404E+02 0.476E+02   -.229E+00 -.170E+00 -.416E+00   0.101E-01 0.244E-02 -.114E-01
   0.450E+02 0.380E+02 -.490E+02   -.451E+02 -.380E+02 0.487E+02   -.183E+00 0.111E+00 -.453E+00   0.864E-02 -.127E-02 -.116E-01
   0.104E+02 -.867E+00 -.156E+02   -.105E+02 0.831E+00 0.154E+02   -.505E-01 -.265E-01 -.101E+00   0.301E-02 -.151E-02 -.750E-02
   -.451E+02 -.379E+02 -.490E+02   0.452E+02 0.379E+02 0.486E+02   0.174E+00 -.106E+00 -.449E+00   -.848E-02 0.133E-02 -.116E-01
   -.440E+02 0.404E+02 -.479E+02   0.441E+02 -.403E+02 0.476E+02   0.229E+00 0.170E+00 -.415E+00   -.102E-01 -.223E-02 -.115E-01
   -.105E+02 0.900E+00 -.156E+02   0.105E+02 -.866E+00 0.154E+02   0.497E-01 0.291E-01 -.103E+00   -.295E-02 0.120E-02 -.742E-02
   0.256E+02 -.505E+02 0.107E+02   -.261E+02 0.502E+02 -.103E+02   -.527E+00 -.401E+00 0.260E+00   0.892E-02 0.241E-02 -.360E-03
   0.246E+02 0.502E+02 0.112E+02   -.251E+02 -.498E+02 -.108E+02   -.548E+00 0.389E+00 0.274E+00   0.963E-02 -.168E-02 -.349E-03
   0.125E+01 -.116E-01 0.738E+01   -.131E+01 -.181E-01 -.734E+01   -.221E+00 0.234E-02 -.673E-02   0.450E-02 -.144E-02 0.108E-03
   -.159E+00 -.198E+02 0.936E+01   0.202E+00 0.197E+02 -.921E+01   -.299E-01 -.264E+00 0.151E+00   0.115E-02 0.471E-02 -.535E-02
   0.157E+00 0.198E+02 0.932E+01   -.199E+00 -.197E+02 -.917E+01   0.302E-01 0.264E+00 0.151E+00   -.109E-02 -.450E-02 -.529E-02
   -.542E-02 0.206E-02 0.395E+01   0.687E-02 -.332E-02 -.383E+01   -.525E-04 0.111E-03 0.331E-01   0.329E-04 -.200E-03 -.198E-02
   -.246E+02 -.501E+02 0.110E+02   0.250E+02 0.498E+02 -.107E+02   0.549E+00 -.390E+00 0.269E+00   -.959E-02 0.177E-02 -.295E-03
   -.256E+02 0.506E+02 0.107E+02   0.261E+02 -.502E+02 -.103E+02   0.523E+00 0.403E+00 0.262E+00   -.902E-02 -.234E-02 -.389E-03
   -.116E+01 -.316E-01 0.738E+01   0.122E+01 0.605E-01 -.734E+01   0.231E+00 0.820E-03 -.101E-01   -.457E-02 0.121E-02 0.144E-03
   0.140E+03 0.369E-01 0.219E+03   -.140E+03 -.103E-01 -.218E+03   0.606E+00 -.912E-02 0.119E+01   0.102E-01 0.254E-02 0.149E-01
   0.314E+02 0.573E+02 0.249E+02   -.315E+02 -.573E+02 -.251E+02   -.727E-01 -.686E-01 -.201E+00   0.537E-02 0.564E-03 0.130E-01
   0.329E+02 -.564E+02 0.254E+02   -.330E+02 0.565E+02 -.256E+02   -.282E-01 0.575E-01 -.200E+00   0.456E-02 -.154E-02 0.127E-01
   -.109E-02 -.274E-01 0.503E+02   -.111E-02 0.287E-01 -.500E+02   -.665E-03 -.452E-03 0.801E+00   -.105E-04 0.200E-03 0.547E-02
   -.919E+00 0.231E+02 0.108E+02   0.877E+00 -.232E+02 -.108E+02   -.269E-01 0.183E-01 -.106E+00   -.924E-03 -.365E-02 0.664E-02
   0.919E+00 -.231E+02 0.108E+02   -.878E+00 0.232E+02 -.108E+02   0.268E-01 -.183E-01 -.106E+00   0.956E-03 0.349E-02 0.661E-02
   -.140E+03 -.543E-01 0.219E+03   0.140E+03 0.266E-01 -.218E+03   -.611E+00 0.102E-01 0.119E+01   -.103E-01 -.208E-02 0.149E-01
   -.329E+02 0.564E+02 0.255E+02   0.329E+02 -.565E+02 -.256E+02   0.276E-01 -.595E-01 -.205E+00   -.455E-02 0.136E-02 0.126E-01
   -.314E+02 -.572E+02 0.249E+02   0.315E+02 0.573E+02 -.251E+02   0.726E-01 0.693E-01 -.201E+00   -.540E-02 -.776E-03 0.131E-01
   -.309E-01 0.293E-01 -.112E+03   0.354E-01 -.294E-01 0.113E+03   -.390E-02 0.177E-03 -.111E+01   -.428E-04 0.252E-04 -.178E-01
   0.113E+01 0.353E+02 0.795E+02   -.125E+01 -.348E+02 -.866E+02   0.105E+00 -.461E+00 0.621E+01   -.788E-04 -.730E-03 -.437E-02
   -.117E+01 -.354E+02 0.796E+02   0.130E+01 0.349E+02 -.867E+02   -.108E+00 0.459E+00 0.622E+01   0.387E-05 0.592E-03 -.447E-02
   0.354E+02 0.583E+00 0.861E+02   -.348E+02 -.665E+00 -.945E+02   -.534E+00 0.591E-01 0.739E+01   0.322E-03 0.984E-03 -.492E-02
   0.519E+01 0.146E+02 0.860E+02   -.471E+01 -.145E+02 -.928E+02   -.398E+00 -.153E+00 0.597E+01   0.711E-03 -.863E-03 -.504E-02
   0.471E+01 -.121E+02 0.861E+02   -.418E+01 0.117E+02 -.930E+02   -.458E+00 0.310E+00 0.594E+01   0.221E-02 -.716E-04 -.448E-02
   -.355E+02 -.597E+00 0.860E+02   0.349E+02 0.683E+00 -.945E+02   0.528E+00 -.623E-01 0.739E+01   -.308E-03 -.850E-03 -.494E-02
   -.471E+01 0.120E+02 0.861E+02   0.418E+01 -.117E+02 -.930E+02   0.458E+00 -.315E+00 0.594E+01   -.222E-02 0.409E-04 -.451E-02
   -.521E+01 -.147E+02 0.860E+02   0.474E+01 0.146E+02 -.928E+02   0.396E+00 0.145E+00 0.597E+01   -.625E-03 0.751E-03 -.503E-02
   0.139E+01 -.305E+03 -.211E+03   -.165E+01 0.323E+03 0.227E+03   0.251E+00 -.155E+02 -.139E+02   -.363E-02 -.775E-02 -.752E-03
   -.143E+01 0.305E+03 -.211E+03   0.169E+01 -.323E+03 0.227E+03   -.253E+00 0.155E+02 -.139E+02   0.361E-02 0.784E-02 -.382E-03
   0.924E-03 0.718E-01 -.121E+03   -.974E-03 -.814E-01 0.129E+03   0.758E-04 0.948E-02 -.725E+01   -.607E-04 -.481E-04 -.394E-02
   0.550E+02 -.214E+02 -.105E+03   -.561E+02 0.207E+02 0.112E+03   0.954E+00 0.617E+00 -.597E+01   0.181E-01 -.124E-03 0.752E-03
   0.542E+02 0.194E+02 -.104E+03   -.553E+02 -.186E+02 0.111E+03   0.893E+00 -.763E+00 -.598E+01   0.172E-01 0.137E-02 0.110E-02
   0.591E+01 -.785E+00 -.993E+02   -.588E+01 0.885E+00 0.106E+03   -.400E-01 -.822E-01 -.600E+01   0.733E-02 -.503E-03 -.221E-02
   -.542E+02 -.195E+02 -.104E+03   0.553E+02 0.186E+02 0.111E+03   -.897E+00 0.764E+00 -.598E+01   -.172E-01 -.136E-02 0.107E-02
   -.550E+02 0.214E+02 -.105E+03   0.562E+02 -.207E+02 0.112E+03   -.959E+00 -.619E+00 -.597E+01   -.181E-01 0.218E-03 0.787E-03
   -.590E+01 0.802E+00 -.993E+02   0.588E+01 -.905E+00 0.106E+03   0.408E-01 0.852E-01 -.600E+01   -.727E-02 0.362E-03 -.224E-02
   0.268E-01 -.115E-01 0.152E+03   -.303E-01 0.113E-01 -.154E+03   0.198E-02 0.222E-03 0.198E+01   0.499E-04 0.818E-04 0.174E-01
   0.594E+00 0.438E+02 -.760E+02   -.649E+00 -.437E+02 0.832E+02   0.350E-01 -.551E-01 -.625E+01   0.616E-03 0.197E-02 0.808E-02
   -.595E+00 -.438E+02 -.761E+02   0.648E+00 0.437E+02 0.832E+02   -.341E-01 0.529E-01 -.625E+01   -.666E-03 -.213E-02 0.812E-02
   0.359E+02 0.413E+00 -.500E+02   -.347E+02 -.435E+00 0.540E+02   -.997E+00 0.137E-01 -.345E+01   0.562E-02 -.450E-03 0.825E-02
   0.165E+02 0.171E+02 -.943E+02   -.169E+02 -.171E+02 0.102E+03   0.283E+00 0.845E-01 -.661E+01   0.329E-02 -.321E-02 0.480E-02
   0.148E+02 -.166E+02 -.949E+02   -.150E+02 0.166E+02 0.102E+03   0.137E+00 -.284E-01 -.665E+01   0.442E-02 0.132E-02 0.449E-02
   -.359E+02 -.428E+00 -.499E+02   0.347E+02 0.451E+00 0.539E+02   0.996E+00 -.157E-01 -.344E+01   -.561E-02 0.654E-03 0.830E-02
   -.148E+02 0.166E+02 -.949E+02   0.150E+02 -.166E+02 0.102E+03   -.136E+00 0.306E-01 -.665E+01   -.439E-02 -.138E-02 0.450E-02
   -.164E+02 -.171E+02 -.943E+02   0.168E+02 0.171E+02 0.102E+03   -.280E+00 -.845E-01 -.661E+01   -.327E-02 0.312E-02 0.475E-02
   0.259E+03 0.151E+00 0.112E+03   -.277E+03 -.169E+00 -.124E+03   0.156E+02 0.251E-03 0.104E+02   0.129E-01 -.134E-02 0.836E-02
   0.300E+02 0.372E+02 0.102E+03   -.308E+02 -.368E+02 -.110E+03   0.669E+00 -.282E+00 0.663E+01   0.380E-02 -.157E-02 0.924E-03
   0.293E+02 -.390E+02 0.102E+03   -.300E+02 0.387E+02 -.110E+03   0.605E+00 0.163E+00 0.663E+01   0.328E-02 -.963E-03 0.134E-02
   0.499E-01 0.451E-02 0.706E+02   -.568E-01 -.575E-02 -.742E+02   0.636E-02 0.115E-02 0.321E+01   -.666E-05 0.766E-04 0.690E-02
   0.197E+00 0.204E+02 0.105E+03   -.196E+00 -.208E+02 -.113E+03   0.388E-03 0.337E+00 0.663E+01   -.238E-03 0.396E-02 0.126E-02
   -.225E+00 -.204E+02 0.105E+03   0.226E+00 0.208E+02 -.113E+03   -.434E-03 -.338E+00 0.663E+01   0.265E-03 -.403E-02 0.125E-02
   -.259E+03 -.187E+00 0.112E+03   0.277E+03 0.200E+00 -.124E+03   -.156E+02 0.357E-02 0.104E+02   -.129E-01 0.137E-02 0.840E-02
   -.294E+02 0.389E+02 0.102E+03   0.301E+02 -.387E+02 -.110E+03   -.606E+00 -.166E+00 0.663E+01   -.326E-02 0.861E-03 0.130E-02
   -.300E+02 -.372E+02 0.102E+03   0.308E+02 0.369E+02 -.110E+03   -.668E+00 0.275E+00 0.663E+01   -.385E-02 0.140E-02 0.870E-03
   0.319E+02 -.376E+02 0.142E+03   -.320E+02 0.377E+02 -.149E+03   0.907E-01 -.938E-01 0.607E+01   0.438E-03 0.176E-02 0.713E-02
   0.311E+02 0.368E+02 0.142E+03   -.310E+02 -.368E+02 -.149E+03   0.944E-02 0.543E-01 0.611E+01   0.481E-03 -.131E-02 0.618E-02
   0.544E+01 0.502E+00 0.111E+03   -.526E+01 -.537E+00 -.118E+03   -.146E+00 0.241E-01 0.624E+01   0.588E-03 -.174E-03 0.445E-02
   -.730E+00 -.864E+01 0.111E+03   0.821E+00 0.846E+01 -.118E+03   -.911E-01 0.172E+00 0.637E+01   0.667E-03 0.158E-02 0.421E-03
   0.751E+00 0.869E+01 0.111E+03   -.844E+00 -.851E+01 -.118E+03   0.931E-01 -.169E+00 0.638E+01   -.644E-03 -.147E-02 0.444E-03
   -.168E-02 -.187E-01 0.104E+03   0.148E-02 0.200E-01 -.111E+03   0.211E-03 -.271E-03 0.620E+01   -.222E-05 -.952E-04 0.212E-02
   -.311E+02 -.368E+02 0.142E+03   0.311E+02 0.368E+02 -.149E+03   -.992E-02 -.551E-01 0.612E+01   -.510E-03 0.141E-02 0.621E-02
   -.320E+02 0.377E+02 0.142E+03   0.321E+02 -.378E+02 -.149E+03   -.938E-01 0.966E-01 0.608E+01   -.467E-03 -.173E-02 0.707E-02
   -.542E+01 -.529E+00 0.111E+03   0.524E+01 0.566E+00 -.118E+03   0.148E+00 -.252E-01 0.624E+01   -.592E-03 0.250E-04 0.441E-02
   0.214E+02 -.478E+00 -.107E+03   -.216E+02 0.478E+00 0.116E+03   0.108E+00 0.135E-01 -.835E+01   0.377E-02 0.551E-03 0.476E-02
   0.372E+01 0.129E+02 -.851E+02   -.331E+01 -.121E+02 0.916E+02   -.380E+00 -.760E+00 -.575E+01   0.535E-02 -.287E-02 -.112E-02
   0.401E+01 -.119E+02 -.847E+02   -.362E+01 0.110E+02 0.913E+02   -.357E+00 0.798E+00 -.569E+01   0.471E-02 0.256E-02 -.202E-02
   0.583E-02 0.327E-01 -.110E+03   -.586E-02 -.343E-01 0.119E+03   0.204E-04 0.129E-03 -.795E+01   0.362E-04 0.112E-03 0.809E-03
   0.174E+00 0.412E+01 -.923E+02   -.203E+00 -.360E+01 0.991E+02   0.320E-01 -.424E+00 -.591E+01   -.795E-03 -.274E-02 -.172E-02
   -.176E+00 -.414E+01 -.923E+02   0.206E+00 0.362E+01 0.991E+02   -.327E-01 0.425E+00 -.591E+01   0.842E-03 0.264E-02 -.175E-02
   -.215E+02 0.557E+00 -.107E+03   0.216E+02 -.560E+00 0.116E+03   -.110E+00 -.120E-01 -.836E+01   -.381E-02 -.371E-03 0.473E-02
   -.399E+01 0.118E+02 -.847E+02   0.360E+01 -.109E+02 0.912E+02   0.358E+00 -.802E+00 -.569E+01   -.478E-02 -.266E-02 -.205E-02
   -.369E+01 -.129E+02 -.851E+02   0.327E+01 0.121E+02 0.917E+02   0.384E+00 0.764E+00 -.575E+01   -.532E-02 0.280E-02 -.110E-02
   0.429E+02 -.434E+02 -.135E+03   -.443E+02 0.439E+02 0.143E+03   0.115E+01 -.471E+00 -.627E+01   0.651E-02 0.580E-02 -.113E-01
   0.406E+02 0.423E+02 -.135E+03   -.418E+02 -.427E+02 0.143E+03   0.981E+00 0.401E+00 -.632E+01   0.645E-02 -.576E-02 -.981E-02
   0.578E+01 0.832E+00 -.108E+03   -.615E+01 -.908E+00 0.115E+03   0.345E+00 0.723E-01 -.629E+01   0.314E-02 -.698E-03 -.333E-02
   -.957E-01 -.985E+01 -.119E+03   0.573E-01 0.102E+02 0.127E+03   0.427E-01 -.366E+00 -.726E+01   0.381E-03 0.564E-02 -.446E-02
   0.115E+00 0.986E+01 -.119E+03   -.819E-01 -.102E+02 0.127E+03   -.365E-01 0.366E+00 -.726E+01   -.373E-03 -.554E-02 -.445E-02
   -.591E-02 0.158E-01 -.106E+03   0.593E-02 -.180E-01 0.114E+03   0.106E-03 0.220E-02 -.644E+01   0.340E-04 -.101E-03 -.282E-02
   -.406E+02 -.423E+02 -.135E+03   0.417E+02 0.427E+02 0.143E+03   -.974E+00 -.400E+00 -.631E+01   -.645E-02 0.580E-02 -.986E-02
   -.427E+02 0.434E+02 -.135E+03   0.441E+02 -.439E+02 0.143E+03   -.114E+01 0.471E+00 -.627E+01   -.651E-02 -.571E-02 -.113E-01
   -.573E+01 -.838E+00 -.108E+03   0.609E+01 0.911E+00 0.115E+03   -.341E+00 -.694E-01 -.629E+01   -.320E-02 0.576E-03 -.329E-02
   0.380E+00 -.397E+02 0.597E+02   -.373E+00 0.410E+02 -.632E+02   -.244E-01 -.108E+01 0.306E+01   -.234E-03 -.158E-02 0.300E-02
   -.347E+00 0.398E+02 0.600E+02   0.337E+00 -.410E+02 -.635E+02   0.256E-01 0.108E+01 0.308E+01   0.227E-03 0.164E-02 0.292E-02
   -.957E-01 -.178E-01 0.947E+02   0.105E+00 0.176E-01 -.101E+03   -.797E-02 0.334E-03 0.573E+01   -.384E-04 -.530E-04 0.832E-03
   0.207E+02 -.198E+02 0.109E+03   -.214E+02 0.206E+02 -.118E+03   0.654E+00 -.683E+00 0.744E+01   0.265E-02 0.812E-04 -.452E-02
   0.215E+02 0.194E+02 0.110E+03   -.223E+02 -.201E+02 -.119E+03   0.677E+00 0.647E+00 0.755E+01   0.173E-02 0.570E-03 -.530E-02
   0.800E+01 0.952E-01 0.102E+03   -.844E+01 -.111E+00 -.109E+03   0.427E+00 0.190E-01 0.651E+01   -.103E-03 -.997E-03 -.104E-02
   -.215E+02 -.194E+02 0.110E+03   0.223E+02 0.201E+02 -.119E+03   -.681E+00 -.647E+00 0.755E+01   -.167E-02 -.472E-03 -.533E-02
   -.206E+02 0.198E+02 0.109E+03   0.213E+02 -.206E+02 -.118E+03   -.645E+00 0.682E+00 0.743E+01   -.265E-02 0.119E-04 -.455E-02
   -.810E+01 -.935E-01 0.102E+03   0.856E+01 0.107E+00 -.109E+03   -.438E+00 -.167E-01 0.652E+01   0.109E-03 0.802E-03 -.101E-02
 -----------------------------------------------------------------------------------------------
   -.140E-01 -.339E-02 0.154E+02   0.391E-13 0.131E-12 -.239E-11   -.889E-02 0.128E-01 -.298E+01   -.122E-03 -.617E-03 -.319E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00079      5.63594      2.38992         0.038043      0.052530      0.075309
     -0.00082      9.45895      2.39001        -0.036714     -0.052652      0.077918
      3.83154      1.88849      2.34096         0.111754      0.057814     -0.000801
      3.76899      5.66935      2.40217         0.055586     -0.032374     -0.021185
      3.76492      9.43403      2.40293         0.088474     -0.031557     -0.021468
      7.48975      1.88542      2.34095        -0.105566     -0.060331      0.001281
      7.55650      5.66122      2.40295        -0.088603      0.031876     -0.022677
      7.55245      9.42581      2.40214        -0.055932      0.033840     -0.021174
     -0.00183     -0.06919      0.12454        -0.028888     -0.177177     -0.065131
      0.00153      3.84306      0.12349         0.028076      0.178645     -0.051485
      0.00002      7.54767      0.00666         0.002426     -0.000050     -0.129967
      3.75386     -0.01241     -0.02242         0.105029      0.088238      0.036958
      3.75900      3.78670     -0.02462         0.083647     -0.065383      0.043316
      3.77225      7.54859     -0.00316        -0.019820     -0.016782     -0.096842
      7.56220     -0.01268     -0.02452        -0.084082      0.064391      0.043347
      7.56754      3.78620     -0.02235        -0.107615     -0.084389      0.034336
      7.54919      7.54682     -0.00323         0.019837      0.014237     -0.099072
      1.84909     -0.02997      7.20734         0.046066      0.062155     -0.134638
      1.84808      3.80292      7.20654         0.077434     -0.034817     -0.123605
      1.87441      7.54871      7.18224         0.103720     -0.017314      0.051681
      5.65774     -0.01982      7.20329         0.029014      0.046053     -0.017297
      5.66361      3.79358      7.20322        -0.026850     -0.044610     -0.016317
      5.66079      7.54764      7.18490         0.000224     -0.001378      0.064393
      9.47353     -0.02925      7.20655        -0.078773      0.034894     -0.123347
      9.47207      3.80392      7.20712        -0.045008     -0.061702     -0.131121
      9.44741      7.54649      7.18225        -0.101265      0.019294      0.049162
      1.96225      1.88658      4.85316         0.228497      0.010195      0.006315
      1.88644      5.66092      4.78137        -0.023329     -0.015724      0.062746
      1.88516      9.43596      4.78066        -0.041053     -0.002537      0.074038
      5.66081      1.88681      4.84909        -0.002189      0.002708     -0.168122
      5.66091      5.66304      4.78596        -0.009464     -0.079103      0.036308
      5.66050      9.43226      4.78596         0.009108      0.076737      0.035701
      9.35908      1.88718      4.85355        -0.228388     -0.008109      0.002415
      9.43631      5.65930      4.78054         0.039471      0.002714      0.070809
      9.43486      9.43435      4.78143         0.026181      0.014042      0.061203
      0.00009      1.88697      0.21536         0.000003     -0.000003     -0.111253
     -0.00418      5.70585      0.36794        -0.000286     -0.046866      0.067124
      0.00421      9.38932      0.36800         0.000814      0.050120      0.069179
      3.80697      1.88903      0.39230        -0.019472     -0.014771      0.009944
      3.78453      5.66063      0.41895         0.019107      0.014156      0.005860
      3.78312      9.43852      0.42010         0.010354     -0.035635     -0.011670
      7.51456      1.88481      0.39227         0.018939      0.014396      0.010392
      7.53834      5.65673      0.42004        -0.010205      0.035283     -0.010922
      7.53690      9.43458      0.41896        -0.019311     -0.012994      0.006061
     -0.01285     -0.07609      1.92027         0.024258      0.084748      0.000714
      0.01278      3.85004      1.91980        -0.024509     -0.087253      0.000105
     -0.00001      7.54759      1.96634        -0.000006      0.001174     -0.138241
      3.72027      0.01124      1.99368        -0.085342      0.038175     -0.003153
      3.72547      3.76561      1.99568        -0.091895     -0.041390     -0.027545
      3.77249      7.55002      1.98600        -0.012259      0.005102      0.001514
      7.59601      0.00818      1.99571         0.091265      0.042163     -0.028055
      7.60123      3.76260      1.99365         0.084737     -0.039230     -0.003180
      7.54892      7.54520      1.98599         0.012495     -0.004584      0.002162
     -0.00003      1.88690      4.56893        -0.001094     -0.000047      0.080277
      0.00209      5.65806      4.38486        -0.015138      0.002235     -0.003963
     -0.00210      9.43715      4.38487         0.014662     -0.003044     -0.004050
      3.78475      1.88538      4.36921         0.054351     -0.006478      0.027930
      3.78285      5.66424      4.38233        -0.050036      0.028206     -0.037828
      3.77949      9.43260      4.38087        -0.051099     -0.020403     -0.028842
      7.53683      1.88844      4.36926        -0.056162      0.006182      0.027302
      7.54194      5.66259      4.38087         0.051524      0.020489     -0.029323
      7.53859      9.43100      4.38236         0.049879     -0.028792     -0.038089
      1.88211      1.89230      2.74845        -0.081817     -0.022834      0.155403
      1.89850      5.67171      2.81856        -0.031188      0.030278     -0.027729
      1.89313      9.43234      2.81728        -0.000680     -0.039579     -0.026206
      5.66075      1.88688      2.79925         0.000385      0.000059      0.099576
      5.66265      5.64307      2.80445         0.000060     -0.033670     -0.013490
      5.65874      9.45220      2.80446         0.001201      0.033363     -0.013278
      9.43959      1.88147      2.74833         0.077775      0.022776      0.157617
      9.42828      5.66294      2.81725         0.000499      0.039284     -0.025624
      9.42298      9.42362      2.81855         0.030061     -0.031305     -0.027743
      1.90653     -0.00340      5.19179         0.034522     -0.032100     -0.005193
      1.90958      3.77670      5.19155         0.026199      0.042494      0.000483
      1.89278      7.54933      5.21125         0.011801     -0.008063     -0.085361
      5.66255     -0.00215      5.20956        -0.013200      0.014092      0.004853
      5.65887      3.77598      5.20958         0.013560     -0.015527      0.004352
      5.66073      7.54761      5.20320         0.000052      0.000769      0.012190
      9.41184     -0.00294      5.19152        -0.025983     -0.042766      0.001865
      9.41494      3.77731      5.19179        -0.034760      0.030684     -0.004668
      9.42867      7.54587      5.21128        -0.011624      0.008483     -0.085856
      1.88138      1.88616      6.76099         0.001162      0.016797      0.006520
      1.88426      5.66027      6.78026        -0.012174     -0.067667     -0.028013
      1.88367      9.43688      6.78018        -0.009953      0.046594     -0.020474
      5.66073      1.88694      6.77726         0.000053     -0.001503      0.000997
      5.66128      5.65922      6.77733         0.006937      0.033590      0.016071
      5.66016      9.43600      6.77732        -0.007143     -0.032402      0.016076
      9.44003      1.88769      6.76101        -0.001195     -0.018036      0.007533
      9.43779      5.65835      6.78018         0.010030     -0.046316     -0.020344
      9.43716      9.43492      6.78022         0.012470      0.068803     -0.027617
      1.88407     -0.02317      9.16663        -0.034281     -0.061446      0.043379
      1.88492      3.79998      9.16416        -0.024107      0.059400      0.045098
      1.89382      7.54566      9.15640         0.027841      0.006616      0.045734
      5.65852     -0.00627      9.16979         0.011810     -0.100509      0.020497
      5.66288      3.78011      9.16977        -0.009997      0.099989      0.020308
      5.66070      7.54762      9.16569         0.000208      0.000153      0.013023
      9.43655     -0.02616      9.16426         0.023381     -0.059641      0.045603
      9.43736      3.79701      9.16648         0.032067      0.061134      0.042193
      9.42768      7.54959      9.15639        -0.027787     -0.006397      0.045994
      0.00071      0.02175      7.56724        -0.022073      0.007743      0.006715
     -0.00070      3.75208      7.56727         0.020077     -0.008057      0.006704
      0.00002      7.54761      7.56723         0.000615      0.000009      0.088120
      3.76903      0.01055      7.60252        -0.017024     -0.019767      0.002148
      3.77192      3.76412      7.60240        -0.025959      0.015915      0.011437
      3.77500      7.54816      7.59533         0.044520      0.004736      0.030238
      7.54951      0.00971      7.60239         0.025864     -0.016150      0.012806
      7.55239      3.76331      7.60246         0.017991      0.019201      0.002232
      7.54648      7.54707      7.59534        -0.044815     -0.004537      0.030394
 -----------------------------------------------------------------------------------
    total drift:                               -0.002000      0.010147     -0.306577


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.97030774 eV

  energy  without entropy=    -1172.97030774  energy(sigma->0) =    -1172.97030774
 
 d Force = 0.2100605E-01[ 0.135E-01, 0.285E-01]  d Energy = 0.2087972E-01 0.126E-03
 d Force =-0.1421888E+02[-0.144E+02,-0.140E+02]  d Ewald  =-0.1421883E+02-0.486E-04


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


    POTLOK:  cpu time    2.7483: real time    2.7523


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.020880  1 .order   -0.021006   -0.028478   -0.013535
  (g-gl).g = 0.352E-01      g.g   = 0.375E-01  gl.gl    = 0.334E-01
 g(Force)  = 0.375E-01   g(Stress)= 0.000E+00 ortho     =-0.684E-02
 gamma     =   1.05500
 trial     =   0.94039
 opt step  =   1.88877  (harmonic =   1.79214) maximal distance =0.03033319
 next E    = -1172.977003   (d E  =  -0.02757)


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


    WAVPRE:  cpu time    0.0371: real time    0.0454
    FEWALD:  cpu time    0.0038: real time    0.0038

 real space projection operators:
  total allocation   :      26246.25 KBytes
  max/ min on nodes  :       2194.48       2174.16

    ORTHCH:  cpu time    0.3414: real time    0.3472
     LOOP+:  cpu time  558.2603: real time  565.1797


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


    POTLOK:  cpu time    0.3150: real time    0.3253
    SETDIJ:  cpu time    2.5059: real time    2.5300
     EDDAV:  cpu time   58.9552: real time   59.6800
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1251: real time    0.1250
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9034: real time   62.6627

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1405528E+00  (-0.6044382E+00)
 number of electron     851.9999716 magnetization       3.9999991
 augmentation part      163.9592565 magnetization       0.8748565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.97851059
  -exchange      EXHF   =      2657.65150775
  -V(xc)+E(xc)   XCENC  =      3212.49966733
  PAW double counting   =    103437.08182847  -102485.04231845
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.10259789
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.82975331 eV

  energy without entropy =    -1172.82975331  energy(sigma->0) =    -1172.82975331
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3191: real time    0.3196
    SETDIJ:  cpu time    2.4345: real time    2.4386
     EDDAV:  cpu time   59.2945: real time   60.0520
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1266: real time    0.1266
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.1771: real time   62.9392

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.1371335E+00  (-0.6735686E-01)
 number of electron     851.9999717 magnetization       3.9999993
 augmentation part      163.9573301 magnetization       0.8749739

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.63090154
  -exchange      EXHF   =      2657.66215458
  -V(xc)+E(xc)   XCENC  =      3212.49618226
  PAW double counting   =    103444.25367147  -102492.17856507
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.63009857
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.96688681 eV

  energy without entropy =    -1172.96688681  energy(sigma->0) =    -1172.96688681
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3220
    SETDIJ:  cpu time    2.4906: real time    2.4912
     EDDAV:  cpu time   58.2287: real time   58.6219
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1344: real time    0.1350
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.1780: real time   61.5728

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) :-0.9774239E-02  (-0.6643633E-02)
 number of electron     851.9999718 magnetization       3.9999992
 augmentation part      163.9566175 magnetization       0.8741642

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.71188715
  -exchange      EXHF   =      2657.72156196
  -V(xc)+E(xc)   XCENC  =      3212.50507165
  PAW double counting   =    103450.16783631  -102498.05986230
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.66005158
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97666105 eV

  energy without entropy =    -1172.97666105  energy(sigma->0) =    -1172.97666105
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3207: real time    0.3226
    SETDIJ:  cpu time    2.3858: real time    2.4578
     EDDAV:  cpu time   60.1832: real time   61.2320
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1215: real time    0.1220
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.0134: real time   64.1367

 eigenvalue-minimisations  :  3016
 total energy-change (2. order) : 0.6143231E-03  (-0.3820337E-03)
 number of electron     851.9999718 magnetization       3.9999992
 augmentation part      163.9557997 magnetization       0.8740250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.78393528
  -exchange      EXHF   =      2657.73032242
  -V(xc)+E(xc)   XCENC  =      3212.51105159
  PAW double counting   =    103453.28396646  -102501.15190244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.62621953
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97604672 eV

  energy without entropy =    -1172.97604672  energy(sigma->0) =    -1172.97604672
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.3244
    SETDIJ:  cpu time    2.4444: real time    2.4514
     EDDAV:  cpu time   59.5402: real time   59.8504
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1231
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.4322: real time   62.7516

 eigenvalue-minimisations  :  2888
 total energy-change (2. order) : 0.1545725E-03  (-0.8712433E-04)
 number of electron     851.9999718 magnetization       3.9999992
 augmentation part      163.9553949 magnetization       0.8736929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.80406690
  -exchange      EXHF   =      2657.72434981
  -V(xc)+E(xc)   XCENC  =      3212.51332586
  PAW double counting   =    103455.13014613  -102502.97649736
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.62381975
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97589215 eV

  energy without entropy =    -1172.97589215  energy(sigma->0) =    -1172.97589215
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3216: real time    0.3223
    SETDIJ:  cpu time    2.4239: real time    2.4414
     EDDAV:  cpu time   61.0986: real time   61.9575
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1302: real time    0.1302
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.9766: real time   64.8535

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.7839903E-05  (-0.2424323E-04)
 number of electron     851.9999719 magnetization       3.9999992
 augmentation part      163.9554943 magnetization       0.8735936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.79947441
  -exchange      EXHF   =      2657.72191185
  -V(xc)+E(xc)   XCENC  =      3212.51386387
  PAW double counting   =    103456.40660105  -102504.23708213
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.64239027
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97589999 eV

  energy without entropy =    -1172.97589999  energy(sigma->0) =    -1172.97589999
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     17(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3238: real time    0.3242
    SETDIJ:  cpu time    2.4461: real time    2.4468
     EDDAV:  cpu time   60.8906: real time   61.5854
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   63.6614: real time   64.3574

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.7819472E-06  (-0.6628501E-05)
 number of electron     851.9999719 magnetization       3.9999992
 augmentation part      163.9554943 magnetization       0.8735936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57872.75645282
  -Hartree energ DENC   =    -26106.79306571
  -exchange      EXHF   =      2657.72187567
  -V(xc)+E(xc)   XCENC  =      3212.51411355
  PAW double counting   =    103457.24262146  -102505.06374581
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.65836999
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97590077 eV

  energy without entropy =    -1172.97590077  energy(sigma->0) =    -1172.97590077
  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 -72.2273       2 -72.2280       3 -72.3900       4 -72.5224       5 -72.5268
       6 -72.3902       7 -72.5270       8 -72.5230       9 -72.0888      10 -72.0893
      11 -72.3009      12 -72.5158      13 -72.5204      14 -72.5220      15 -72.5208
      16 -72.5162      17 -72.5222      18 -72.5124      19 -72.5202      20 -72.4795
      21 -72.5230      22 -72.5231      23 -72.4964      24 -72.5208      25 -72.5128
      26 -72.4792      27 -72.5389      28 -72.5139      29 -72.5144      30 -72.5824
      31 -72.5096      32 -72.5097      33 -72.5385      34 -72.5144      35 -72.5140
      36 -65.0435      37 -64.1991      38 -64.1997      39 -64.2199      40 -64.2045
      41 -64.2099      42 -64.2212      43 -64.2095      44 -64.2049      45 -63.9009
      46 -63.9005      47 -63.8614      48 -64.2366      49 -64.2190      50 -64.2089
      51 -64.2187      52 -64.2370      53 -64.2094      54 -65.2269      55 -64.1443
      56 -64.1441      57 -64.3065      58 -64.1826      59 -64.1905      60 -64.3073
      61 -64.1904      62 -64.1827      63 -65.0129      64 -64.1911      65 -64.2054
      66 -64.3334      67 -64.1968      68 -64.1970      69 -65.0102      70 -64.2062
      71 -64.1917      72 -64.1742      73 -64.1741      74 -64.1683      75 -64.1862
      76 -64.1853      77 -64.1878      78 -64.1745      79 -64.1749      80 -64.1682
      81 -64.3759      82 -64.2425      83 -64.2443      84 -64.2751      85 -64.2243
      86 -64.2243      87 -64.3774      88 -64.2448      89 -64.2428      90 -64.1953
      91 -64.1934      92 -64.1480      93 -64.1610      94 -64.1605      95 -64.1681
      96 -64.1934      97 -64.1958      98 -64.1482      99 -64.1433     100 -64.1426
     101 -64.1420     102 -64.2157     103 -64.2026     104 -64.1375     105 -64.2019
     106 -64.2165     107 -64.1368
 
 
 
 E-fermi :   2.3908     XC(G=0):  -8.7458     alpha+bet :-12.3988

 Fermi energy:         2.3908474302

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5454      1.00000
      2     -58.5068      1.00000
      3     -58.5025      1.00000
      4     -58.5014      1.00000
      5     -58.4977      1.00000
      6     -58.4941      1.00000
      7     -58.4938      1.00000
      8     -58.4919      1.00000
      9     -58.4886      1.00000
     10     -58.4846      1.00000
     11     -58.4819      1.00000
     12     -58.4812      1.00000
     13     -58.4802      1.00000
     14     -58.4784      1.00000
     15     -58.4772      1.00000
     16     -58.4756      1.00000
     17     -58.4748      1.00000
     18     -58.4726      1.00000
     19     -58.4719      1.00000
     20     -58.4693      1.00000
     21     -58.4674      1.00000
     22     -58.4621      1.00000
     23     -58.4619      1.00000
     24     -58.4605      1.00000
     25     -58.4575      1.00000
     26     -58.4478      1.00000
     27     -58.4397      1.00000
     28     -58.4381      1.00000
     29     -58.3489      1.00000
     30     -58.3473      1.00000
     31     -58.2816      1.00000
     32     -58.2085      1.00000
     33     -58.2076      1.00000
     34     -58.0738      1.00000
     35     -58.0730      1.00000
     36     -33.3331      1.00000
     37     -33.3256      1.00000
     38     -33.3202      1.00000
     39     -33.3167      1.00000
     40     -33.3149      1.00000
     41     -33.2985      1.00000
     42     -33.2953      1.00000
     43     -33.2904      1.00000
     44     -33.2805      1.00000
     45     -33.2654      1.00000
     46     -33.2593      1.00000
     47     -33.2560      1.00000
     48     -33.2488      1.00000
     49     -33.2442      1.00000
     50     -33.2430      1.00000
     51     -33.2369      1.00000
     52     -33.2302      1.00000
     53     -33.2239      1.00000
     54     -33.2156      1.00000
     55     -33.2085      1.00000
     56     -33.2059      1.00000
     57     -33.1980      1.00000
     58     -33.1940      1.00000
     59     -33.1906      1.00000
     60     -33.1775      1.00000
     61     -33.1745      1.00000
     62     -33.1735      1.00000
     63     -33.1503      1.00000
     64     -33.1415      1.00000
     65     -33.1370      1.00000
     66     -33.1310      1.00000
     67     -33.1258      1.00000
     68     -33.1240      1.00000
     69     -33.1208      1.00000
     70     -33.1159      1.00000
     71     -33.1145      1.00000
     72     -33.1141      1.00000
     73     -33.1047      1.00000
     74     -33.1024      1.00000
     75     -33.1014      1.00000
     76     -33.1004      1.00000
     77     -33.0978      1.00000
     78     -33.0968      1.00000
     79     -33.0918      1.00000
     80     -33.0910      1.00000
     81     -33.0877      1.00000
     82     -33.0848      1.00000
     83     -33.0827      1.00000
     84     -33.0775      1.00000
     85     -33.0762      1.00000
     86     -33.0713      1.00000
     87     -33.0652      1.00000
     88     -33.0625      1.00000
     89     -33.0537      1.00000
     90     -33.0471      1.00000
     91     -33.0461      1.00000
     92     -33.0404      1.00000
     93     -33.0386      1.00000
     94     -33.0365      1.00000
     95     -33.0338      1.00000
     96     -33.0336      1.00000
     97     -33.0234      1.00000
     98     -33.0178      1.00000
     99     -33.0168      1.00000
    100     -33.0130      1.00000
    101     -33.0029      1.00000
    102     -32.9937      1.00000
    103     -32.9909      1.00000
    104     -32.9901      1.00000
    105     -32.9887      1.00000
    106     -32.9786      1.00000
    107     -32.9769      1.00000
    108     -32.9756      1.00000
    109     -32.9691      1.00000
    110     -32.9671      1.00000
    111     -32.9661      1.00000
    112     -32.9647      1.00000
    113     -32.9594      1.00000
    114     -32.9482      1.00000
    115     -32.9475      1.00000
    116     -32.9442      1.00000
    117     -32.9392      1.00000
    118     -32.9385      1.00000
    119     -32.9362      1.00000
    120     -32.9331      1.00000
    121     -32.9286      1.00000
    122     -32.9228      1.00000
    123     -32.9150      1.00000
    124     -32.9101      1.00000
    125     -32.9062      1.00000
    126     -32.8997      1.00000
    127     -32.8958      1.00000
    128     -32.8728      1.00000
    129     -32.8714      1.00000
    130     -32.8487      1.00000
    131     -32.8139      1.00000
    132     -32.8079      1.00000
    133     -32.7610      1.00000
    134     -32.7583      1.00000
    135     -32.7031      1.00000
    136     -32.6956      1.00000
    137     -32.6487      1.00000
    138     -32.6464      1.00000
    139     -32.6381      1.00000
    140     -32.6276      1.00000
    141     -17.3903      1.00000
    142     -17.1339      1.00000
    143     -17.0188      1.00000
    144     -17.0022      1.00000
    145     -16.8626      1.00000
    146     -16.8221      1.00000
    147     -16.7336      1.00000
    148     -16.7223      1.00000
    149     -16.6873      1.00000
    150     -16.6084      1.00000
    151     -16.6034      1.00000
    152     -16.5752      1.00000
    153     -16.5688      1.00000
    154     -16.3772      1.00000
    155     -16.3225      1.00000
    156     -16.3114      1.00000
    157     -16.2645      1.00000
    158     -16.2486      1.00000
    159     -16.1037      1.00000
    160     -16.0910      1.00000
    161     -16.0236      1.00000
    162     -16.0107      1.00000
    163     -15.9949      1.00000
    164     -15.9857      1.00000
    165     -15.9849      1.00000
    166     -15.9741      1.00000
    167     -15.9728      1.00000
    168     -15.9645      1.00000
    169     -15.9478      1.00000
    170     -15.9422      1.00000
    171     -15.9356      1.00000
    172     -15.9202      1.00000
    173     -15.9099      1.00000
    174     -15.8972      1.00000
    175     -15.8957      1.00000
    176     -15.8951      1.00000
    177     -15.8859      1.00000
    178     -15.8583      1.00000
    179     -15.8511      1.00000
    180     -15.8510      1.00000
    181     -15.7969      1.00000
    182     -15.7625      1.00000
    183     -15.7535      1.00000
    184     -15.7286      1.00000
    185     -15.6950      1.00000
    186     -15.6938      1.00000
    187     -15.6875      1.00000
    188     -15.6615      1.00000
    189     -15.6332      1.00000
    190     -15.6321      1.00000
    191     -15.6248      1.00000
    192     -15.6130      1.00000
    193     -15.5956      1.00000
    194     -15.5946      1.00000
    195     -15.5633      1.00000
    196     -15.5587      1.00000
    197     -15.5575      1.00000
    198     -15.5482      1.00000
    199     -15.5446      1.00000
    200     -15.5358      1.00000
    201     -15.5353      1.00000
    202     -15.5154      1.00000
    203     -15.5139      1.00000
    204     -15.4992      1.00000
    205     -15.4904      1.00000
    206     -15.4476      1.00000
    207     -15.4046      1.00000
    208     -15.4006      1.00000
    209     -15.3998      1.00000
    210     -15.3980      1.00000
    211     -15.1585      1.00000
    212     -15.0592      1.00000
    213      -3.0814      1.00000
    214      -3.0678      1.00000
    215      -3.0418      1.00000
    216      -3.0372      1.00000
    217      -3.0228      1.00000
    218      -3.0087      1.00000
    219      -2.9889      1.00000
    220      -2.9848      1.00000
    221      -2.9767      1.00000
    222      -2.9722      1.00000
    223      -2.9524      1.00000
    224      -2.9468      1.00000
    225      -2.9448      1.00000
    226      -2.9408      1.00000
    227      -2.9310      1.00000
    228      -2.9088      1.00000
    229      -2.8785      1.00000
    230      -2.8710      1.00000
    231      -2.8384      1.00000
    232      -2.8329      1.00000
    233      -2.7276      1.00000
    234      -2.7256      1.00000
    235      -2.6549      1.00000
    236      -2.6139      1.00000
    237      -2.5117      1.00000
    238      -2.4716      1.00000
    239      -2.4367      1.00000
    240      -2.3955      1.00000
    241      -2.3508      1.00000
    242      -2.2983      1.00000
    243      -2.2538      1.00000
    244      -2.2469      1.00000
    245      -2.1911      1.00000
    246      -2.0860      1.00000
    247      -2.0710      1.00000
    248      -2.0344      1.00000
    249      -2.0244      1.00000
    250      -2.0164      1.00000
    251      -2.0028      1.00000
    252      -1.9637      1.00000
    253      -1.9586      1.00000
    254      -1.9483      1.00000
    255      -1.9444      1.00000
    256      -1.9411      1.00000
    257      -1.9216      1.00000
    258      -1.9212      1.00000
    259      -1.9189      1.00000
    260      -1.9056      1.00000
    261      -1.8783      1.00000
    262      -1.8751      1.00000
    263      -1.8716      1.00000
    264      -1.8663      1.00000
    265      -1.8660      1.00000
    266      -1.8466      1.00000
    267      -1.8105      1.00000
    268      -1.8048      1.00000
    269      -1.8005      1.00000
    270      -1.7521      1.00000
    271      -1.7306      1.00000
    272      -1.6811      1.00000
    273      -1.6547      1.00000
    274      -1.6546      1.00000
    275      -1.6159      1.00000
    276      -1.5285      1.00000
    277      -1.5218      1.00000
    278      -1.4977      1.00000
    279      -1.4775      1.00000
    280      -1.4483      1.00000
    281      -1.4479      1.00000
    282      -1.4278      1.00000
    283      -1.3925      1.00000
    284      -1.3867      1.00000
    285      -1.3707      1.00000
    286      -1.3443      1.00000
    287      -1.3308      1.00000
    288      -1.3143      1.00000
    289      -1.3102      1.00000
    290      -1.2672      1.00000
    291      -1.2641      1.00000
    292      -1.2555      1.00000
    293      -1.2354      1.00000
    294      -1.2132      1.00000
    295      -1.2110      1.00000
    296      -1.2101      1.00000
    297      -1.1887      1.00000
    298      -1.1608      1.00000
    299      -1.1542      1.00000
    300      -1.1499      1.00000
    301      -1.1453      1.00000
    302      -1.1422      1.00000
    303      -1.1262      1.00000
    304      -1.1180      1.00000
    305      -1.1159      1.00000
    306      -1.1061      1.00000
    307      -1.0992      1.00000
    308      -1.0926      1.00000
    309      -1.0773      1.00000
    310      -1.0561      1.00000
    311      -1.0518      1.00000
    312      -1.0491      1.00000
    313      -1.0437      1.00000
    314      -1.0309      1.00000
    315      -1.0045      1.00000
    316      -1.0044      1.00000
    317      -1.0032      1.00000
    318      -0.9824      1.00000
    319      -0.9229      1.00000
    320      -0.8604      1.00000
    321      -0.8483      1.00000
    322      -0.8428      1.00000
    323      -0.8231      1.00000
    324      -0.7459      1.00000
    325      -0.7306      1.00000
    326      -0.7251      1.00000
    327      -0.5172      1.00000
    328      -0.5079      1.00000
    329      -0.4653      1.00000
    330      -0.3525      1.00000
    331      -0.2957      1.00000
    332      -0.2513      1.00000
    333      -0.2509      1.00000
    334      -0.2114      1.00000
    335      -0.1950      1.00000
    336      -0.1802      1.00000
    337      -0.1538      1.00000
    338      -0.1478      1.00000
    339      -0.1279      1.00000
    340      -0.1262      1.00000
    341      -0.1228      1.00000
    342      -0.1219      1.00000
    343      -0.1181      1.00000
    344      -0.1023      1.00000
    345      -0.0997      1.00000
    346      -0.0505      1.00000
    347       0.0044      1.00000
    348       0.0071      1.00000
    349       0.0238      1.00000
    350       0.1388      1.00000
    351       0.2130      1.00000
    352       0.3017      1.00000
    353       0.3267      1.00000
    354       0.3693      1.00000
    355       0.3790      1.00000
    356       0.4020      1.00000
    357       0.4116      1.00000
    358       0.4202      1.00000
    359       0.4489      1.00000
    360       0.4560      1.00000
    361       0.4597      1.00000
    362       0.4622      1.00000
    363       0.4738      1.00000
    364       0.5048      1.00000
    365       0.5140      1.00000
    366       0.5351      1.00000
    367       0.5404      1.00000
    368       0.5741      1.00000
    369       0.6231      1.00000
    370       0.6306      1.00000
    371       0.6626      1.00000
    372       0.6918      1.00000
    373       0.7026      1.00000
    374       0.7455      1.00000
    375       0.7599      1.00000
    376       0.7821      1.00000
    377       0.8586      1.00000
    378       0.8702      1.00000
    379       0.9643      1.00000
    380       1.0147      1.00000
    381       1.0812      1.00000
    382       1.0842      1.00000
    383       1.1093      1.00000
    384       1.1193      1.00000
    385       1.1556      1.00000
    386       1.1740      1.00000
    387       1.1825      1.00000
    388       1.2198      1.00000
    389       1.2399      1.00000
    390       1.2427      1.00000
    391       1.2599      1.00000
    392       1.2648      1.00000
    393       1.2666      1.00000
    394       1.2778      1.00000
    395       1.2787      1.00000
    396       1.2938      1.00000
    397       1.3063      1.00000
    398       1.3217      1.00000
    399       1.3594      1.00000
    400       1.3600      1.00000
    401       1.3699      1.00000
    402       1.3733      1.00000
    403       1.4133      1.00000
    404       1.4213      1.00000
    405       1.4336      1.00000
    406       1.4522      1.00000
    407       1.4550      1.00000
    408       1.4577      1.00000
    409       1.4865      1.00000
    410       1.5154      1.00000
    411       1.5622      1.00000
    412       1.6312      1.00000
    413       1.6538      1.00000
    414       1.6639      1.00000
    415       1.7664      1.00000
    416       1.8517      1.00000
    417       1.8519      1.00000
    418       1.8539      1.00000
    419       1.8967      1.00000
    420       1.9064      1.00000
    421       1.9083      1.00000
    422       1.9415      1.00000
    423       2.0058      1.00000
    424       2.0077      1.00000
    425       2.0299      1.00000
    426       2.0360      1.00000
    427       2.0366      1.00000
    428       2.0377      1.00000
    429       5.9081      0.00000
    430       6.2785      0.00000
    431       6.3539      0.00000
    432       6.7212      0.00000
    433       6.8167      0.00000
    434       6.8469      0.00000
    435       6.8477      0.00000
    436       6.8883      0.00000
    437       6.8964      0.00000
    438       6.9014      0.00000
    439       6.9147      0.00000
    440       6.9329      0.00000
    441       7.0041      0.00000
    442       7.0094      0.00000
    443       7.0202      0.00000
    444       7.0313      0.00000
    445       7.0411      0.00000
    446       7.0607      0.00000
    447       7.0812      0.00000
    448       7.0874      0.00000
    449       7.1083      0.00000
    450       7.1174      0.00000
    451       7.1231      0.00000
    452       7.1252      0.00000
    453       7.1509      0.00000
    454       7.1553      0.00000
    455       7.1803      0.00000
    456       7.2088      0.00000
    457       7.2108      0.00000
    458       7.2167      0.00000
    459       7.2271      0.00000
    460       7.2498      0.00000
    461       7.2520      0.00000
    462       7.2723      0.00000
    463       7.2913      0.00000
    464       7.3213      0.00000
    465       7.3347      0.00000
    466       7.3368      0.00000
    467       7.3621      0.00000
    468       7.3837      0.00000
    469       7.4030      0.00000
    470       7.4273      0.00000
    471       7.4428      0.00000
    472       7.4433      0.00000
    473       7.4594      0.00000
    474       7.4612      0.00000
    475       7.4634      0.00000
    476       7.4691      0.00000
    477       7.4733      0.00000
    478       7.4791      0.00000
    479       7.4823      0.00000
    480       7.4955      0.00000
    481       7.5195      0.00000
    482       7.5280      0.00000
    483       7.5283      0.00000
    484       7.5299      0.00000
    485       7.5556      0.00000
    486       7.5558      0.00000
    487       7.6262      0.00000
    488       7.6341      0.00000
    489       7.6708      0.00000
    490       7.6732      0.00000
    491       7.7124      0.00000
    492       7.7360      0.00000
    493       7.7625      0.00000
    494       7.7780      0.00000
    495       7.7792      0.00000
    496       7.8131      0.00000
    497       7.8377      0.00000
    498       7.8551      0.00000
    499       7.8874      0.00000
    500       7.9153      0.00000
    501       7.9200      0.00000
    502       7.9525      0.00000
    503       7.9711      0.00000
    504       7.9777      0.00000
    505       7.9816      0.00000
    506       8.0541      0.00000
    507       8.0583      0.00000
    508       8.1510      0.00000
    509       8.1838      0.00000
    510       8.1950      0.00000
    511       8.2536      0.00000
    512       8.2648      0.00000
    513       8.3045      0.00000
    514       8.3448      0.00000
    515       8.3579      0.00000
    516       8.3679      0.00000
    517       8.3956      0.00000
    518       8.3966      0.00000
    519       8.4013      0.00000
    520       8.4130      0.00000
    521       8.4183      0.00000
    522       8.4259      0.00000
    523       8.4676      0.00000
    524       8.4837      0.00000
    525       8.5019      0.00000
    526       8.5379      0.00000
    527       8.5400      0.00000
    528       8.5952      0.00000
    529       8.6373      0.00000
    530       8.6384      0.00000
    531       8.6979      0.00000
    532       8.7382      0.00000
    533       8.7619      0.00000
    534       8.7673      0.00000
    535       8.8418      0.00000
    536       8.9151      0.00000
    537       9.0677      0.00000
    538       9.0786      0.00000
    539       9.1028      0.00000
    540       9.1277      0.00000
    541       9.1365      0.00000
    542       9.2001      0.00000
    543       9.2203      0.00000
    544       9.2474      0.00000
    545       9.2603      0.00000
    546       9.5704      0.00000
    547       9.6453      0.00000
    548       9.6945      0.00000
    549       9.7333      0.00000
    550       9.7477      0.00000
    551       9.7531      0.00000
    552       9.7634      0.00000
    553       9.8061      0.00000
    554       9.8133      0.00000
    555       9.8176      0.00000
    556       9.8415      0.00000
    557       9.8519      0.00000
    558       9.8973      0.00000
    559       9.9349      0.00000
    560       9.9620      0.00000
    561      10.0002      0.00000
    562      10.0263      0.00000
    563      10.0374      0.00000
    564      10.0492      0.00000
    565      10.0505      0.00000
    566      10.0889      0.00000
    567      10.1157      0.00000
    568      10.1416      0.00000
 Fermi energy:         2.3908474302

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5479      1.00000
      2     -58.5387      1.00000
      3     -58.5383      1.00000
      4     -58.5072      1.00000
      5     -58.5037      1.00000
      6     -58.5008      1.00000
      7     -58.4968      1.00000
      8     -58.4936      1.00000
      9     -58.4897      1.00000
     10     -58.4882      1.00000
     11     -58.4874      1.00000
     12     -58.4853      1.00000
     13     -58.4826      1.00000
     14     -58.4798      1.00000
     15     -58.4797      1.00000
     16     -58.4774      1.00000
     17     -58.4762      1.00000
     18     -58.4742      1.00000
     19     -58.4736      1.00000
     20     -58.4721      1.00000
     21     -58.4686      1.00000
     22     -58.4650      1.00000
     23     -58.4637      1.00000
     24     -58.4625      1.00000
     25     -58.4586      1.00000
     26     -58.4480      1.00000
     27     -58.4401      1.00000
     28     -58.4385      1.00000
     29     -58.3916      1.00000
     30     -58.3901      1.00000
     31     -58.2831      1.00000
     32     -58.2060      1.00000
     33     -58.2051      1.00000
     34     -58.1046      1.00000
     35     -58.1039      1.00000
     36     -33.3388      1.00000
     37     -33.3276      1.00000
     38     -33.3234      1.00000
     39     -33.3215      1.00000
     40     -33.3178      1.00000
     41     -33.3118      1.00000
     42     -33.3084      1.00000
     43     -33.2990      1.00000
     44     -33.2865      1.00000
     45     -33.2681      1.00000
     46     -33.2641      1.00000
     47     -33.2629      1.00000
     48     -33.2620      1.00000
     49     -33.2491      1.00000
     50     -33.2491      1.00000
     51     -33.2390      1.00000
     52     -33.2387      1.00000
     53     -33.2324      1.00000
     54     -33.2219      1.00000
     55     -33.2162      1.00000
     56     -33.2087      1.00000
     57     -33.2040      1.00000
     58     -33.2010      1.00000
     59     -33.1960      1.00000
     60     -33.1860      1.00000
     61     -33.1795      1.00000
     62     -33.1769      1.00000
     63     -33.1631      1.00000
     64     -33.1546      1.00000
     65     -33.1391      1.00000
     66     -33.1384      1.00000
     67     -33.1351      1.00000
     68     -33.1307      1.00000
     69     -33.1297      1.00000
     70     -33.1266      1.00000
     71     -33.1241      1.00000
     72     -33.1168      1.00000
     73     -33.1070      1.00000
     74     -33.1057      1.00000
     75     -33.1052      1.00000
     76     -33.1042      1.00000
     77     -33.1034      1.00000
     78     -33.1021      1.00000
     79     -33.0988      1.00000
     80     -33.0959      1.00000
     81     -33.0939      1.00000
     82     -33.0887      1.00000
     83     -33.0884      1.00000
     84     -33.0882      1.00000
     85     -33.0840      1.00000
     86     -33.0804      1.00000
     87     -33.0790      1.00000
     88     -33.0735      1.00000
     89     -33.0562      1.00000
     90     -33.0506      1.00000
     91     -33.0492      1.00000
     92     -33.0479      1.00000
     93     -33.0475      1.00000
     94     -33.0462      1.00000
     95     -33.0427      1.00000
     96     -33.0367      1.00000
     97     -33.0360      1.00000
     98     -33.0357      1.00000
     99     -33.0247      1.00000
    100     -33.0215      1.00000
    101     -33.0076      1.00000
    102     -33.0057      1.00000
    103     -32.9976      1.00000
    104     -32.9971      1.00000
    105     -32.9910      1.00000
    106     -32.9879      1.00000
    107     -32.9828      1.00000
    108     -32.9820      1.00000
    109     -32.9780      1.00000
    110     -32.9733      1.00000
    111     -32.9713      1.00000
    112     -32.9673      1.00000
    113     -32.9606      1.00000
    114     -32.9602      1.00000
    115     -32.9555      1.00000
    116     -32.9511      1.00000
    117     -32.9510      1.00000
    118     -32.9506      1.00000
    119     -32.9483      1.00000
    120     -32.9447      1.00000
    121     -32.9399      1.00000
    122     -32.9373      1.00000
    123     -32.9245      1.00000
    124     -32.9157      1.00000
    125     -32.9107      1.00000
    126     -32.9050      1.00000
    127     -32.8983      1.00000
    128     -32.8963      1.00000
    129     -32.8931      1.00000
    130     -32.8494      1.00000
    131     -32.8128      1.00000
    132     -32.8073      1.00000
    133     -32.7810      1.00000
    134     -32.7682      1.00000
    135     -32.7279      1.00000
    136     -32.7108      1.00000
    137     -32.6727      1.00000
    138     -32.6703      1.00000
    139     -32.6524      1.00000
    140     -32.6414      1.00000
    141     -17.2019      1.00000
    142     -16.8320      1.00000
    143     -16.8159      1.00000
    144     -16.8115      1.00000
    145     -16.7494      1.00000
    146     -16.6071      1.00000
    147     -16.5831      1.00000
    148     -16.5815      1.00000
    149     -16.5619      1.00000
    150     -16.5036      1.00000
    151     -16.4592      1.00000
    152     -16.3081      1.00000
    153     -16.2938      1.00000
    154     -16.2523      1.00000
    155     -16.1810      1.00000
    156     -16.0933      1.00000
    157     -16.0006      1.00000
    158     -15.9974      1.00000
    159     -15.9844      1.00000
    160     -15.9772      1.00000
    161     -15.9710      1.00000
    162     -15.9660      1.00000
    163     -15.9552      1.00000
    164     -15.9471      1.00000
    165     -15.9408      1.00000
    166     -15.9322      1.00000
    167     -15.9225      1.00000
    168     -15.9179      1.00000
    169     -15.9111      1.00000
    170     -15.9102      1.00000
    171     -15.8937      1.00000
    172     -15.8868      1.00000
    173     -15.8821      1.00000
    174     -15.8728      1.00000
    175     -15.8537      1.00000
    176     -15.8371      1.00000
    177     -15.7990      1.00000
    178     -15.7507      1.00000
    179     -15.7379      1.00000
    180     -15.7158      1.00000
    181     -15.6944      1.00000
    182     -15.6849      1.00000
    183     -15.6769      1.00000
    184     -15.6567      1.00000
    185     -15.6184      1.00000
    186     -15.6175      1.00000
    187     -15.6091      1.00000
    188     -15.6053      1.00000
    189     -15.5906      1.00000
    190     -15.5848      1.00000
    191     -15.5470      1.00000
    192     -15.5454      1.00000
    193     -15.5452      1.00000
    194     -15.5421      1.00000
    195     -15.5388      1.00000
    196     -15.5342      1.00000
    197     -15.5092      1.00000
    198     -15.5064      1.00000
    199     -15.5029      1.00000
    200     -15.4859      1.00000
    201     -15.4647      1.00000
    202     -15.4372      1.00000
    203     -15.3986      1.00000
    204     -15.3975      1.00000
    205     -15.3888      1.00000
    206     -15.3787      1.00000
    207     -15.0447      1.00000
    208     -15.0270      1.00000
    209     -14.8301      1.00000
    210     -14.6366      1.00000
    211     -14.5148      1.00000
    212     -14.4078      1.00000
    213      -3.0578      1.00000
    214      -3.0497      1.00000
    215      -3.0287      1.00000
    216      -3.0245      1.00000
    217      -3.0178      1.00000
    218      -2.9994      1.00000
    219      -2.9761      1.00000
    220      -2.9710      1.00000
    221      -2.9656      1.00000
    222      -2.9620      1.00000
    223      -2.9412      1.00000
    224      -2.9362      1.00000
    225      -2.9342      1.00000
    226      -2.9131      1.00000
    227      -2.9037      1.00000
    228      -2.8790      1.00000
    229      -2.8131      1.00000
    230      -2.8102      1.00000
    231      -2.8097      1.00000
    232      -2.7202      1.00000
    233      -2.6964      1.00000
    234      -2.5616      1.00000
    235      -2.5430      1.00000
    236      -2.4308      1.00000
    237      -2.3816      1.00000
    238      -2.3795      1.00000
    239      -2.3759      1.00000
    240      -2.3547      1.00000
    241      -2.2680      1.00000
    242      -2.2308      1.00000
    243      -2.2253      1.00000
    244      -2.2147      1.00000
    245      -2.0997      1.00000
    246      -2.0291      1.00000
    247      -1.9931      1.00000
    248      -1.9544      1.00000
    249      -1.9503      1.00000
    250      -1.9418      1.00000
    251      -1.9406      1.00000
    252      -1.9300      1.00000
    253      -1.9265      1.00000
    254      -1.9150      1.00000
    255      -1.9139      1.00000
    256      -1.9059      1.00000
    257      -1.9056      1.00000
    258      -1.8732      1.00000
    259      -1.8675      1.00000
    260      -1.8654      1.00000
    261      -1.8217      1.00000
    262      -1.8172      1.00000
    263      -1.8084      1.00000
    264      -1.7895      1.00000
    265      -1.7656      1.00000
    266      -1.7517      1.00000
    267      -1.7403      1.00000
    268      -1.6956      1.00000
    269      -1.6522      1.00000
    270      -1.6453      1.00000
    271      -1.6365      1.00000
    272      -1.6249      1.00000
    273      -1.6134      1.00000
    274      -1.5050      1.00000
    275      -1.4466      1.00000
    276      -1.4370      1.00000
    277      -1.4091      1.00000
    278      -1.3797      1.00000
    279      -1.3692      1.00000
    280      -1.3569      1.00000
    281      -1.3340      1.00000
    282      -1.3210      1.00000
    283      -1.2875      1.00000
    284      -1.2860      1.00000
    285      -1.2821      1.00000
    286      -1.2754      1.00000
    287      -1.2511      1.00000
    288      -1.2432      1.00000
    289      -1.2175      1.00000
    290      -1.2118      1.00000
    291      -1.2116      1.00000
    292      -1.2089      1.00000
    293      -1.1878      1.00000
    294      -1.1581      1.00000
    295      -1.1532      1.00000
    296      -1.1494      1.00000
    297      -1.1323      1.00000
    298      -1.1274      1.00000
    299      -1.1147      1.00000
    300      -1.1044      1.00000
    301      -1.0943      1.00000
    302      -1.0872      1.00000
    303      -1.0798      1.00000
    304      -1.0779      1.00000
    305      -1.0617      1.00000
    306      -1.0401      1.00000
    307      -1.0278      1.00000
    308      -1.0259      1.00000
    309      -1.0111      1.00000
    310      -1.0070      1.00000
    311      -1.0053      1.00000
    312      -0.9935      1.00000
    313      -0.9551      1.00000
    314      -0.9049      1.00000
    315      -0.8989      1.00000
    316      -0.8758      1.00000
    317      -0.8439      1.00000
    318      -0.8346      1.00000
    319      -0.8233      1.00000
    320      -0.7672      1.00000
    321      -0.7386      1.00000
    322      -0.6879      1.00000
    323      -0.6025      1.00000
    324      -0.6023      1.00000
    325      -0.5478      1.00000
    326      -0.3304      1.00000
    327      -0.2554      1.00000
    328      -0.2459      1.00000
    329      -0.2424      1.00000
    330      -0.2224      1.00000
    331      -0.2199      1.00000
    332      -0.1864      1.00000
    333      -0.1583      1.00000
    334      -0.1384      1.00000
    335      -0.1285      1.00000
    336      -0.1183      1.00000
    337      -0.1182      1.00000
    338      -0.1168      1.00000
    339      -0.1148      1.00000
    340      -0.0905      1.00000
    341      -0.0389      1.00000
    342      -0.0376      1.00000
    343       0.0384      1.00000
    344       0.0465      1.00000
    345       0.0756      1.00000
    346       0.1624      1.00000
    347       0.2111      1.00000
    348       0.3439      1.00000
    349       0.3827      1.00000
    350       0.3975      1.00000
    351       0.4201      1.00000
    352       0.4383      1.00000
    353       0.4427      1.00000
    354       0.4501      1.00000
    355       0.4603      1.00000
    356       0.4659      1.00000
    357       0.4789      1.00000
    358       0.5015      1.00000
    359       0.5388      1.00000
    360       0.5474      1.00000
    361       0.5570      1.00000
    362       0.5734      1.00000
    363       0.5898      1.00000
    364       0.6342      1.00000
    365       0.6780      1.00000
    366       0.6825      1.00000
    367       0.6997      1.00000
    368       0.7170      1.00000
    369       0.7929      1.00000
    370       0.7944      1.00000
    371       0.8037      1.00000
    372       0.8577      1.00000
    373       0.8680      1.00000
    374       0.9472      1.00000
    375       0.9742      1.00000
    376       1.0944      1.00000
    377       1.1035      1.00000
    378       1.1372      1.00000
    379       1.1616      1.00000
    380       1.1763      1.00000
    381       1.1820      1.00000
    382       1.2295      1.00000
    383       1.2349      1.00000
    384       1.2482      1.00000
    385       1.2682      1.00000
    386       1.2689      1.00000
    387       1.2701      1.00000
    388       1.2872      1.00000
    389       1.2903      1.00000
    390       1.3134      1.00000
    391       1.3284      1.00000
    392       1.3290      1.00000
    393       1.3344      1.00000
    394       1.3638      1.00000
    395       1.3642      1.00000
    396       1.3766      1.00000
    397       1.3835      1.00000
    398       1.4224      1.00000
    399       1.4674      1.00000
    400       1.4752      1.00000
    401       1.4876      1.00000
    402       1.5191      1.00000
    403       1.5418      1.00000
    404       1.5640      1.00000
    405       1.5821      1.00000
    406       1.5888      1.00000
    407       1.6235      1.00000
    408       1.6984      1.00000
    409       1.7055      1.00000
    410       1.7227      1.00000
    411       1.7796      1.00000
    412       1.8590      1.00000
    413       1.8604      1.00000
    414       1.9073      1.00000
    415       1.9101      1.00000
    416       1.9250      1.00000
    417       1.9985      1.00000
    418       2.0072      1.00000
    419       2.0124      1.00000
    420       2.0452      1.00000
    421       2.0895      1.00000
    422       2.0925      1.00000
    423       2.1301      1.00000
    424       2.1506      1.00000
    425       4.6754      0.00000
    426       4.7623      0.00000
    427       4.7710      0.00000
    428       4.8467      0.00000
    429       5.9076      0.00000
    430       6.2665      0.00000
    431       6.3775      0.00000
    432       6.7205      0.00000
    433       6.8110      0.00000
    434       6.8420      0.00000
    435       6.8599      0.00000
    436       6.8846      0.00000
    437       6.8981      0.00000
    438       6.9152      0.00000
    439       6.9313      0.00000
    440       6.9318      0.00000
    441       6.9984      0.00000
    442       7.0184      0.00000
    443       7.0288      0.00000
    444       7.0335      0.00000
    445       7.0380      0.00000
    446       7.0700      0.00000
    447       7.0883      0.00000
    448       7.0940      0.00000
    449       7.1214      0.00000
    450       7.1260      0.00000
    451       7.1280      0.00000
    452       7.1491      0.00000
    453       7.1550      0.00000
    454       7.1577      0.00000
    455       7.1830      0.00000
    456       7.2091      0.00000
    457       7.2156      0.00000
    458       7.2490      0.00000
    459       7.2540      0.00000
    460       7.2640      0.00000
    461       7.2836      0.00000
    462       7.2855      0.00000
    463       7.2903      0.00000
    464       7.3220      0.00000
    465       7.3334      0.00000
    466       7.3485      0.00000
    467       7.3588      0.00000
    468       7.3791      0.00000
    469       7.4078      0.00000
    470       7.4224      0.00000
    471       7.4423      0.00000
    472       7.4522      0.00000
    473       7.4640      0.00000
    474       7.4669      0.00000
    475       7.4684      0.00000
    476       7.4797      0.00000
    477       7.4965      0.00000
    478       7.5047      0.00000
    479       7.5051      0.00000
    480       7.5174      0.00000
    481       7.5211      0.00000
    482       7.5319      0.00000
    483       7.5404      0.00000
    484       7.5581      0.00000
    485       7.5646      0.00000
    486       7.5986      0.00000
    487       7.6583      0.00000
    488       7.6703      0.00000
    489       7.7074      0.00000
    490       7.7138      0.00000
    491       7.7608      0.00000
    492       7.7610      0.00000
    493       7.7760      0.00000
    494       7.7813      0.00000
    495       7.7925      0.00000
    496       7.8376      0.00000
    497       7.8892      0.00000
    498       7.8936      0.00000
    499       7.9177      0.00000
    500       7.9218      0.00000
    501       7.9258      0.00000
    502       7.9547      0.00000
    503       7.9961      0.00000
    504       8.0174      0.00000
    505       8.0655      0.00000
    506       8.0673      0.00000
    507       8.1587      0.00000
    508       8.2016      0.00000
    509       8.2082      0.00000
    510       8.2602      0.00000
    511       8.2852      0.00000
    512       8.3058      0.00000
    513       8.3226      0.00000
    514       8.3446      0.00000
    515       8.3638      0.00000
    516       8.3687      0.00000
    517       8.3937      0.00000
    518       8.4061      0.00000
    519       8.4088      0.00000
    520       8.4200      0.00000
    521       8.4243      0.00000
    522       8.4333      0.00000
    523       8.4697      0.00000
    524       8.4878      0.00000
    525       8.5047      0.00000
    526       8.5335      0.00000
    527       8.5989      0.00000
    528       8.6427      0.00000
    529       8.6612      0.00000
    530       8.6692      0.00000
    531       8.7088      0.00000
    532       8.7497      0.00000
    533       8.7700      0.00000
    534       8.7761      0.00000
    535       8.8505      0.00000
    536       8.9239      0.00000
    537       9.0673      0.00000
    538       9.0816      0.00000
    539       9.1163      0.00000
    540       9.1287      0.00000
    541       9.1366      0.00000
    542       9.2014      0.00000
    543       9.2288      0.00000
    544       9.2476      0.00000
    545       9.3044      0.00000
    546       9.5839      0.00000
    547       9.6460      0.00000
    548       9.7043      0.00000
    549       9.7439      0.00000
    550       9.7501      0.00000
    551       9.7721      0.00000
    552       9.7793      0.00000
    553       9.8173      0.00000
    554       9.8204      0.00000
    555       9.8288      0.00000
    556       9.8459      0.00000
    557       9.8521      0.00000
    558       9.9033      0.00000
    559       9.9564      0.00000
    560       9.9857      0.00000
    561      10.0115      0.00000
    562      10.0302      0.00000
    563      10.0463      0.00000
    564      10.0526      0.00000
    565      10.0545      0.00000
    566      10.0937      0.00000
    567      10.1161      0.00000
    568      10.1443      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
 -4.760 -19.261   0.013   0.013   0.000  -0.016  -0.013  -0.000
-19.261   7.217   0.007   0.003   0.000   0.002   0.002   0.000
  0.013   0.007 -23.169   0.014  -0.001   7.560  -0.010   0.000
  0.013   0.003   0.014 -23.232  -0.000  -0.010   7.604   0.000
  0.000   0.000  -0.001  -0.000 -23.243   0.000   0.000   7.611
 -0.016   0.002   7.560  -0.010   0.000   6.379   0.005  -0.000
 -0.013   0.002  -0.010   7.604   0.000   0.005   6.364  -0.000
 -0.000   0.000   0.000   0.000   7.611  -0.000  -0.000   6.357
 -0.000  -0.000   0.000  -0.000   0.010  -0.000  -0.000  -0.007
  0.006   0.007   0.024   0.011  -0.000  -0.010  -0.008  -0.000
 -0.006  -0.009  -0.010   0.008  -0.000   0.006  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.002  -0.000  -0.000  -0.005
 -0.023  -0.011  -0.019  -0.011   0.001   0.011   0.002  -0.000
 -0.000  -0.000   0.000  -0.000   0.013  -0.000   0.000  -0.009
  0.007   0.008   0.030   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.011  -0.013   0.010  -0.000   0.008  -0.008   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.028  -0.013  -0.023  -0.014   0.001   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.761 -19.258   0.015   0.013   0.000  -0.017  -0.013  -0.000
-19.258   7.214   0.006   0.003   0.000   0.002   0.002   0.000
  0.015   0.006 -23.167   0.014  -0.001   7.559  -0.011   0.000
  0.013   0.003   0.014 -23.231  -0.000  -0.011   7.603   0.000
  0.000   0.000  -0.001  -0.000 -23.242   0.000   0.000   7.610
 -0.017   0.002   7.559  -0.011   0.000   6.379   0.005  -0.000
 -0.013   0.002  -0.011   7.603   0.000   0.005   6.364  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010  -0.000   0.000  -0.007
  0.006   0.007   0.026   0.011  -0.000  -0.011  -0.008   0.000
 -0.006  -0.009  -0.011   0.007  -0.000   0.007  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.005
 -0.023  -0.010  -0.021  -0.012   0.001   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012  -0.000   0.000  -0.009
  0.008   0.008   0.031   0.014  -0.000  -0.014  -0.010   0.000
 -0.008  -0.010  -0.014   0.009  -0.000   0.008  -0.008   0.000
 -0.000  -0.000  -0.000   0.000   0.002   0.000  -0.000  -0.006
 -0.029  -0.012  -0.026  -0.015   0.001   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.016  -0.008  -0.000  -0.023   0.000  -0.014   0.008
 -0.138   1.532  -0.003  -0.001  -0.000  -0.041   0.000  -0.002  -0.004   0.200  -0.206  -0.006  -0.185   0.003  -0.122   0.127
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.001  -0.070   0.015   0.000   0.033  -0.001   0.062  -0.013
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.082  -0.000   0.000  -0.004   0.015  -0.000   0.057  -0.000   0.003  -0.014
 -0.000  -0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000   0.001   0.050  -0.002  -0.004  -0.000  -0.000
 -0.000  -0.041  -0.080   0.001  -0.000   0.232   0.006  -0.000   0.005  -0.430   0.074   0.002   0.149  -0.003   0.270  -0.043
  0.000   0.000   0.001  -0.082  -0.000   0.006   0.193  -0.000   0.002  -0.037   0.045  -0.002   0.275  -0.001   0.025  -0.026
 -0.000  -0.002  -0.000  -0.000  -0.083  -0.000  -0.000   0.206  -0.011   0.002   0.003   0.317  -0.010   0.005  -0.001  -0.002
 -0.000  -0.004   0.001   0.000   0.003   0.005   0.002  -0.011   2.848  -0.018   0.007   0.182   0.041  -1.689   0.012  -0.005
  0.016   0.200  -0.070  -0.004   0.000  -0.430  -0.037   0.002  -0.018   3.929  -0.236  -0.005  -0.551   0.011  -2.441   0.133
 -0.008  -0.206   0.015   0.015   0.001   0.074   0.045   0.003   0.007  -0.236   8.599   0.021   0.313  -0.005   0.131  -5.582
 -0.000  -0.006   0.000  -0.000   0.050   0.002  -0.002   0.317   0.182  -0.005   0.021   3.280  -0.013  -0.113   0.003  -0.014
 -0.023  -0.185   0.033   0.057  -0.002   0.149   0.275  -0.010   0.041  -0.551   0.313  -0.013  10.009  -0.028   0.350  -0.197
  0.000   0.003  -0.001  -0.000  -0.004  -0.003  -0.001   0.005  -1.689   0.011  -0.005  -0.113  -0.028   1.004  -0.008   0.003
 -0.014  -0.122   0.062   0.003  -0.000   0.270   0.025  -0.001   0.012  -2.441   0.131   0.003   0.350  -0.008   1.538  -0.080
  0.008   0.127  -0.013  -0.014  -0.000  -0.043  -0.026  -0.002  -0.005   0.133  -5.582  -0.014  -0.197   0.003  -0.080   3.669
  0.000   0.004  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.113   0.003  -0.014  -2.083   0.009   0.071  -0.002   0.009
  0.021   0.107  -0.027  -0.050   0.002  -0.093  -0.194   0.007  -0.028   0.350  -0.197   0.009  -6.595   0.020  -0.232   0.129
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.007  -0.000  -0.015   0.000  -0.006   0.004
  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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.004  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.010  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.007   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.010   0.006   0.000   0.015  -0.000   0.006  -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
 -0.001  -0.015   0.002   0.001  -0.000   0.008   0.003  -0.000   0.001  -0.022   0.015   0.000   0.031  -0.000   0.014  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.014  -0.009  -0.000  -0.018   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.658  10.200
    2        2.227   6.315   1.658  10.200
    3        2.235   6.327   1.649  10.212
    4        2.229   6.319   1.618  10.166
    5        2.230   6.319   1.618  10.167
    6        2.235   6.327   1.649  10.212
    7        2.230   6.319   1.618  10.167
    8        2.229   6.319   1.617  10.166
    9        2.240   6.332   1.691  10.262
   10        2.240   6.332   1.691  10.262
   11        2.238   6.339   1.646  10.222
   12        2.230   6.320   1.622  10.171
   13        2.229   6.318   1.620  10.167
   14        2.229   6.317   1.616  10.161
   15        2.229   6.318   1.620  10.167
   16        2.230   6.320   1.622  10.171
   17        2.229   6.316   1.616  10.161
   18        2.230   6.319   1.626  10.176
   19        2.230   6.318   1.624  10.172
   20        2.232   6.324   1.623  10.179
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.230   6.321   1.620  10.171
   24        2.230   6.318   1.624  10.172
   25        2.230   6.319   1.626  10.176
   26        2.232   6.324   1.623  10.179
   27        2.234   6.322   1.634  10.190
   28        2.229   6.318   1.617  10.165
   29        2.229   6.319   1.618  10.166
   30        2.231   6.317   1.620  10.167
   31        2.230   6.320   1.621  10.171
   32        2.230   6.320   1.621  10.171
   33        2.234   6.322   1.634  10.190
   34        2.229   6.319   1.618  10.166
   35        2.229   6.318   1.617  10.165
   36        1.603   3.311   0.000   4.914
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.576   3.550   0.000   5.126
   40        1.576   3.551   0.000   5.127
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.551   0.000   5.127
   45        1.597   3.472   0.000   5.069
   46        1.597   3.472   0.000   5.069
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.540   0.000   5.116
   50        1.576   3.551   0.000   5.127
   51        1.576   3.540   0.000   5.116
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.294   0.000   4.895
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.552   0.000   5.129
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.552   0.000   5.129
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.128
   63        1.608   3.248   0.000   4.856
   64        1.577   3.554   0.000   5.131
   65        1.577   3.555   0.000   5.131
   66        1.578   3.566   0.000   5.144
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.125
   69        1.608   3.248   0.000   4.856
   70        1.577   3.555   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.577   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.550   0.000   5.126
   76        1.576   3.550   0.000   5.126
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.577   3.547   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.550   0.000   5.126
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.132
   89        1.577   3.555   0.000   5.131
   90        1.576   3.554   0.000   5.130
   91        1.576   3.553   0.000   5.129
   92        1.576   3.553   0.000   5.129
   93        1.577   3.549   0.000   5.126
   94        1.577   3.549   0.000   5.125
   95        1.576   3.551   0.000   5.127
   96        1.576   3.553   0.000   5.129
   97        1.576   3.554   0.000   5.130
   98        1.576   3.553   0.000   5.129
   99        1.578   3.546   0.000   5.124
  100        1.578   3.546   0.000   5.124
  101        1.576   3.554   0.000   5.130
  102        1.577   3.550   0.000   5.127
  103        1.576   3.549   0.000   5.126
  104        1.576   3.549   0.000   5.125
  105        1.576   3.549   0.000   5.126
  106        1.577   3.551   0.000   5.127
  107        1.576   3.549   0.000   5.125
--------------------------------------------------
tot        191.746 475.645  57.042 724.432



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.004
    2        0.001   0.002   0.002   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.058   0.000   0.061
   46        0.003   0.058   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.723   0.000   0.737
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.013   0.000   0.013
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.013   0.000   0.013
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.751   0.000   0.765
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.000   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.752   0.000   0.765
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.009   0.000   0.009
   73        0.000   0.009   0.000   0.009
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.009   0.000   0.009
   79        0.000   0.009   0.000   0.009
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.029
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.029
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.022   0.000   0.022
  100        0.001   0.022   0.000   0.022
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.379  -0.231   3.207
 
    CHARGE:  cpu time    0.1183: real time    0.1185
    FORLOC:  cpu time    0.0330: real time    0.0332
    FORHF :  cpu time  118.4314: real time  119.3193
    FORNL :  cpu time    0.8595: real time    0.8597
    STRESS:  cpu time    2.6358: real time    2.6634
    FORCOR:  cpu time    0.3486: real time    0.3508
    FORHAR:  cpu time    0.0458: 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  -21657.34975-21536.26975-14679.66134    -5.45008     0.58464     0.29330
  Hartree  7191.70082  7200.80335 11714.20891    -2.80922     0.33208     0.14495
  E(xc)   -3309.31444 -3309.52437 -3308.29330    -0.00842     0.00076     0.00045
  Local     144.15844    50.48004-11248.45123     8.21475    -0.91598    -0.43650
  n-local -1025.60563 -1019.82367 -1022.20863     0.01853    -0.00788    -0.01577
  augment  2313.38254  2309.85352  2304.83619    -0.04560     0.00614     0.00378
  Kinetic 15846.91324 15813.09561 15744.28823     0.08066     0.00448     0.00542
  Fock    -2678.13299 -2679.00438 -2680.08470     0.05541    -0.03022    -0.02456
  -------------------------------------------------------------------------------------
  Total      -5.00454    -1.14642    -6.12264     0.05602    -0.02598    -0.02893
  in kB      -6.53037    -1.49595    -7.98937     0.07310    -0.03390    -0.03775
  external pressure =       -5.34 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
 -----------------------------------------------------------------------------------------------
   -.933E+00 0.101E+03 -.339E+02   0.948E+00 -.101E+03 0.345E+02   -.264E-01 -.126E+01 -.402E+00   0.273E-02 0.372E-02 0.349E-02
   0.854E+00 -.101E+03 -.338E+02   -.865E+00 0.101E+03 0.344E+02   0.261E-01 0.126E+01 -.401E+00   -.292E-02 -.402E-02 0.320E-02
   0.131E+03 -.198E+00 -.322E+02   -.131E+03 0.254E+00 0.319E+02   0.383E+00 0.777E-02 -.413E+00   0.209E-01 0.218E-02 0.306E-02
   0.216E+02 0.471E+02 0.155E+01   -.218E+02 -.471E+02 -.160E+01   -.153E+00 0.154E+00 0.828E-01   0.138E-01 0.147E-02 0.193E-02
   0.222E+02 -.461E+02 0.124E+01   -.223E+02 0.460E+02 -.129E+01   -.131E+00 -.115E+00 0.946E-01   0.152E-01 -.316E-02 0.191E-02
   -.131E+03 0.211E+00 -.323E+02   0.131E+03 -.269E+00 0.319E+02   -.386E+00 -.337E-02 -.412E+00   -.209E-01 -.170E-02 0.308E-02
   -.221E+02 0.461E+02 0.126E+01   0.222E+02 -.460E+02 -.131E+01   0.131E+00 0.115E+00 0.949E-01   -.151E-01 0.297E-02 0.193E-02
   -.216E+02 -.472E+02 0.151E+01   0.218E+02 0.471E+02 -.156E+01   0.153E+00 -.154E+00 0.821E-01   -.138E-01 -.176E-02 0.182E-02
   -.406E+00 -.195E+03 -.929E+02   0.364E+00 0.195E+03 0.946E+02   -.226E-01 -.885E+00 0.247E+01   -.221E-02 -.640E-02 -.212E-01
   0.328E+00 0.195E+03 -.932E+02   -.287E+00 -.195E+03 0.948E+02   0.211E-01 0.883E+00 0.247E+01   0.223E-02 0.671E-02 -.212E-01
   -.394E-01 -.219E-01 -.116E+02   0.398E-01 0.204E-01 0.122E+02   -.735E-03 0.490E-03 0.360E+00   -.676E-04 -.116E-03 -.842E-02
   0.457E+02 -.415E+02 -.511E+02   -.459E+02 0.415E+02 0.509E+02   -.208E+00 -.150E+00 -.475E+00   0.140E-01 0.242E-02 -.126E-01
   0.467E+02 0.392E+02 -.519E+02   -.469E+02 -.392E+02 0.517E+02   -.174E+00 0.920E-01 -.489E+00   0.123E-01 -.104E-02 -.128E-01
   0.110E+02 -.744E+00 -.170E+02   -.111E+02 0.714E+00 0.168E+02   -.407E-01 -.258E-01 -.115E+00   0.573E-02 -.168E-02 -.856E-02
   -.468E+02 -.391E+02 -.519E+02   0.470E+02 0.391E+02 0.516E+02   0.174E+00 -.915E-01 -.489E+00   -.122E-01 0.113E-02 -.127E-01
   -.457E+02 0.415E+02 -.511E+02   0.459E+02 -.415E+02 0.509E+02   0.207E+00 0.150E+00 -.474E+00   -.141E-01 -.217E-02 -.127E-01
   -.110E+02 0.755E+00 -.170E+02   0.111E+02 -.726E+00 0.168E+02   0.389E-01 0.278E-01 -.116E+00   -.567E-02 0.129E-02 -.848E-02
   0.256E+02 -.521E+02 0.983E+01   -.261E+02 0.517E+02 -.949E+01   -.544E+00 -.428E+00 0.241E+00   0.122E-01 0.188E-02 -.824E-03
   0.247E+02 0.521E+02 0.103E+02   -.252E+02 -.517E+02 -.994E+01   -.551E+00 0.426E+00 0.253E+00   0.129E-01 -.114E-02 -.774E-03
   0.901E+00 0.111E-02 0.760E+01   -.975E+00 -.158E-01 -.758E+01   -.211E+00 -.124E-02 -.172E-01   0.707E-02 -.157E-02 -.106E-03
   -.181E+00 -.208E+02 0.121E+02   0.221E+00 0.206E+02 -.120E+02   -.217E-01 -.279E+00 0.179E+00   0.128E-02 0.499E-02 -.601E-02
   0.219E+00 0.208E+02 0.120E+02   -.259E+00 -.206E+02 -.119E+02   0.185E-01 0.277E+00 0.180E+00   -.122E-02 -.472E-02 -.595E-02
   -.882E-02 -.192E-01 0.575E+01   0.105E-01 0.193E-01 -.568E+01   0.224E-01 -.435E-02 0.587E-01   0.307E-04 -.252E-03 -.242E-02
   -.247E+02 -.520E+02 0.102E+02   0.252E+02 0.516E+02 -.982E+01   0.552E+00 -.433E+00 0.253E+00   -.128E-01 0.127E-02 -.704E-03
   -.257E+02 0.522E+02 0.981E+01   0.262E+02 -.518E+02 -.947E+01   0.541E+00 0.430E+00 0.239E+00   -.123E-01 -.176E-02 -.874E-03
   -.791E+00 -.709E-01 0.761E+01   0.865E+00 0.860E-01 -.759E+01   0.215E+00 -.194E-02 -.197E-01   -.713E-02 0.125E-02 -.562E-04
   0.141E+03 -.197E+00 0.225E+03   -.141E+03 0.205E+00 -.225E+03   0.677E+00 -.585E-02 0.130E+01   0.143E-01 0.239E-02 0.166E-01
   0.317E+02 0.587E+02 0.262E+02   -.318E+02 -.588E+02 -.265E+02   -.763E-01 -.811E-01 -.200E+00   0.824E-02 0.103E-02 0.144E-01
   0.332E+02 -.579E+02 0.267E+02   -.332E+02 0.580E+02 -.269E+02   -.270E-01 0.634E-01 -.182E+00   0.733E-02 -.214E-02 0.141E-01
   0.154E-01 -.349E-01 0.532E+02   -.178E-01 0.358E-01 -.529E+02   -.688E-03 -.352E-03 0.815E+00   -.221E-04 0.258E-03 0.665E-02
   -.849E+00 0.236E+02 0.113E+02   0.807E+00 -.236E+02 -.114E+02   -.303E-01 0.244E-02 -.126E+00   -.104E-02 -.392E-02 0.779E-02
   0.839E+00 -.236E+02 0.113E+02   -.797E+00 0.237E+02 -.113E+02   0.301E-01 -.260E-02 -.126E+00   0.107E-02 0.372E-02 0.776E-02
   -.141E+03 0.181E+00 0.225E+03   0.141E+03 -.193E+00 -.225E+03   -.677E+00 -.396E-03 0.131E+01   -.144E-01 -.179E-02 0.166E-01
   -.332E+02 0.579E+02 0.267E+02   0.332E+02 -.579E+02 -.269E+02   0.270E-01 -.642E-01 -.182E+00   -.733E-02 0.190E-02 0.139E-01
   -.317E+02 -.587E+02 0.262E+02   0.318E+02 0.588E+02 -.264E+02   0.764E-01 0.818E-01 -.200E+00   -.826E-02 -.129E-02 0.145E-01
   -.343E-01 0.472E-01 -.112E+03   0.394E-01 -.472E-01 0.113E+03   -.446E-02 -.475E-03 -.102E+01   -.503E-04 0.324E-04 -.194E-01
   0.932E+00 0.348E+02 0.781E+02   -.104E+01 -.343E+02 -.851E+02   0.958E-01 -.445E+00 0.612E+01   -.334E-04 -.348E-03 -.509E-02
   -.989E+00 -.349E+02 0.782E+02   0.110E+01 0.344E+02 -.852E+02   -.100E+00 0.442E+00 0.613E+01   -.435E-04 0.181E-03 -.518E-02
   0.356E+02 0.429E+00 0.851E+02   -.350E+02 -.510E+00 -.935E+02   -.586E+00 0.666E-01 0.729E+01   0.247E-02 0.106E-02 -.552E-02
   0.500E+01 0.159E+02 0.853E+02   -.449E+01 -.157E+02 -.921E+02   -.422E+00 -.109E+00 0.595E+01   0.225E-02 -.835E-03 -.560E-02
   0.468E+01 -.134E+02 0.853E+02   -.415E+01 0.131E+02 -.920E+02   -.453E+00 0.241E+00 0.589E+01   0.384E-02 -.184E-03 -.498E-02
   -.357E+02 -.454E+00 0.851E+02   0.350E+02 0.539E+00 -.934E+02   0.579E+00 -.706E-01 0.729E+01   -.246E-02 -.884E-03 -.555E-02
   -.468E+01 0.133E+02 0.853E+02   0.415E+01 -.130E+02 -.920E+02   0.452E+00 -.246E+00 0.590E+01   -.386E-02 0.129E-03 -.501E-02
   -.501E+01 -.160E+02 0.854E+02   0.451E+01 0.158E+02 -.922E+02   0.421E+00 0.100E+00 0.595E+01   -.216E-02 0.702E-03 -.558E-02
   0.139E+01 -.306E+03 -.213E+03   -.161E+01 0.324E+03 0.229E+03   0.199E+00 -.155E+02 -.140E+02   -.421E-02 -.913E-02 -.117E-02
   -.144E+01 0.306E+03 -.212E+03   0.166E+01 -.324E+03 0.228E+03   -.201E+00 0.156E+02 -.140E+02   0.419E-02 0.928E-02 -.801E-03
   -.904E-02 0.122E+00 -.119E+03   0.100E-01 -.137E+00 0.127E+03   -.966E-03 0.125E-01 -.711E+01   -.581E-04 -.518E-04 -.383E-02
   0.573E+02 -.218E+02 -.105E+03   -.588E+02 0.211E+02 0.112E+03   0.122E+01 0.647E+00 -.592E+01   0.205E-01 -.173E-03 0.897E-03
   0.568E+02 0.199E+02 -.105E+03   -.581E+02 -.191E+02 0.111E+03   0.114E+01 -.767E+00 -.595E+01   0.195E-01 0.158E-02 0.113E-02
   0.617E+01 -.463E+00 -.994E+02   -.623E+01 0.534E+00 0.106E+03   0.455E-01 -.601E-01 -.599E+01   0.886E-02 -.582E-03 -.229E-02
   -.568E+02 -.199E+02 -.105E+03   0.582E+02 0.191E+02 0.111E+03   -.114E+01 0.766E+00 -.596E+01   -.195E-01 -.156E-02 0.108E-02
   -.574E+02 0.218E+02 -.105E+03   0.588E+02 -.211E+02 0.112E+03   -.122E+01 -.650E+00 -.592E+01   -.204E-01 0.282E-03 0.944E-03
   -.616E+01 0.455E+00 -.994E+02   0.622E+01 -.526E+00 0.106E+03   -.441E-01 0.607E-01 -.599E+01   -.880E-02 0.392E-03 -.233E-02
   -.643E-02 -.139E-01 0.153E+03   0.601E-02 0.137E-01 -.155E+03   -.127E-03 0.231E-03 0.191E+01   0.494E-04 0.830E-04 0.187E-01
   0.478E+00 0.455E+02 -.754E+02   -.530E+00 -.455E+02 0.825E+02   0.363E-01 0.164E-03 -.617E+01   0.682E-03 0.251E-02 0.872E-02
   -.497E+00 -.455E+02 -.755E+02   0.549E+00 0.455E+02 0.826E+02   -.359E-01 -.485E-02 -.617E+01   -.724E-03 -.269E-02 0.877E-02
   0.349E+02 0.181E+00 -.478E+02   -.337E+02 -.178E+00 0.516E+02   -.954E+00 -.845E-02 -.326E+01   0.734E-02 -.576E-03 0.905E-02
   0.167E+02 0.171E+02 -.939E+02   -.171E+02 -.171E+02 0.101E+03   0.323E+00 0.238E-01 -.659E+01   0.462E-02 -.332E-02 0.545E-02
   0.150E+02 -.169E+02 -.944E+02   -.152E+02 0.169E+02 0.102E+03   0.190E+00 -.103E-01 -.662E+01   0.579E-02 0.133E-02 0.511E-02
   -.349E+02 -.198E+00 -.477E+02   0.337E+02 0.198E+00 0.515E+02   0.950E+00 0.637E-02 -.326E+01   -.733E-02 0.864E-03 0.909E-02
   -.149E+02 0.169E+02 -.944E+02   0.152E+02 -.169E+02 0.102E+03   -.188E+00 0.129E-01 -.662E+01   -.577E-02 -.142E-02 0.512E-02
   -.166E+02 -.171E+02 -.938E+02   0.171E+02 0.171E+02 0.101E+03   -.319E+00 -.236E-01 -.659E+01   -.460E-02 0.320E-02 0.540E-02
   0.260E+03 0.345E-01 0.110E+03   -.278E+03 -.607E-01 -.122E+03   0.155E+02 0.113E-01 0.103E+02   0.159E-01 0.190E-03 0.925E-02
   0.297E+02 0.380E+02 0.102E+03   -.305E+02 -.377E+02 -.110E+03   0.653E+00 -.293E+00 0.665E+01   0.525E-02 -.125E-02 0.139E-02
   0.285E+02 -.400E+02 0.102E+03   -.291E+02 0.398E+02 -.109E+03   0.533E+00 0.117E+00 0.662E+01   0.471E-02 -.144E-02 0.186E-02
   0.725E-01 0.449E-02 0.682E+02   -.808E-01 -.578E-02 -.717E+02   0.693E-02 0.115E-02 0.312E+01   -.718E-05 0.106E-03 0.703E-02
   0.467E+00 0.217E+02 0.104E+03   -.492E+00 -.222E+02 -.112E+03   0.205E-01 0.407E+00 0.660E+01   -.282E-03 0.390E-02 0.145E-02
   -.506E+00 -.217E+02 0.104E+03   0.532E+00 0.222E+02 -.112E+03   -.208E-01 -.408E+00 0.660E+01   0.309E-03 -.399E-02 0.143E-02
   -.260E+03 -.653E-01 0.110E+03   0.278E+03 0.896E-01 -.122E+03   -.155E+02 -.923E-02 0.103E+02   -.159E-01 -.304E-03 0.929E-02
   -.285E+02 0.399E+02 0.102E+03   0.291E+02 -.397E+02 -.110E+03   -.533E+00 -.122E+00 0.663E+01   -.470E-02 0.132E-02 0.183E-02
   -.296E+02 -.381E+02 0.102E+03   0.304E+02 0.377E+02 -.110E+03   -.651E+00 0.284E+00 0.665E+01   -.530E-02 0.105E-02 0.133E-02
   0.319E+02 -.381E+02 0.144E+03   -.320E+02 0.382E+02 -.151E+03   0.749E-01 -.147E+00 0.621E+01   0.224E-02 0.151E-02 0.790E-02
   0.311E+02 0.376E+02 0.144E+03   -.310E+02 -.377E+02 -.151E+03   -.650E-02 0.155E+00 0.624E+01   0.227E-02 -.962E-03 0.702E-02
   0.524E+01 0.805E+00 0.112E+03   -.504E+01 -.868E+00 -.119E+03   -.171E+00 0.447E-01 0.630E+01   0.188E-02 -.240E-03 0.502E-02
   -.681E+00 -.960E+01 0.111E+03   0.766E+00 0.946E+01 -.119E+03   -.851E-01 0.155E+00 0.632E+01   0.744E-03 0.168E-02 0.654E-03
   0.714E+00 0.966E+01 0.111E+03   -.802E+00 -.953E+01 -.119E+03   0.880E-01 -.149E+00 0.633E+01   -.723E-03 -.155E-02 0.672E-03
   -.588E-02 -.854E-02 0.104E+03   0.621E-02 0.917E-02 -.111E+03   -.309E-03 -.412E-03 0.618E+01   -.482E-05 -.121E-03 0.250E-02
   -.311E+02 -.376E+02 0.144E+03   0.310E+02 0.377E+02 -.151E+03   0.635E-02 -.154E+00 0.624E+01   -.230E-02 0.108E-02 0.705E-02
   -.320E+02 0.382E+02 0.144E+03   0.320E+02 -.383E+02 -.151E+03   -.792E-01 0.151E+00 0.622E+01   -.228E-02 -.147E-02 0.783E-02
   -.521E+01 -.830E+00 0.112E+03   0.501E+01 0.895E+00 -.119E+03   0.174E+00 -.463E-01 0.629E+01   -.188E-02 0.434E-04 0.498E-02
   0.219E+02 -.831E+00 -.110E+03   -.221E+02 0.861E+00 0.120E+03   0.198E+00 -.606E-02 -.851E+01   0.560E-02 0.646E-03 0.486E-02
   0.398E+01 0.137E+02 -.842E+02   -.363E+01 -.129E+02 0.907E+02   -.323E+00 -.821E+00 -.572E+01   0.686E-02 -.277E-02 -.110E-02
   0.424E+01 -.129E+02 -.841E+02   -.390E+01 0.120E+02 0.907E+02   -.311E+00 0.835E+00 -.570E+01   0.613E-02 0.242E-02 -.202E-02
   0.201E-01 0.198E-01 -.110E+03   -.214E-01 -.209E-01 0.119E+03   0.129E-02 0.461E-03 -.799E+01   0.340E-04 0.133E-03 0.982E-03
   0.180E+00 0.468E+01 -.909E+02   -.201E+00 -.414E+01 0.976E+02   0.242E-01 -.473E+00 -.584E+01   -.873E-03 -.284E-02 -.167E-02
   -.176E+00 -.467E+01 -.909E+02   0.197E+00 0.413E+01 0.976E+02   -.243E-01 0.476E+00 -.584E+01   0.918E-03 0.272E-02 -.171E-02
   -.219E+02 0.902E+00 -.110E+03   0.222E+02 -.933E+00 0.120E+03   -.201E+00 0.608E-02 -.853E+01   -.564E-02 -.423E-03 0.483E-02
   -.424E+01 0.128E+02 -.841E+02   0.389E+01 -.119E+02 0.906E+02   0.311E+00 -.840E+00 -.570E+01   -.621E-02 -.254E-02 -.206E-02
   -.394E+01 -.138E+02 -.842E+02   0.357E+01 0.129E+02 0.907E+02   0.329E+00 0.824E+00 -.572E+01   -.682E-02 0.267E-02 -.107E-02
   0.425E+02 -.442E+02 -.136E+03   -.438E+02 0.446E+02 0.143E+03   0.117E+01 -.429E+00 -.638E+01   0.812E-02 0.543E-02 -.126E-01
   0.402E+02 0.430E+02 -.136E+03   -.414E+02 -.434E+02 0.143E+03   0.102E+01 0.357E+00 -.640E+01   0.814E-02 -.535E-02 -.109E-01
   0.530E+01 0.828E+00 -.109E+03   -.565E+01 -.898E+00 0.116E+03   0.324E+00 0.666E-01 -.633E+01   0.443E-02 -.793E-03 -.402E-02
   -.298E+00 -.947E+01 -.121E+03   0.271E+00 0.970E+01 0.129E+03   0.380E-01 -.294E+00 -.740E+01   0.439E-03 0.587E-02 -.478E-02
   0.352E+00 0.948E+01 -.121E+03   -.332E+00 -.972E+01 0.129E+03   -.303E-01 0.295E+00 -.740E+01   -.428E-03 -.574E-02 -.476E-02
   -.154E-01 0.810E-02 -.107E+03   0.160E-01 -.955E-02 0.115E+03   0.310E-04 0.148E-02 -.647E+01   0.334E-04 -.128E-03 -.321E-02
   -.402E+02 -.430E+02 -.136E+03   0.413E+02 0.434E+02 0.143E+03   -.101E+01 -.355E+00 -.640E+01   -.813E-02 0.541E-02 -.109E-01
   -.423E+02 0.442E+02 -.136E+03   0.436E+02 -.446E+02 0.143E+03   -.116E+01 0.431E+00 -.638E+01   -.812E-02 -.530E-02 -.125E-01
   -.524E+01 -.849E+00 -.109E+03   0.558E+01 0.917E+00 0.116E+03   -.320E+00 -.643E-01 -.633E+01   -.448E-02 0.631E-03 -.397E-02
   0.678E+00 -.413E+02 0.595E+02   -.696E+00 0.427E+02 -.630E+02   -.118E-01 -.118E+01 0.302E+01   -.261E-03 -.201E-02 0.271E-02
   -.634E+00 0.413E+02 0.597E+02   0.647E+00 -.427E+02 -.633E+02   0.138E-01 0.118E+01 0.304E+01   0.268E-03 0.209E-02 0.262E-02
   -.114E+00 -.246E-01 0.961E+02   0.125E+00 0.247E-01 -.103E+03   -.946E-02 0.109E-04 0.589E+01   -.374E-04 -.721E-04 0.528E-03
   0.216E+02 -.207E+02 0.111E+03   -.224E+02 0.215E+02 -.119E+03   0.674E+00 -.712E+00 0.753E+01   0.408E-02 0.134E-03 -.501E-02
   0.224E+02 0.203E+02 0.111E+03   -.233E+02 -.211E+02 -.120E+03   0.686E+00 0.684E+00 0.760E+01   0.313E-02 0.605E-03 -.586E-02
   0.822E+01 0.816E-01 0.102E+03   -.866E+01 -.859E-01 -.109E+03   0.397E+00 0.665E-02 0.653E+01   0.106E-02 -.110E-02 -.138E-02
   -.225E+02 -.203E+02 0.111E+03   0.234E+02 0.210E+02 -.120E+03   -.691E+00 -.683E+00 0.760E+01   -.308E-02 -.483E-03 -.587E-02
   -.215E+02 0.207E+02 0.111E+03   0.223E+02 -.215E+02 -.119E+03   -.667E+00 0.711E+00 0.752E+01   -.409E-02 -.125E-04 -.506E-02
   -.835E+01 -.984E-01 0.102E+03   0.880E+01 0.102E+00 -.110E+03   -.410E+00 -.597E-02 0.653E+01   -.105E-02 0.855E-03 -.135E-02
 -----------------------------------------------------------------------------------------------
   -.671E-02 -.439E-02 0.155E+02   -.380E-12 -.135E-12 0.540E-12   0.143E-01 -.198E-01 -.313E+01   -.128E-03 -.557E-03 -.323E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     -0.00001      5.64160      2.38883         0.039360     -0.078599      0.087340
     -0.00006      9.45308      2.38897        -0.036141      0.081630      0.088113
      3.83513      1.88822      2.33981        -0.066653      0.039238      0.001282
      3.77019      5.66938      2.40166        -0.006080     -0.054967     -0.020573
      3.76697      9.43310      2.40264         0.018863      0.011098     -0.025494
      7.48614      1.88572      2.33982         0.072747     -0.038489      0.003475
      7.55445      5.66220      2.40263        -0.020534     -0.011641     -0.026158
      7.55126      9.42580      2.40160         0.004732      0.057236     -0.019395
     -0.00197     -0.07492      0.12365        -0.014954     -0.000265      0.036210
      0.00165      3.84886      0.12263         0.018111      0.001353      0.044208
      0.00001      7.54765      0.00109         0.000148     -0.001102     -0.134281
      3.75371     -0.01185     -0.02598         0.058086      0.070560      0.141607
      3.75866      3.78599     -0.02694         0.041015     -0.051294      0.144153
      3.77229      7.54890     -0.00388        -0.011724     -0.015009     -0.073181
      7.56258     -0.01193     -0.02681        -0.037832      0.046861      0.140943
      7.56763      3.78565     -0.02591        -0.058548     -0.067099      0.140398
      7.54918      7.54651     -0.00398         0.009579      0.013234     -0.075156
      1.84874     -0.03184      7.20692         0.009148      0.043094     -0.116015
      1.84868      3.80582      7.20601         0.031521     -0.034823     -0.102513
      1.87641      7.54829      7.18157         0.085710     -0.003844      0.059624
      5.65788     -0.02159      7.20674         0.027315      0.035773     -0.077466
      5.66353      3.79535      7.20667        -0.030350     -0.036270     -0.076543
      5.66079      7.54761      7.18613         0.016144     -0.003232      0.036723
      9.47297     -0.03213      7.20612        -0.036475      0.029562     -0.101100
      9.47231      3.80582      7.20662        -0.002977     -0.042611     -0.113345
      9.44548      7.54689      7.18158        -0.089754      0.002306      0.057104
      1.96742      1.88638      4.86101         0.139024      0.004011     -0.175024
      1.88577      5.65998      4.78167        -0.012187      0.004846     -0.001661
      1.88453      9.43573      4.78181        -0.026270     -0.001171      0.014675
      5.66084      1.88677      4.85210        -0.003014      0.003253     -0.198861
      5.66114      5.66203      4.78590        -0.013209     -0.045489      0.039264
      5.66024      9.43324      4.78588         0.013500      0.043981      0.039631
      9.35393      1.88735      4.86148        -0.136334     -0.008134     -0.182773
      9.43692      5.65954      4.78161         0.025271      0.003094      0.017734
      9.43556      9.43527      4.78167         0.013465     -0.005008     -0.001172
      0.00010      1.88700      0.20085        -0.000179     -0.000359     -0.089714
     -0.00378      5.70686      0.36694         0.000007      0.051919      0.060078
      0.00382      9.38835      0.36704         0.000005     -0.048312      0.061524
      3.81098      1.88864      0.39105        -0.021782     -0.003783     -0.023562
      3.78633      5.66175      0.41962         0.021259     -0.003991     -0.007890
      3.78436      9.43775      0.42040         0.017944     -0.027626     -0.026061
      7.51054      1.88520      0.39103         0.020570      0.004058     -0.023446
      7.53711      5.65748      0.42035        -0.018100      0.028360     -0.025769
      7.53510      9.43349      0.41963        -0.021534      0.004668     -0.007636
     -0.01084     -0.07657      1.91916         0.015049      0.013499     -0.035934
      0.01075      3.85056      1.91849        -0.015537     -0.017364     -0.030769
     -0.00001      7.54760      1.96795        -0.000347      0.000058     -0.189042
      3.71407      0.01141      1.99272        -0.050342      0.030578     -0.011061
      3.71914      3.76492      1.99483        -0.061971     -0.023109     -0.037322
      3.77162      7.55017      1.98667         0.000269      0.001189     -0.006993
      7.60234      0.00890      1.99485         0.060889      0.023434     -0.038006
      7.60745      3.76242      1.99268         0.049332     -0.030298     -0.011170
      7.54980      7.54505      1.98668        -0.000417     -0.000498     -0.007012
     -0.00007      1.88690      4.58416        -0.000651      0.000304      0.066400
      0.00193      5.65764      4.38360        -0.010972      0.007899      0.029364
     -0.00194      9.43758      4.38360         0.010589     -0.008484      0.030098
      3.78399      1.88621      4.36790         0.159904     -0.008017      0.056200
      3.78306      5.66564      4.38202        -0.042103      0.022396     -0.028692
      3.77924      9.43187      4.38071        -0.033468     -0.019924     -0.019990
      7.53759      1.88761      4.36793        -0.162090      0.008309      0.056050
      7.54220      5.66331      4.38071         0.032840      0.020552     -0.020506
      7.53836      9.42960      4.38206         0.042063     -0.022208     -0.029755
      1.88056      1.89029      2.74730        -0.029349     -0.015432      0.193128
      1.89810      5.67441      2.81930        -0.020491      0.028786     -0.021978
      1.89285      9.43030      2.81796         0.009124     -0.048656     -0.016444
      5.66076      1.88689      2.79566        -0.000541      0.000266      0.153366
      5.66267      5.64017      2.80424        -0.002039     -0.030220     -0.011599
      5.65872      9.45510      2.80426         0.003438      0.030408     -0.011863
      9.44114      1.88348      2.74716         0.025250      0.016090      0.195613
      9.42855      5.66498      2.81794        -0.008725      0.048592     -0.016679
      9.42340      9.42092      2.81930         0.018099     -0.029555     -0.022265
      1.90965     -0.00440      5.19174         0.035780     -0.063665      0.034256
      1.91292      3.77769      5.19152         0.027342      0.080467      0.038610
      1.89356      7.54927      5.21201         0.008880     -0.012841     -0.079260
      5.66232     -0.00297      5.21132        -0.012188      0.040201      0.003402
      5.65910      3.77678      5.21132         0.012335     -0.040468      0.003606
      5.66073      7.54763      5.20371        -0.000188      0.000178      0.010551
      9.40850     -0.00395      5.19149        -0.027501     -0.080024      0.040371
      9.41182      3.77834      5.19175        -0.036635      0.062711      0.034653
      9.42790      7.54593      5.21204        -0.008832      0.012936     -0.079890
      1.88250      1.88602      6.75888         0.016793      0.024352      0.108199
      1.88324      5.66208      6.78168        -0.005138     -0.117925     -0.026382
      1.88265      9.43505      6.78199        -0.003550      0.091145     -0.022855
      5.66073      1.88691      6.77802         0.000054     -0.000353      0.003250
      5.66150      5.66032      6.77881         0.004952     -0.009597      0.016508
      5.65994      9.43493      6.77880        -0.005447      0.010122      0.016591
      9.43889      1.88781      6.75892        -0.017293     -0.025126      0.109861
      9.43881      5.66020      6.78199         0.003042     -0.090611     -0.022979
      9.43819      9.43310      6.78165         0.005306      0.120087     -0.025701
      1.88229     -0.02766      9.16852         0.026033     -0.060131     -0.022989
      1.88340      3.80485      9.16561         0.040033      0.056398     -0.012694
      1.89377      7.54573      9.15585         0.028235      0.006009      0.043986
      5.65843     -0.00930      9.17010         0.017581     -0.096503      0.018934
      5.66299      3.78313      9.17008        -0.016461      0.096542      0.018293
      5.66069      7.54763      9.16545         0.000551      0.000248      0.019928
      9.43806     -0.03103      9.16574        -0.040276     -0.055949     -0.012590
      9.43910      3.80149      9.16833        -0.028864      0.060309     -0.023329
      9.42775      7.54951      9.15583        -0.029003     -0.005404      0.044606
      0.00074      0.02229      7.56397        -0.032721      0.001179     -0.011717
     -0.00073      3.75154      7.56404         0.029825     -0.000873     -0.012700
      0.00003      7.54761      7.56542         0.000534      0.000195      0.114671
      3.76937      0.01123      7.60390        -0.035070     -0.016816     -0.028039
      3.77267      3.76348      7.60411        -0.052168      0.014020     -0.021037
      3.77604      7.54836      7.59504         0.016173      0.002247      0.033688
      7.54874      0.01035      7.60413         0.053248     -0.013608     -0.019781
      7.55205      3.76263      7.60385         0.034764      0.016762     -0.028840
      7.54544      7.54687      7.59504        -0.016820     -0.001826      0.034384
 -----------------------------------------------------------------------------------
    total drift:                                0.015978     -0.014513     -0.357748


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.97590077 eV

  energy  without entropy=    -1172.97590077  energy(sigma->0) =    -1172.97590077
 
 d Force = 0.6002494E-02[-0.164E-02, 0.136E-01]  d Energy = 0.5593035E-02 0.409E-03
 d Force =-0.1471391E+02[-0.149E+02,-0.145E+02]  d Ewald  =-0.1471389E+02-0.158E-04


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


    POTLOK:  cpu time    2.7803: real time    2.7855


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




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


    WAVPRE:  cpu time    0.0374: real time    2.1230
    FEWALD:  cpu time    0.0031: real time    0.0031

 real space projection operators:
  total allocation   :      26246.98 KBytes
  max/ min on nodes  :       2194.88       2173.23

    ORTHCH:  cpu time    0.3220: real time    0.3287
     LOOP+:  cpu time  566.4711: real time  574.4343


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


    POTLOK:  cpu time    0.3159: real time    0.3294
    SETDIJ:  cpu time    2.4468: real time    2.4613
     EDDAV:  cpu time   59.0438: real time   59.6217
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1231: real time    0.1240
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   61.9345: real time   62.5412

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.3857379E-01  (-0.2253247E+00)
 number of electron     851.9999725 magnetization       3.9999993
 augmentation part      163.9543743 magnetization       0.8741517

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.85927441
  -exchange      EXHF   =      2657.71147568
  -V(xc)+E(xc)   XCENC  =      3212.51832744
  PAW double counting   =    103457.76925830  -102505.58515012
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.70097378
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93732620 eV

  energy without entropy =    -1172.93732620  energy(sigma->0) =    -1172.93732620
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3226: real time    0.3239
    SETDIJ:  cpu time    2.4374: real time    2.4669
     EDDAV:  cpu time   61.1561: real time   62.2336
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1247: real time    0.1247
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   64.0435: real time   65.1519

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.4937681E-01  (-0.2545750E-01)
 number of electron     851.9999728 magnetization       3.9999992
 augmentation part      163.9560974 magnetization       0.8736029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.75022119
  -exchange      EXHF   =      2657.71876401
  -V(xc)+E(xc)   XCENC  =      3212.51382283
  PAW double counting   =    103458.07323145  -102505.88970720
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.86160360
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.98670301 eV

  energy without entropy =    -1172.98670301  energy(sigma->0) =    -1172.98670301
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3495: real time    0.3511
    SETDIJ:  cpu time    2.4537: real time    2.5112
     EDDAV:  cpu time   60.7970: real time   61.2108
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1228: real time    0.1229
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   63.7259: real time   64.1988

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.3712817E-02  (-0.2698689E-02)
 number of electron     851.9999730 magnetization       3.9999993
 augmentation part      163.9562177 magnetization       0.8733719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.82847246
  -exchange      EXHF   =      2657.73080039
  -V(xc)+E(xc)   XCENC  =      3212.51502604
  PAW double counting   =    103457.49955513  -102505.31682725
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.79950837
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99041583 eV

  energy without entropy =    -1172.99041583  energy(sigma->0) =    -1172.99041583
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3615: real time    0.3899
    SETDIJ:  cpu time    2.4684: real time    2.4746
     EDDAV:  cpu time   59.9644: real time   60.3076
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1228
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.9178: real time   63.2972

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) : 0.1733353E-03  (-0.1706051E-03)
 number of electron     851.9999731 magnetization       3.9999992
 augmentation part      163.9561196 magnetization       0.8735660

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.87875927
  -exchange      EXHF   =      2657.72727444
  -V(xc)+E(xc)   XCENC  =      3212.51533737
  PAW double counting   =    103457.11604993  -102504.93554289
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.74361277
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99024249 eV

  energy without entropy =    -1172.99024249  energy(sigma->0) =    -1172.99024249
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3211
    SETDIJ:  cpu time    2.4180: real time    2.4427
     EDDAV:  cpu time   60.9697: real time   63.0183
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1179: real time    0.1205
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.8243: real time   65.9049

 eigenvalue-minimisations  :  2928
 total energy-change (2. order) : 0.6392233E-04  (-0.3311400E-04)
 number of electron     851.9999732 magnetization       3.9999992
 augmentation part      163.9562446 magnetization       0.8736140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.89741697
  -exchange      EXHF   =      2657.72539481
  -V(xc)+E(xc)   XCENC  =      3212.51551511
  PAW double counting   =    103456.92653513  -102504.74737046
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.72184688
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99017857 eV

  energy without entropy =    -1172.99017857  energy(sigma->0) =    -1172.99017857
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     18(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3208: real time    0.3249
    SETDIJ:  cpu time    2.4525: real time    2.4549
     EDDAV:  cpu time   59.6022: real time   60.3282
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.3763: real time   63.1089

 eigenvalue-minimisations  :  2640
 total energy-change (2. order) : 0.6903399E-05  (-0.9736551E-05)
 number of electron     851.9999732 magnetization       3.9999992
 augmentation part      163.9562446 magnetization       0.8736140

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57868.60811219
  -Hartree energ DENC   =    -26110.90192649
  -exchange      EXHF   =      2657.72562854
  -V(xc)+E(xc)   XCENC  =      3212.51554609
  PAW double counting   =    103456.81666219  -102504.64062346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.71446922
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99017167 eV

  energy without entropy =    -1172.99017167  energy(sigma->0) =    -1172.99017167
  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 -72.2187       2 -72.2189       3 -72.4196       4 -72.5280       5 -72.5242
       6 -72.4195       7 -72.5244       8 -72.5281       9 -72.0671      10 -72.0679
      11 -72.2825      12 -72.5146      13 -72.5218      14 -72.5177      15 -72.5215
      16 -72.5146      17 -72.5184      18 -72.4976      19 -72.5023      20 -72.4965
      21 -72.5227      22 -72.5231      23 -72.5029      24 -72.5023      25 -72.4976
      26 -72.4974      27 -72.5606      28 -72.5112      29 -72.5087      30 -72.5876
      31 -72.5183      32 -72.5180      33 -72.5600      34 -72.5088      35 -72.5115
      36 -65.0170      37 -64.1828      38 -64.1824      39 -64.2455      40 -64.2021
      41 -64.2004      42 -64.2456      43 -64.2005      44 -64.2023      45 -63.8944
      46 -63.8950      47 -63.8305      48 -64.2514      49 -64.2491      50 -64.1972
      51 -64.2484      52 -64.2518      53 -64.1973      54 -65.2124      55 -64.1498
      56 -64.1499      57 -64.3409      58 -64.1836      59 -64.1839      60 -64.3411
      61 -64.1840      62 -64.1835      63 -65.0394      64 -64.1894      65 -64.1900
      66 -64.3666      67 -64.2037      68 -64.2035      69 -65.0377      70 -64.1903
      71 -64.1896      72 -64.1846      73 -64.1851      74 -64.1651      75 -64.1985
      76 -64.1984      77 -64.1820      78 -64.1854      79 -64.1845      80 -64.1658
      81 -64.3663      82 -64.2441      83 -64.2442      84 -64.2636      85 -64.2296
      86 -64.2288      87 -64.3663      88 -64.2455      89 -64.2449      90 -64.1657
      91 -64.1693      92 -64.1538      93 -64.1637      94 -64.1638      95 -64.1701
      96 -64.1693      97 -64.1658      98 -64.1542      99 -64.1178     100 -64.1175
     101 -64.1457     102 -64.1990     103 -64.1925     104 -64.1593     105 -64.1918
     106 -64.1992     107 -64.1623
 
 
 
 E-fermi :   2.3888     XC(G=0):  -8.7458     alpha+bet :-12.3988

 Fermi energy:         2.3888088819

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5517      1.00000
      2     -58.5104      1.00000
      3     -58.5094      1.00000
      4     -58.5064      1.00000
      5     -58.5029      1.00000
      6     -58.4981      1.00000
      7     -58.4930      1.00000
      8     -58.4922      1.00000
      9     -58.4890      1.00000
     10     -58.4838      1.00000
     11     -58.4821      1.00000
     12     -58.4794      1.00000
     13     -58.4792      1.00000
     14     -58.4771      1.00000
     15     -58.4762      1.00000
     16     -58.4757      1.00000
     17     -58.4716      1.00000
     18     -58.4703      1.00000
     19     -58.4700      1.00000
     20     -58.4685      1.00000
     21     -58.4654      1.00000
     22     -58.4579      1.00000
     23     -58.4567      1.00000
     24     -58.4551      1.00000
     25     -58.4534      1.00000
     26     -58.4526      1.00000
     27     -58.4483      1.00000
     28     -58.4479      1.00000
     29     -58.3776      1.00000
     30     -58.3761      1.00000
     31     -58.2646      1.00000
     32     -58.1992      1.00000
     33     -58.1984      1.00000
     34     -58.0530      1.00000
     35     -58.0520      1.00000
     36     -33.3380      1.00000
     37     -33.3274      1.00000
     38     -33.3228      1.00000
     39     -33.3164      1.00000
     40     -33.3127      1.00000
     41     -33.3032      1.00000
     42     -33.2923      1.00000
     43     -33.2895      1.00000
     44     -33.2839      1.00000
     45     -33.2681      1.00000
     46     -33.2624      1.00000
     47     -33.2556      1.00000
     48     -33.2522      1.00000
     49     -33.2429      1.00000
     50     -33.2427      1.00000
     51     -33.2378      1.00000
     52     -33.2329      1.00000
     53     -33.2279      1.00000
     54     -33.2137      1.00000
     55     -33.2105      1.00000
     56     -33.2055      1.00000
     57     -33.1966      1.00000
     58     -33.1947      1.00000
     59     -33.1921      1.00000
     60     -33.1835      1.00000
     61     -33.1775      1.00000
     62     -33.1745      1.00000
     63     -33.1509      1.00000
     64     -33.1455      1.00000
     65     -33.1353      1.00000
     66     -33.1323      1.00000
     67     -33.1288      1.00000
     68     -33.1272      1.00000
     69     -33.1247      1.00000
     70     -33.1217      1.00000
     71     -33.1146      1.00000
     72     -33.1114      1.00000
     73     -33.1068      1.00000
     74     -33.1037      1.00000
     75     -33.1036      1.00000
     76     -33.1020      1.00000
     77     -33.1013      1.00000
     78     -33.0958      1.00000
     79     -33.0904      1.00000
     80     -33.0896      1.00000
     81     -33.0891      1.00000
     82     -33.0856      1.00000
     83     -33.0854      1.00000
     84     -33.0792      1.00000
     85     -33.0785      1.00000
     86     -33.0780      1.00000
     87     -33.0719      1.00000
     88     -33.0669      1.00000
     89     -33.0521      1.00000
     90     -33.0482      1.00000
     91     -33.0466      1.00000
     92     -33.0401      1.00000
     93     -33.0394      1.00000
     94     -33.0393      1.00000
     95     -33.0347      1.00000
     96     -33.0278      1.00000
     97     -33.0243      1.00000
     98     -33.0174      1.00000
     99     -33.0167      1.00000
    100     -33.0068      1.00000
    101     -33.0047      1.00000
    102     -32.9969      1.00000
    103     -32.9905      1.00000
    104     -32.9890      1.00000
    105     -32.9875      1.00000
    106     -32.9773      1.00000
    107     -32.9755      1.00000
    108     -32.9723      1.00000
    109     -32.9719      1.00000
    110     -32.9705      1.00000
    111     -32.9690      1.00000
    112     -32.9620      1.00000
    113     -32.9615      1.00000
    114     -32.9503      1.00000
    115     -32.9486      1.00000
    116     -32.9473      1.00000
    117     -32.9460      1.00000
    118     -32.9380      1.00000
    119     -32.9373      1.00000
    120     -32.9352      1.00000
    121     -32.9333      1.00000
    122     -32.9264      1.00000
    123     -32.9205      1.00000
    124     -32.9113      1.00000
    125     -32.9097      1.00000
    126     -32.9037      1.00000
    127     -32.8985      1.00000
    128     -32.8878      1.00000
    129     -32.8875      1.00000
    130     -32.8389      1.00000
    131     -32.8059      1.00000
    132     -32.8001      1.00000
    133     -32.7495      1.00000
    134     -32.7418      1.00000
    135     -32.6892      1.00000
    136     -32.6764      1.00000
    137     -32.6272      1.00000
    138     -32.6249      1.00000
    139     -32.6230      1.00000
    140     -32.6128      1.00000
    141     -17.3946      1.00000
    142     -17.1266      1.00000
    143     -17.0191      1.00000
    144     -17.0043      1.00000
    145     -16.8696      1.00000
    146     -16.8169      1.00000
    147     -16.7372      1.00000
    148     -16.7308      1.00000
    149     -16.6801      1.00000
    150     -16.6132      1.00000
    151     -16.6088      1.00000
    152     -16.5799      1.00000
    153     -16.5593      1.00000
    154     -16.3867      1.00000
    155     -16.3210      1.00000
    156     -16.3131      1.00000
    157     -16.2636      1.00000
    158     -16.2500      1.00000
    159     -16.1024      1.00000
    160     -16.0889      1.00000
    161     -16.0239      1.00000
    162     -16.0123      1.00000
    163     -15.9978      1.00000
    164     -15.9918      1.00000
    165     -15.9885      1.00000
    166     -15.9777      1.00000
    167     -15.9744      1.00000
    168     -15.9667      1.00000
    169     -15.9529      1.00000
    170     -15.9410      1.00000
    171     -15.9301      1.00000
    172     -15.9190      1.00000
    173     -15.9077      1.00000
    174     -15.8998      1.00000
    175     -15.8969      1.00000
    176     -15.8934      1.00000
    177     -15.8871      1.00000
    178     -15.8621      1.00000
    179     -15.8589      1.00000
    180     -15.8441      1.00000
    181     -15.8082      1.00000
    182     -15.7590      1.00000
    183     -15.7589      1.00000
    184     -15.7291      1.00000
    185     -15.6928      1.00000
    186     -15.6903      1.00000
    187     -15.6846      1.00000
    188     -15.6626      1.00000
    189     -15.6377      1.00000
    190     -15.6335      1.00000
    191     -15.6302      1.00000
    192     -15.6092      1.00000
    193     -15.5942      1.00000
    194     -15.5920      1.00000
    195     -15.5674      1.00000
    196     -15.5597      1.00000
    197     -15.5531      1.00000
    198     -15.5501      1.00000
    199     -15.5495      1.00000
    200     -15.5389      1.00000
    201     -15.5306      1.00000
    202     -15.5096      1.00000
    203     -15.5034      1.00000
    204     -15.4974      1.00000
    205     -15.4918      1.00000
    206     -15.4373      1.00000
    207     -15.4064      1.00000
    208     -15.4053      1.00000
    209     -15.3955      1.00000
    210     -15.3953      1.00000
    211     -15.1497      1.00000
    212     -15.0484      1.00000
    213      -3.0773      1.00000
    214      -3.0653      1.00000
    215      -3.0465      1.00000
    216      -3.0352      1.00000
    217      -3.0229      1.00000
    218      -3.0152      1.00000
    219      -2.9928      1.00000
    220      -2.9889      1.00000
    221      -2.9824      1.00000
    222      -2.9665      1.00000
    223      -2.9589      1.00000
    224      -2.9466      1.00000
    225      -2.9446      1.00000
    226      -2.9340      1.00000
    227      -2.9259      1.00000
    228      -2.9232      1.00000
    229      -2.8787      1.00000
    230      -2.8672      1.00000
    231      -2.8375      1.00000
    232      -2.8305      1.00000
    233      -2.7350      1.00000
    234      -2.7213      1.00000
    235      -2.6387      1.00000
    236      -2.6059      1.00000
    237      -2.5182      1.00000
    238      -2.4764      1.00000
    239      -2.4444      1.00000
    240      -2.3943      1.00000
    241      -2.3581      1.00000
    242      -2.2998      1.00000
    243      -2.2556      1.00000
    244      -2.2442      1.00000
    245      -2.1948      1.00000
    246      -2.0887      1.00000
    247      -2.0630      1.00000
    248      -2.0342      1.00000
    249      -2.0317      1.00000
    250      -2.0183      1.00000
    251      -1.9975      1.00000
    252      -1.9641      1.00000
    253      -1.9594      1.00000
    254      -1.9484      1.00000
    255      -1.9463      1.00000
    256      -1.9291      1.00000
    257      -1.9254      1.00000
    258      -1.9225      1.00000
    259      -1.9166      1.00000
    260      -1.9058      1.00000
    261      -1.8830      1.00000
    262      -1.8756      1.00000
    263      -1.8755      1.00000
    264      -1.8678      1.00000
    265      -1.8564      1.00000
    266      -1.8379      1.00000
    267      -1.8092      1.00000
    268      -1.8056      1.00000
    269      -1.8002      1.00000
    270      -1.7539      1.00000
    271      -1.7301      1.00000
    272      -1.6799      1.00000
    273      -1.6598      1.00000
    274      -1.6570      1.00000
    275      -1.6171      1.00000
    276      -1.5276      1.00000
    277      -1.5153      1.00000
    278      -1.4896      1.00000
    279      -1.4755      1.00000
    280      -1.4539      1.00000
    281      -1.4532      1.00000
    282      -1.4271      1.00000
    283      -1.3973      1.00000
    284      -1.3886      1.00000
    285      -1.3631      1.00000
    286      -1.3514      1.00000
    287      -1.3278      1.00000
    288      -1.3166      1.00000
    289      -1.3018      1.00000
    290      -1.2739      1.00000
    291      -1.2669      1.00000
    292      -1.2597      1.00000
    293      -1.2418      1.00000
    294      -1.2163      1.00000
    295      -1.2149      1.00000
    296      -1.2092      1.00000
    297      -1.1918      1.00000
    298      -1.1614      1.00000
    299      -1.1598      1.00000
    300      -1.1448      1.00000
    301      -1.1430      1.00000
    302      -1.1403      1.00000
    303      -1.1255      1.00000
    304      -1.1197      1.00000
    305      -1.1174      1.00000
    306      -1.1042      1.00000
    307      -1.0949      1.00000
    308      -1.0937      1.00000
    309      -1.0823      1.00000
    310      -1.0504      1.00000
    311      -1.0493      1.00000
    312      -1.0491      1.00000
    313      -1.0455      1.00000
    314      -1.0367      1.00000
    315      -1.0068      1.00000
    316      -1.0052      1.00000
    317      -1.0033      1.00000
    318      -0.9748      1.00000
    319      -0.9237      1.00000
    320      -0.8598      1.00000
    321      -0.8416      1.00000
    322      -0.8380      1.00000
    323      -0.8267      1.00000
    324      -0.7443      1.00000
    325      -0.7270      1.00000
    326      -0.7236      1.00000
    327      -0.5133      1.00000
    328      -0.5089      1.00000
    329      -0.4832      1.00000
    330      -0.3567      1.00000
    331      -0.2932      1.00000
    332      -0.2556      1.00000
    333      -0.2543      1.00000
    334      -0.2139      1.00000
    335      -0.1905      1.00000
    336      -0.1729      1.00000
    337      -0.1552      1.00000
    338      -0.1458      1.00000
    339      -0.1295      1.00000
    340      -0.1276      1.00000
    341      -0.1232      1.00000
    342      -0.1181      1.00000
    343      -0.1158      1.00000
    344      -0.0999      1.00000
    345      -0.0991      1.00000
    346      -0.0417      1.00000
    347      -0.0002      1.00000
    348       0.0045      1.00000
    349       0.0310      1.00000
    350       0.1279      1.00000
    351       0.2142      1.00000
    352       0.3038      1.00000
    353       0.3259      1.00000
    354       0.3685      1.00000
    355       0.3736      1.00000
    356       0.4049      1.00000
    357       0.4081      1.00000
    358       0.4248      1.00000
    359       0.4525      1.00000
    360       0.4530      1.00000
    361       0.4576      1.00000
    362       0.4607      1.00000
    363       0.4748      1.00000
    364       0.5051      1.00000
    365       0.5221      1.00000
    366       0.5395      1.00000
    367       0.5442      1.00000
    368       0.5698      1.00000
    369       0.6107      1.00000
    370       0.6326      1.00000
    371       0.6564      1.00000
    372       0.6896      1.00000
    373       0.6982      1.00000
    374       0.7430      1.00000
    375       0.7511      1.00000
    376       0.7842      1.00000
    377       0.8580      1.00000
    378       0.8690      1.00000
    379       0.9662      1.00000
    380       1.0097      1.00000
    381       1.0787      1.00000
    382       1.0848      1.00000
    383       1.0984      1.00000
    384       1.1193      1.00000
    385       1.1567      1.00000
    386       1.1714      1.00000
    387       1.1788      1.00000
    388       1.2191      1.00000
    389       1.2402      1.00000
    390       1.2500      1.00000
    391       1.2587      1.00000
    392       1.2667      1.00000
    393       1.2716      1.00000
    394       1.2767      1.00000
    395       1.2783      1.00000
    396       1.2967      1.00000
    397       1.3069      1.00000
    398       1.3216      1.00000
    399       1.3549      1.00000
    400       1.3678      1.00000
    401       1.3708      1.00000
    402       1.3761      1.00000
    403       1.4084      1.00000
    404       1.4165      1.00000
    405       1.4329      1.00000
    406       1.4443      1.00000
    407       1.4552      1.00000
    408       1.4570      1.00000
    409       1.4959      1.00000
    410       1.5197      1.00000
    411       1.5650      1.00000
    412       1.6344      1.00000
    413       1.6548      1.00000
    414       1.6719      1.00000
    415       1.7651      1.00000
    416       1.8423      1.00000
    417       1.8607      1.00000
    418       1.8652      1.00000
    419       1.9008      1.00000
    420       1.9054      1.00000
    421       1.9066      1.00000
    422       1.9432      1.00000
    423       2.0052      1.00000
    424       2.0073      1.00000
    425       2.0315      1.00000
    426       2.0348      1.00000
    427       2.0385      1.00000
    428       2.0421      1.00000
    429       5.9087      0.00000
    430       6.2789      0.00000
    431       6.3526      0.00000
    432       6.7195      0.00000
    433       6.8190      0.00000
    434       6.8446      0.00000
    435       6.8446      0.00000
    436       6.8883      0.00000
    437       6.8978      0.00000
    438       6.9029      0.00000
    439       6.9102      0.00000
    440       6.9297      0.00000
    441       7.0077      0.00000
    442       7.0097      0.00000
    443       7.0244      0.00000
    444       7.0301      0.00000
    445       7.0378      0.00000
    446       7.0535      0.00000
    447       7.0797      0.00000
    448       7.0880      0.00000
    449       7.1077      0.00000
    450       7.1134      0.00000
    451       7.1240      0.00000
    452       7.1267      0.00000
    453       7.1491      0.00000
    454       7.1528      0.00000
    455       7.1827      0.00000
    456       7.2050      0.00000
    457       7.2124      0.00000
    458       7.2142      0.00000
    459       7.2280      0.00000
    460       7.2496      0.00000
    461       7.2554      0.00000
    462       7.2706      0.00000
    463       7.2912      0.00000
    464       7.3192      0.00000
    465       7.3345      0.00000
    466       7.3366      0.00000
    467       7.3576      0.00000
    468       7.3809      0.00000
    469       7.3945      0.00000
    470       7.4292      0.00000
    471       7.4430      0.00000
    472       7.4438      0.00000
    473       7.4560      0.00000
    474       7.4593      0.00000
    475       7.4606      0.00000
    476       7.4615      0.00000
    477       7.4660      0.00000
    478       7.4795      0.00000
    479       7.4823      0.00000
    480       7.4976      0.00000
    481       7.5165      0.00000
    482       7.5278      0.00000
    483       7.5296      0.00000
    484       7.5321      0.00000
    485       7.5512      0.00000
    486       7.5623      0.00000
    487       7.6178      0.00000
    488       7.6321      0.00000
    489       7.6697      0.00000
    490       7.6751      0.00000
    491       7.7139      0.00000
    492       7.7407      0.00000
    493       7.7646      0.00000
    494       7.7749      0.00000
    495       7.7795      0.00000
    496       7.8092      0.00000
    497       7.8453      0.00000
    498       7.8643      0.00000
    499       7.8820      0.00000
    500       7.9116      0.00000
    501       7.9129      0.00000
    502       7.9517      0.00000
    503       7.9695      0.00000
    504       7.9803      0.00000
    505       7.9919      0.00000
    506       8.0473      0.00000
    507       8.0598      0.00000
    508       8.1566      0.00000
    509       8.1861      0.00000
    510       8.1988      0.00000
    511       8.2547      0.00000
    512       8.2580      0.00000
    513       8.3081      0.00000
    514       8.3434      0.00000
    515       8.3543      0.00000
    516       8.3634      0.00000
    517       8.3978      0.00000
    518       8.3999      0.00000
    519       8.4021      0.00000
    520       8.4094      0.00000
    521       8.4170      0.00000
    522       8.4286      0.00000
    523       8.4673      0.00000
    524       8.4843      0.00000
    525       8.5060      0.00000
    526       8.5307      0.00000
    527       8.5378      0.00000
    528       8.6069      0.00000
    529       8.6408      0.00000
    530       8.6471      0.00000
    531       8.6951      0.00000
    532       8.7363      0.00000
    533       8.7690      0.00000
    534       8.7762      0.00000
    535       8.8516      0.00000
    536       8.9156      0.00000
    537       9.0684      0.00000
    538       9.0783      0.00000
    539       9.0989      0.00000
    540       9.1304      0.00000
    541       9.1387      0.00000
    542       9.1987      0.00000
    543       9.2138      0.00000
    544       9.2527      0.00000
    545       9.2557      0.00000
    546       9.5822      0.00000
    547       9.6434      0.00000
    548       9.6907      0.00000
    549       9.7436      0.00000
    550       9.7441      0.00000
    551       9.7448      0.00000
    552       9.7547      0.00000
    553       9.8034      0.00000
    554       9.8210      0.00000
    555       9.8246      0.00000
    556       9.8396      0.00000
    557       9.8532      0.00000
    558       9.8951      0.00000
    559       9.9356      0.00000
    560       9.9732      0.00000
    561       9.9938      0.00000
    562      10.0315      0.00000
    563      10.0371      0.00000
    564      10.0532      0.00000
    565      10.0534      0.00000
    566      10.0763      0.00000
    567      10.1089      0.00000
    568      10.1406      0.00000
 Fermi energy:         2.3888088819

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5587      1.00000
      2     -58.5575      1.00000
      3     -58.5535      1.00000
      4     -58.5081      1.00000
      5     -58.5041      1.00000
      6     -58.4996      1.00000
      7     -58.4944      1.00000
      8     -58.4934      1.00000
      9     -58.4901      1.00000
     10     -58.4852      1.00000
     11     -58.4839      1.00000
     12     -58.4806      1.00000
     13     -58.4800      1.00000
     14     -58.4785      1.00000
     15     -58.4777      1.00000
     16     -58.4773      1.00000
     17     -58.4725      1.00000
     18     -58.4718      1.00000
     19     -58.4716      1.00000
     20     -58.4702      1.00000
     21     -58.4665      1.00000
     22     -58.4605      1.00000
     23     -58.4596      1.00000
     24     -58.4560      1.00000
     25     -58.4554      1.00000
     26     -58.4546      1.00000
     27     -58.4494      1.00000
     28     -58.4488      1.00000
     29     -58.4198      1.00000
     30     -58.4185      1.00000
     31     -58.2661      1.00000
     32     -58.1967      1.00000
     33     -58.1959      1.00000
     34     -58.0837      1.00000
     35     -58.0828      1.00000
     36     -33.3454      1.00000
     37     -33.3300      1.00000
     38     -33.3291      1.00000
     39     -33.3239      1.00000
     40     -33.3160      1.00000
     41     -33.3145      1.00000
     42     -33.3143      1.00000
     43     -33.2965      1.00000
     44     -33.2873      1.00000
     45     -33.2711      1.00000
     46     -33.2667      1.00000
     47     -33.2652      1.00000
     48     -33.2628      1.00000
     49     -33.2505      1.00000
     50     -33.2493      1.00000
     51     -33.2415      1.00000
     52     -33.2403      1.00000
     53     -33.2387      1.00000
     54     -33.2216      1.00000
     55     -33.2189      1.00000
     56     -33.2084      1.00000
     57     -33.2053      1.00000
     58     -33.2029      1.00000
     59     -33.1975      1.00000
     60     -33.1908      1.00000
     61     -33.1839      1.00000
     62     -33.1784      1.00000
     63     -33.1721      1.00000
     64     -33.1557      1.00000
     65     -33.1410      1.00000
     66     -33.1397      1.00000
     67     -33.1369      1.00000
     68     -33.1322      1.00000
     69     -33.1305      1.00000
     70     -33.1299      1.00000
     71     -33.1194      1.00000
     72     -33.1193      1.00000
     73     -33.1177      1.00000
     74     -33.1085      1.00000
     75     -33.1085      1.00000
     76     -33.1073      1.00000
     77     -33.1058      1.00000
     78     -33.1053      1.00000
     79     -33.0983      1.00000
     80     -33.0952      1.00000
     81     -33.0931      1.00000
     82     -33.0915      1.00000
     83     -33.0900      1.00000
     84     -33.0895      1.00000
     85     -33.0893      1.00000
     86     -33.0830      1.00000
     87     -33.0787      1.00000
     88     -33.0776      1.00000
     89     -33.0567      1.00000
     90     -33.0544      1.00000
     91     -33.0516      1.00000
     92     -33.0502      1.00000
     93     -33.0483      1.00000
     94     -33.0423      1.00000
     95     -33.0382      1.00000
     96     -33.0371      1.00000
     97     -33.0349      1.00000
     98     -33.0290      1.00000
     99     -33.0275      1.00000
    100     -33.0140      1.00000
    101     -33.0106      1.00000
    102     -33.0081      1.00000
    103     -32.9954      1.00000
    104     -32.9952      1.00000
    105     -32.9917      1.00000
    106     -32.9907      1.00000
    107     -32.9895      1.00000
    108     -32.9788      1.00000
    109     -32.9779      1.00000
    110     -32.9760      1.00000
    111     -32.9755      1.00000
    112     -32.9696      1.00000
    113     -32.9642      1.00000
    114     -32.9627      1.00000
    115     -32.9569      1.00000
    116     -32.9563      1.00000
    117     -32.9551      1.00000
    118     -32.9539      1.00000
    119     -32.9473      1.00000
    120     -32.9417      1.00000
    121     -32.9356      1.00000
    122     -32.9311      1.00000
    123     -32.9208      1.00000
    124     -32.9152      1.00000
    125     -32.9121      1.00000
    126     -32.9101      1.00000
    127     -32.9071      1.00000
    128     -32.9043      1.00000
    129     -32.8990      1.00000
    130     -32.8396      1.00000
    131     -32.8048      1.00000
    132     -32.7995      1.00000
    133     -32.7625      1.00000
    134     -32.7542      1.00000
    135     -32.7112      1.00000
    136     -32.6991      1.00000
    137     -32.6512      1.00000
    138     -32.6488      1.00000
    139     -32.6378      1.00000
    140     -32.6271      1.00000
    141     -17.2033      1.00000
    142     -16.8341      1.00000
    143     -16.8231      1.00000
    144     -16.8070      1.00000
    145     -16.7468      1.00000
    146     -16.6120      1.00000
    147     -16.5874      1.00000
    148     -16.5847      1.00000
    149     -16.5524      1.00000
    150     -16.5183      1.00000
    151     -16.4518      1.00000
    152     -16.3059      1.00000
    153     -16.2967      1.00000
    154     -16.2514      1.00000
    155     -16.1767      1.00000
    156     -16.0951      1.00000
    157     -15.9991      1.00000
    158     -15.9975      1.00000
    159     -15.9907      1.00000
    160     -15.9735      1.00000
    161     -15.9704      1.00000
    162     -15.9675      1.00000
    163     -15.9584      1.00000
    164     -15.9554      1.00000
    165     -15.9449      1.00000
    166     -15.9292      1.00000
    167     -15.9217      1.00000
    168     -15.9163      1.00000
    169     -15.9105      1.00000
    170     -15.9030      1.00000
    171     -15.8993      1.00000
    172     -15.8881      1.00000
    173     -15.8840      1.00000
    174     -15.8785      1.00000
    175     -15.8622      1.00000
    176     -15.8307      1.00000
    177     -15.8062      1.00000
    178     -15.7467      1.00000
    179     -15.7430      1.00000
    180     -15.7141      1.00000
    181     -15.6944      1.00000
    182     -15.6807      1.00000
    183     -15.6734      1.00000
    184     -15.6572      1.00000
    185     -15.6241      1.00000
    186     -15.6234      1.00000
    187     -15.6100      1.00000
    188     -15.6004      1.00000
    189     -15.5876      1.00000
    190     -15.5817      1.00000
    191     -15.5545      1.00000
    192     -15.5499      1.00000
    193     -15.5458      1.00000
    194     -15.5415      1.00000
    195     -15.5377      1.00000
    196     -15.5278      1.00000
    197     -15.5133      1.00000
    198     -15.5005      1.00000
    199     -15.4972      1.00000
    200     -15.4791      1.00000
    201     -15.4716      1.00000
    202     -15.4260      1.00000
    203     -15.4041      1.00000
    204     -15.3906      1.00000
    205     -15.3890      1.00000
    206     -15.3781      1.00000
    207     -15.0362      1.00000
    208     -15.0194      1.00000
    209     -14.8170      1.00000
    210     -14.6117      1.00000
    211     -14.5421      1.00000
    212     -14.4279      1.00000
    213      -3.0535      1.00000
    214      -3.0477      1.00000
    215      -3.0302      1.00000
    216      -3.0224      1.00000
    217      -3.0186      1.00000
    218      -3.0057      1.00000
    219      -2.9824      1.00000
    220      -2.9737      1.00000
    221      -2.9718      1.00000
    222      -2.9528      1.00000
    223      -2.9475      1.00000
    224      -2.9359      1.00000
    225      -2.9270      1.00000
    226      -2.9166      1.00000
    227      -2.8929      1.00000
    228      -2.8719      1.00000
    229      -2.8311      1.00000
    230      -2.8172      1.00000
    231      -2.8059      1.00000
    232      -2.7158      1.00000
    233      -2.7103      1.00000
    234      -2.5542      1.00000
    235      -2.5462      1.00000
    236      -2.4316      1.00000
    237      -2.3862      1.00000
    238      -2.3803      1.00000
    239      -2.3742      1.00000
    240      -2.3624      1.00000
    241      -2.2766      1.00000
    242      -2.2272      1.00000
    243      -2.2228      1.00000
    244      -2.2174      1.00000
    245      -2.0929      1.00000
    246      -2.0292      1.00000
    247      -1.9889      1.00000
    248      -1.9541      1.00000
    249      -1.9503      1.00000
    250      -1.9453      1.00000
    251      -1.9394      1.00000
    252      -1.9239      1.00000
    253      -1.9192      1.00000
    254      -1.9164      1.00000
    255      -1.9158      1.00000
    256      -1.9061      1.00000
    257      -1.9038      1.00000
    258      -1.8764      1.00000
    259      -1.8735      1.00000
    260      -1.8537      1.00000
    261      -1.8203      1.00000
    262      -1.8163      1.00000
    263      -1.8091      1.00000
    264      -1.7892      1.00000
    265      -1.7604      1.00000
    266      -1.7539      1.00000
    267      -1.7399      1.00000
    268      -1.6911      1.00000
    269      -1.6536      1.00000
    270      -1.6467      1.00000
    271      -1.6376      1.00000
    272      -1.6285      1.00000
    273      -1.6207      1.00000
    274      -1.5016      1.00000
    275      -1.4481      1.00000
    276      -1.4371      1.00000
    277      -1.4099      1.00000
    278      -1.3775      1.00000
    279      -1.3687      1.00000
    280      -1.3487      1.00000
    281      -1.3292      1.00000
    282      -1.3238      1.00000
    283      -1.2812      1.00000
    284      -1.2796      1.00000
    285      -1.2774      1.00000
    286      -1.2743      1.00000
    287      -1.2563      1.00000
    288      -1.2478      1.00000
    289      -1.2197      1.00000
    290      -1.2152      1.00000
    291      -1.2135      1.00000
    292      -1.2131      1.00000
    293      -1.1909      1.00000
    294      -1.1619      1.00000
    295      -1.1555      1.00000
    296      -1.1447      1.00000
    297      -1.1371      1.00000
    298      -1.1297      1.00000
    299      -1.1170      1.00000
    300      -1.1066      1.00000
    301      -1.0939      1.00000
    302      -1.0845      1.00000
    303      -1.0826      1.00000
    304      -1.0760      1.00000
    305      -1.0591      1.00000
    306      -1.0429      1.00000
    307      -1.0321      1.00000
    308      -1.0307      1.00000
    309      -1.0124      1.00000
    310      -1.0079      1.00000
    311      -1.0039      1.00000
    312      -0.9882      1.00000
    313      -0.9431      1.00000
    314      -0.9051      1.00000
    315      -0.9036      1.00000
    316      -0.8747      1.00000
    317      -0.8528      1.00000
    318      -0.8298      1.00000
    319      -0.8228      1.00000
    320      -0.7694      1.00000
    321      -0.7384      1.00000
    322      -0.6874      1.00000
    323      -0.5975      1.00000
    324      -0.5920      1.00000
    325      -0.5469      1.00000
    326      -0.3453      1.00000
    327      -0.2556      1.00000
    328      -0.2500      1.00000
    329      -0.2385      1.00000
    330      -0.2248      1.00000
    331      -0.2226      1.00000
    332      -0.1807      1.00000
    333      -0.1568      1.00000
    334      -0.1423      1.00000
    335      -0.1281      1.00000
    336      -0.1220      1.00000
    337      -0.1197      1.00000
    338      -0.1178      1.00000
    339      -0.1104      1.00000
    340      -0.0876      1.00000
    341      -0.0368      1.00000
    342      -0.0270      1.00000
    343       0.0306      1.00000
    344       0.0436      1.00000
    345       0.0842      1.00000
    346       0.1572      1.00000
    347       0.2122      1.00000
    348       0.3424      1.00000
    349       0.3774      1.00000
    350       0.3977      1.00000
    351       0.4242      1.00000
    352       0.4344      1.00000
    353       0.4439      1.00000
    354       0.4526      1.00000
    355       0.4620      1.00000
    356       0.4729      1.00000
    357       0.4783      1.00000
    358       0.4945      1.00000
    359       0.5425      1.00000
    360       0.5479      1.00000
    361       0.5534      1.00000
    362       0.5750      1.00000
    363       0.5882      1.00000
    364       0.6272      1.00000
    365       0.6730      1.00000
    366       0.6902      1.00000
    367       0.7033      1.00000
    368       0.7157      1.00000
    369       0.7920      1.00000
    370       0.7953      1.00000
    371       0.7975      1.00000
    372       0.8594      1.00000
    373       0.8669      1.00000
    374       0.9426      1.00000
    375       0.9729      1.00000
    376       1.0928      1.00000
    377       1.1042      1.00000
    378       1.1377      1.00000
    379       1.1616      1.00000
    380       1.1769      1.00000
    381       1.1785      1.00000
    382       1.2228      1.00000
    383       1.2331      1.00000
    384       1.2557      1.00000
    385       1.2685      1.00000
    386       1.2688      1.00000
    387       1.2712      1.00000
    388       1.2868      1.00000
    389       1.2904      1.00000
    390       1.3163      1.00000
    391       1.3268      1.00000
    392       1.3282      1.00000
    393       1.3325      1.00000
    394       1.3639      1.00000
    395       1.3660      1.00000
    396       1.3841      1.00000
    397       1.3866      1.00000
    398       1.4217      1.00000
    399       1.4576      1.00000
    400       1.4759      1.00000
    401       1.4796      1.00000
    402       1.5151      1.00000
    403       1.5412      1.00000
    404       1.5584      1.00000
    405       1.5828      1.00000
    406       1.5934      1.00000
    407       1.6275      1.00000
    408       1.6989      1.00000
    409       1.7055      1.00000
    410       1.7232      1.00000
    411       1.7816      1.00000
    412       1.8530      1.00000
    413       1.8665      1.00000
    414       1.9075      1.00000
    415       1.9142      1.00000
    416       1.9201      1.00000
    417       2.0012      1.00000
    418       2.0024      1.00000
    419       2.0207      1.00000
    420       2.0482      1.00000
    421       2.0923      1.00000
    422       2.1015      1.00000
    423       2.1311      1.00000
    424       2.1470      1.00000
    425       4.6989      0.00000
    426       4.7455      0.00000
    427       4.7902      0.00000
    428       4.8205      0.00000
    429       5.9082      0.00000
    430       6.2669      0.00000
    431       6.3763      0.00000
    432       6.7184      0.00000
    433       6.8133      0.00000
    434       6.8379      0.00000
    435       6.8573      0.00000
    436       6.8872      0.00000
    437       6.8995      0.00000
    438       6.9168      0.00000
    439       6.9276      0.00000
    440       6.9279      0.00000
    441       7.0010      0.00000
    442       7.0230      0.00000
    443       7.0286      0.00000
    444       7.0293      0.00000
    445       7.0380      0.00000
    446       7.0691      0.00000
    447       7.0874      0.00000
    448       7.0896      0.00000
    449       7.1222      0.00000
    450       7.1281      0.00000
    451       7.1292      0.00000
    452       7.1468      0.00000
    453       7.1531      0.00000
    454       7.1558      0.00000
    455       7.1843      0.00000
    456       7.2107      0.00000
    457       7.2200      0.00000
    458       7.2486      0.00000
    459       7.2581      0.00000
    460       7.2585      0.00000
    461       7.2864      0.00000
    462       7.2867      0.00000
    463       7.2884      0.00000
    464       7.3194      0.00000
    465       7.3352      0.00000
    466       7.3457      0.00000
    467       7.3546      0.00000
    468       7.3758      0.00000
    469       7.4010      0.00000
    470       7.4238      0.00000
    471       7.4442      0.00000
    472       7.4514      0.00000
    473       7.4621      0.00000
    474       7.4632      0.00000
    475       7.4650      0.00000
    476       7.4828      0.00000
    477       7.4984      0.00000
    478       7.5064      0.00000
    479       7.5082      0.00000
    480       7.5102      0.00000
    481       7.5112      0.00000
    482       7.5295      0.00000
    483       7.5414      0.00000
    484       7.5630      0.00000
    485       7.5648      0.00000
    486       7.5956      0.00000
    487       7.6565      0.00000
    488       7.6745      0.00000
    489       7.7080      0.00000
    490       7.7081      0.00000
    491       7.7618      0.00000
    492       7.7630      0.00000
    493       7.7780      0.00000
    494       7.7820      0.00000
    495       7.7908      0.00000
    496       7.8545      0.00000
    497       7.8846      0.00000
    498       7.8895      0.00000
    499       7.9111      0.00000
    500       7.9190      0.00000
    501       7.9229      0.00000
    502       7.9541      0.00000
    503       7.9953      0.00000
    504       8.0117      0.00000
    505       8.0593      0.00000
    506       8.0680      0.00000
    507       8.1631      0.00000
    508       8.2048      0.00000
    509       8.2067      0.00000
    510       8.2640      0.00000
    511       8.2760      0.00000
    512       8.3091      0.00000
    513       8.3354      0.00000
    514       8.3424      0.00000
    515       8.3607      0.00000
    516       8.3641      0.00000
    517       8.3956      0.00000
    518       8.4090      0.00000
    519       8.4116      0.00000
    520       8.4159      0.00000
    521       8.4235      0.00000
    522       8.4370      0.00000
    523       8.4694      0.00000
    524       8.4879      0.00000
    525       8.5075      0.00000
    526       8.5337      0.00000
    527       8.6105      0.00000
    528       8.6349      0.00000
    529       8.6671      0.00000
    530       8.6760      0.00000
    531       8.7008      0.00000
    532       8.7485      0.00000
    533       8.7721      0.00000
    534       8.7887      0.00000
    535       8.8603      0.00000
    536       8.9239      0.00000
    537       9.0678      0.00000
    538       9.0815      0.00000
    539       9.1142      0.00000
    540       9.1313      0.00000
    541       9.1388      0.00000
    542       9.2000      0.00000
    543       9.2253      0.00000
    544       9.2529      0.00000
    545       9.2945      0.00000
    546       9.5956      0.00000
    547       9.6441      0.00000
    548       9.7033      0.00000
    549       9.7494      0.00000
    550       9.7544      0.00000
    551       9.7658      0.00000
    552       9.7670      0.00000
    553       9.8210      0.00000
    554       9.8252      0.00000
    555       9.8270      0.00000
    556       9.8434      0.00000
    557       9.8534      0.00000
    558       9.9003      0.00000
    559       9.9570      0.00000
    560       9.9970      0.00000
    561      10.0031      0.00000
    562      10.0352      0.00000
    563      10.0458      0.00000
    564      10.0555      0.00000
    565      10.0587      0.00000
    566      10.0805      0.00000
    567      10.1103      0.00000
    568      10.1434      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
 -4.761 -19.256   0.013   0.012  -0.000  -0.016  -0.012  -0.000
-19.256   7.213   0.007   0.003   0.000   0.002   0.002  -0.000
  0.013   0.007 -23.164   0.013  -0.000   7.556  -0.010   0.000
  0.012   0.003   0.013 -23.227  -0.000  -0.010   7.600   0.000
 -0.000   0.000  -0.000  -0.000 -23.238   0.000   0.000   7.607
 -0.016   0.002   7.556  -0.010   0.000   6.380   0.005  -0.000
 -0.012   0.002  -0.010   7.600   0.000   0.005   6.365  -0.000
 -0.000  -0.000   0.000   0.000   7.607  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000  -0.000  -0.008
  0.005   0.007   0.024   0.011  -0.000  -0.010  -0.008  -0.000
 -0.006  -0.009  -0.011   0.007  -0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000  -0.000   0.001  -0.000   0.000  -0.005
 -0.022  -0.011  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.011  -0.013   0.009  -0.000   0.008  -0.008   0.000
 -0.000  -0.000  -0.000  -0.000   0.002   0.000  -0.000  -0.006
 -0.028  -0.013  -0.023  -0.014   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.762 -19.253   0.015   0.013  -0.000  -0.017  -0.012  -0.000
-19.253   7.210   0.006   0.003   0.000   0.002   0.002  -0.000
  0.015   0.006 -23.162   0.013  -0.000   7.556  -0.010   0.000
  0.013   0.003   0.013 -23.226  -0.000  -0.010   7.600   0.000
 -0.000   0.000  -0.000  -0.000 -23.236   0.000   0.000   7.607
 -0.017   0.002   7.556  -0.010   0.000   6.381   0.005  -0.000
 -0.012   0.002  -0.010   7.600   0.000   0.005   6.366  -0.000
 -0.000  -0.000   0.000   0.000   7.607  -0.000  -0.000   6.359
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.006   0.006   0.025   0.011  -0.000  -0.011  -0.008   0.000
 -0.007  -0.009  -0.011   0.007  -0.000   0.007  -0.006   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.023  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.030   0.014  -0.000  -0.013  -0.010   0.000
 -0.008  -0.010  -0.014   0.008  -0.000   0.009  -0.007   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.029  -0.012  -0.026  -0.015   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.016  -0.008  -0.000  -0.023   0.000  -0.014   0.007
 -0.138   1.532  -0.003  -0.001  -0.000  -0.041   0.001  -0.001  -0.003   0.199  -0.203  -0.004  -0.177   0.002  -0.122   0.124
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.001  -0.070   0.015   0.000   0.032  -0.001   0.062  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.082  -0.000   0.000  -0.004   0.016  -0.000   0.057  -0.000   0.003  -0.014
  0.000  -0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000   0.000   0.050  -0.001  -0.004  -0.000  -0.000
 -0.000  -0.041  -0.080   0.001  -0.000   0.231   0.006  -0.000   0.004  -0.430   0.074   0.002   0.149  -0.003   0.270  -0.043
  0.000   0.001   0.001  -0.082  -0.000   0.006   0.193  -0.000   0.001  -0.037   0.049  -0.001   0.275  -0.001   0.025  -0.029
  0.000  -0.001  -0.000  -0.000  -0.083  -0.000  -0.000   0.206  -0.010   0.002   0.001   0.318  -0.007   0.005  -0.001  -0.001
 -0.000  -0.003   0.001   0.000   0.003   0.004   0.001  -0.010   2.845  -0.014   0.005   0.184   0.038  -1.687   0.009  -0.003
  0.016   0.199  -0.070  -0.004   0.000  -0.430  -0.037   0.002  -0.014   3.932  -0.235  -0.004  -0.548   0.009  -2.443   0.133
 -0.008  -0.203   0.015   0.016   0.000   0.074   0.049   0.001   0.005  -0.235   8.601   0.017   0.289  -0.003   0.131  -5.584
 -0.000  -0.004   0.000  -0.000   0.050   0.002  -0.001   0.318   0.184  -0.004   0.017   3.281  -0.007  -0.114   0.003  -0.011
 -0.023  -0.177   0.032   0.057  -0.001   0.149   0.275  -0.007   0.038  -0.548   0.289  -0.007   9.995  -0.026   0.348  -0.179
  0.000   0.002  -0.001  -0.000  -0.004  -0.003  -0.001   0.005  -1.687   0.009  -0.003  -0.114  -0.026   1.003  -0.006   0.002
 -0.014  -0.122   0.062   0.003  -0.000   0.270   0.025  -0.001   0.009  -2.443   0.131   0.003   0.348  -0.006   1.539  -0.081
  0.007   0.124  -0.012  -0.014  -0.000  -0.043  -0.029  -0.001  -0.003   0.133  -5.584  -0.011  -0.179   0.002  -0.081   3.670
  0.000   0.002  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.114   0.003  -0.011  -2.084   0.005   0.072  -0.002   0.007
  0.021   0.102  -0.026  -0.050   0.001  -0.094  -0.194   0.005  -0.026   0.348  -0.179   0.005  -6.585   0.018  -0.231   0.117
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.001  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.015  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.001  -0.022   0.015   0.000   0.031  -0.000   0.014  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.014  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.018   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.658  10.199
    2        2.227   6.315   1.658  10.199
    3        2.235   6.327   1.649  10.211
    4        2.229   6.319   1.617  10.165
    5        2.230   6.319   1.618  10.166
    6        2.235   6.327   1.649  10.211
    7        2.230   6.319   1.618  10.166
    8        2.229   6.319   1.617  10.165
    9        2.240   6.332   1.692  10.263
   10        2.240   6.332   1.692  10.263
   11        2.238   6.340   1.648  10.225
   12        2.230   6.319   1.621  10.171
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.617  10.163
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.621  10.171
   17        2.229   6.317   1.617  10.162
   18        2.230   6.319   1.627  10.176
   19        2.230   6.319   1.626  10.174
   20        2.231   6.323   1.621  10.175
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.321   1.620  10.172
   24        2.230   6.319   1.626  10.174
   25        2.230   6.319   1.627  10.176
   26        2.231   6.323   1.621  10.175
   27        2.234   6.321   1.632  10.186
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.619  10.167
   30        2.231   6.318   1.622  10.171
   31        2.230   6.319   1.620  10.168
   32        2.230   6.319   1.620  10.168
   33        2.234   6.321   1.632  10.186
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.618  10.166
   36        1.603   3.311   0.000   4.913
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.576   3.551   0.000   5.127
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.127
   42        1.576   3.551   0.000   5.127
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.472   0.000   5.069
   46        1.597   3.472   0.000   5.069
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.126
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.118
   53        1.576   3.551   0.000   5.126
   54        1.601   3.293   0.000   4.893
   55        1.576   3.551   0.000   5.127
   56        1.576   3.551   0.000   5.127
   57        1.577   3.554   0.000   5.130
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.554   0.000   5.130
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.248   0.000   4.856
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.578   3.567   0.000   5.144
   67        1.576   3.549   0.000   5.125
   68        1.576   3.549   0.000   5.125
   69        1.608   3.248   0.000   4.856
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.577   3.547   0.000   5.124
   73        1.576   3.547   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.550   0.000   5.127
   76        1.576   3.550   0.000   5.127
   77        1.576   3.550   0.000   5.126
   78        1.576   3.547   0.000   5.123
   79        1.577   3.547   0.000   5.124
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.132
   83        1.577   3.555   0.000   5.132
   84        1.577   3.549   0.000   5.126
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.132
   89        1.577   3.555   0.000   5.132
   90        1.576   3.552   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.576   3.553   0.000   5.129
   93        1.577   3.549   0.000   5.126
   94        1.577   3.549   0.000   5.126
   95        1.576   3.551   0.000   5.128
   96        1.576   3.553   0.000   5.129
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.545   0.000   5.123
  100        1.578   3.545   0.000   5.123
  101        1.576   3.553   0.000   5.130
  102        1.576   3.550   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.550   0.000   5.126
  105        1.576   3.549   0.000   5.125
  106        1.576   3.550   0.000   5.126
  107        1.576   3.550   0.000   5.127
--------------------------------------------------
tot        191.745 475.644  57.041 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.002   0.002   0.004
    2        0.001   0.002   0.002   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.030
   10       -0.002  -0.003  -0.026  -0.030
   11       -0.000  -0.000  -0.001  -0.001
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.061
   46        0.003   0.057   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.725   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.013   0.000   0.013
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.013   0.000   0.013
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.751   0.000   0.764
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.751   0.000   0.764
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.009   0.000   0.009
   73        0.000   0.009   0.000   0.009
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.009   0.000   0.009
   79        0.000   0.009   0.000   0.009
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.022   0.000   0.023
  100        0.001   0.022   0.000   0.023
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.380  -0.231   3.206
 
    CHARGE:  cpu time    0.1255: real time    0.1282
    FORLOC:  cpu time    0.0348: real time    0.0351
    FORHF :  cpu time  121.1426: real time  125.2886
    FORNL :  cpu time    0.8890: real time    0.9086
    STRESS:  cpu time    2.6187: real time    2.6480
    FORCOR:  cpu time    0.3627: real time    0.3627
    FORHAR:  cpu time    0.0437: real time    0.0437
    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  -21662.39207-21534.38298-14672.35756    -5.45655     0.59056     0.47508
  Hartree  7189.63720  7201.98322 11719.30322    -2.91862     0.33216     0.24926
  E(xc)   -3309.31626 -3309.52718 -3308.29217    -0.00703     0.00070     0.00064
  Local     150.84799    47.60612-11260.72324     8.27784    -0.91831    -0.72345
  n-local -1025.53750 -1019.79537 -1022.13084     0.00988    -0.00777    -0.01075
  augment  2313.45713  2309.82366  2304.84029    -0.03369     0.00542     0.00509
  Kinetic 15847.01374 15813.00236 15744.18506     0.13475     0.00277     0.01053
  Fock    -2678.18406 -2678.97780 -2680.07852     0.04701    -0.02931    -0.02787
  -------------------------------------------------------------------------------------
  Total      -5.23060    -1.02474    -6.01054     0.05359    -0.02377    -0.02148
  in kB      -6.82535    -1.33717    -7.84308     0.06992    -0.03102    -0.02803
  external pressure =       -5.34 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
 -----------------------------------------------------------------------------------------------
   -.464E+00 0.102E+03 -.336E+02   0.448E+00 -.102E+03 0.341E+02   -.783E-02 -.127E+01 -.376E+00   0.279E-02 -.173E-01 0.120E-01
   0.415E+00 -.102E+03 -.335E+02   -.398E+00 0.102E+03 0.340E+02   0.118E-01 0.126E+01 -.373E+00   -.277E-02 0.170E-01 0.121E-01
   0.132E+03 0.177E+00 -.317E+02   -.132E+03 -.159E+00 0.313E+02   0.377E+00 0.281E-01 -.413E+00   0.237E-01 0.730E-03 0.714E-02
   0.216E+02 0.467E+02 0.105E+01   -.218E+02 -.466E+02 -.111E+01   -.143E+00 0.138E+00 0.760E-01   0.182E-01 -.223E-01 0.869E-02
   0.224E+02 -.462E+02 0.937E+00   -.225E+02 0.461E+02 -.993E+00   -.105E+00 -.116E+00 0.848E-01   0.208E-01 0.214E-01 0.803E-02
   -.132E+03 -.147E+00 -.317E+02   0.132E+03 0.126E+00 0.313E+02   -.378E+00 -.280E-01 -.413E+00   -.244E-01 -.199E-03 0.699E-02
   -.223E+02 0.462E+02 0.939E+00   0.225E+02 -.461E+02 -.995E+00   0.104E+00 0.119E+00 0.837E-01   -.208E-01 -.216E-01 0.801E-02
   -.216E+02 -.467E+02 0.103E+01   0.217E+02 0.466E+02 -.109E+01   0.143E+00 -.138E+00 0.758E-01   -.181E-01 0.217E-01 0.853E-02
   -.565E+00 -.196E+03 -.923E+02   0.542E+00 0.196E+03 0.939E+02   -.293E-01 -.893E+00 0.250E+01   -.205E-02 0.146E-01 0.486E-02
   0.513E+00 0.196E+03 -.924E+02   -.490E+00 -.196E+03 0.940E+02   0.237E-01 0.895E+00 0.250E+01   0.215E-02 -.140E-01 0.424E-02
   -.366E-01 -.681E-01 -.127E+02   0.377E-01 0.691E-01 0.134E+02   -.633E-03 -.800E-03 0.290E+00   -.300E-03 -.354E-03 -.290E-02
   0.467E+02 -.415E+02 -.499E+02   -.470E+02 0.413E+02 0.496E+02   -.182E+00 -.101E+00 -.420E+00   0.220E-01 0.165E-01 0.931E-02
   0.475E+02 0.397E+02 -.505E+02   -.477E+02 -.396E+02 0.501E+02   -.146E+00 0.647E-01 -.431E+00   0.208E-01 -.146E-01 0.948E-02
   0.112E+02 -.693E+00 -.186E+02   -.112E+02 0.686E+00 0.185E+02   -.496E-01 -.260E-01 -.135E+00   0.142E-01 -.328E-02 0.187E-03
   -.475E+02 -.397E+02 -.504E+02   0.477E+02 0.395E+02 0.501E+02   0.139E+00 -.607E-01 -.427E+00   -.211E-01 0.148E-01 0.965E-02
   -.467E+02 0.415E+02 -.499E+02   0.470E+02 -.414E+02 0.496E+02   0.177E+00 0.102E+00 -.419E+00   -.222E-01 -.159E-01 0.943E-02
   -.112E+02 0.669E+00 -.187E+02   0.113E+02 -.661E+00 0.186E+02   0.484E-01 0.259E-01 -.135E+00   -.138E-01 0.275E-02 -.334E-03
   0.265E+02 -.532E+02 0.770E+01   -.270E+02 0.528E+02 -.726E+01   -.531E+00 -.433E+00 0.190E+00   0.155E-01 0.517E-02 -.706E-02
   0.257E+02 0.534E+02 0.833E+01   -.262E+02 -.530E+02 -.787E+01   -.535E+00 0.441E+00 0.207E+00   0.159E-01 -.486E-02 -.699E-02
   0.179E+01 0.238E-01 0.939E+01   -.190E+01 -.316E-01 -.938E+01   -.162E+00 -.578E-02 0.103E-01   0.823E-02 -.148E-02 -.104E-01
   0.434E-01 -.212E+02 0.111E+02   -.189E-01 0.211E+02 -.110E+02   -.122E-01 -.270E+00 0.156E+00   0.489E-03 0.638E-02 -.503E-02
   -.266E-02 0.213E+02 0.111E+02   -.206E-01 -.211E+02 -.110E+02   0.981E-02 0.268E+00 0.156E+00   -.681E-03 -.596E-02 -.512E-02
   0.151E+00 -.547E-01 0.738E+01   -.157E+00 0.562E-01 -.734E+01   0.255E-01 -.520E-02 0.107E+00   -.263E-03 -.136E-03 -.989E-02
   -.256E+02 -.534E+02 0.827E+01   0.262E+02 0.530E+02 -.781E+01   0.536E+00 -.441E+00 0.206E+00   -.156E-01 0.474E-02 -.733E-02
   -.265E+02 0.533E+02 0.771E+01   0.270E+02 -.529E+02 -.727E+01   0.528E+00 0.433E+00 0.189E+00   -.156E-01 -.440E-02 -.699E-02
   -.177E+01 -.124E+00 0.936E+01   0.188E+01 0.133E+00 -.936E+01   0.172E+00 0.738E-02 0.642E-02   -.885E-02 0.117E-02 -.102E-01
   0.143E+03 -.194E+00 0.224E+03   -.143E+03 0.196E+00 -.223E+03   0.715E+00 -.479E-02 0.123E+01   0.967E-02 0.220E-02 -.930E-02
   0.322E+02 0.581E+02 0.266E+02   -.322E+02 -.581E+02 -.269E+02   -.719E-01 -.945E-01 -.192E+00   0.145E-01 -.115E-01 -.537E-03
   0.333E+02 -.575E+02 0.273E+02   -.333E+02 0.575E+02 -.276E+02   -.310E-01 0.734E-01 -.176E+00   0.121E-01 0.104E-01 0.102E-02
   0.604E-02 -.575E-02 0.507E+02   -.693E-02 0.519E-02 -.502E+02   -.841E-03 0.221E-03 0.760E+00   -.123E-03 0.246E-03 -.129E-01
   -.906E+00 0.227E+02 0.120E+02   0.884E+00 -.227E+02 -.120E+02   -.315E-01 -.391E-02 -.122E+00   -.302E-02 -.103E-01 -.607E-02
   0.944E+00 -.227E+02 0.119E+02   -.923E+00 0.227E+02 -.119E+02   0.316E-01 0.353E-02 -.122E+00   0.305E-02 0.100E-01 -.609E-02
   -.143E+03 0.140E+00 0.224E+03   0.143E+03 -.144E+00 -.223E+03   -.713E+00 0.339E-02 0.123E+01   -.970E-02 -.153E-02 -.904E-02
   -.333E+02 0.574E+02 0.274E+02   0.334E+02 -.575E+02 -.276E+02   0.308E-01 -.737E-01 -.175E+00   -.122E-01 -.103E-01 0.112E-02
   -.321E+02 -.581E+02 0.266E+02   0.322E+02 0.581E+02 -.269E+02   0.723E-01 0.950E-01 -.192E+00   -.145E-01 0.110E-01 -.137E-03
   -.267E-01 0.379E-01 -.111E+03   0.311E-01 -.376E-01 0.112E+03   -.403E-02 -.396E-03 -.970E+00   0.705E-04 0.811E-04 0.141E-01
   0.106E+01 0.352E+02 0.775E+02   -.119E+01 -.346E+02 -.843E+02   0.108E+00 -.468E+00 0.603E+01   0.101E-02 -.945E-02 -.381E-02
   -.111E+01 -.353E+02 0.775E+02   0.124E+01 0.347E+02 -.844E+02   -.112E+00 0.466E+00 0.603E+01   -.107E-02 0.901E-02 -.394E-02
   0.358E+02 0.482E+00 0.852E+02   -.352E+02 -.558E+00 -.937E+02   -.561E+00 0.686E-01 0.736E+01   0.950E-02 0.180E-02 0.788E-02
   0.495E+01 0.160E+02 0.854E+02   -.443E+01 -.158E+02 -.922E+02   -.431E+00 -.109E+00 0.599E+01   0.510E-02 -.771E-02 0.254E-02
   0.487E+01 -.141E+02 0.853E+02   -.436E+01 0.138E+02 -.921E+02   -.435E+00 0.208E+00 0.593E+01   0.771E-02 0.905E-02 0.529E-02
   -.359E+02 -.496E+00 0.852E+02   0.352E+02 0.576E+00 -.936E+02   0.557E+00 -.711E-01 0.735E+01   -.946E-02 -.160E-02 0.795E-02
   -.489E+01 0.140E+02 0.852E+02   0.437E+01 -.138E+02 -.921E+02   0.433E+00 -.211E+00 0.593E+01   -.774E-02 -.919E-02 0.508E-02
   -.495E+01 -.160E+02 0.854E+02   0.444E+01 0.159E+02 -.923E+02   0.431E+00 0.101E+00 0.599E+01   -.500E-02 0.749E-02 0.242E-02
   0.112E+01 -.307E+03 -.213E+03   -.128E+01 0.325E+03 0.229E+03   0.157E+00 -.155E+02 -.140E+02   -.638E-02 0.602E-02 0.111E-01
   -.115E+01 0.307E+03 -.213E+03   0.132E+01 -.325E+03 0.229E+03   -.157E+00 0.155E+02 -.140E+02   0.655E-02 -.559E-02 0.110E-01
   -.257E-02 0.118E+00 -.118E+03   0.257E-02 -.131E+00 0.126E+03   -.950E-04 0.112E-01 -.693E+01   0.211E-04 -.137E-03 0.174E-01
   0.586E+02 -.215E+02 -.106E+03   -.602E+02 0.207E+02 0.112E+03   0.134E+01 0.722E+00 -.595E+01   0.241E-01 0.318E-02 0.694E-02
   0.580E+02 0.197E+02 -.105E+03   -.595E+02 -.188E+02 0.112E+03   0.125E+01 -.833E+00 -.597E+01   0.237E-01 -.220E-02 0.985E-02
   0.618E+01 -.188E+00 -.994E+02   -.628E+01 0.231E+00 0.106E+03   0.850E-01 -.481E-01 -.596E+01   0.119E-01 -.889E-03 0.166E-02
   -.580E+02 -.198E+02 -.105E+03   0.595E+02 0.189E+02 0.112E+03   -.125E+01 0.831E+00 -.597E+01   -.236E-01 0.221E-02 0.980E-02
   -.587E+02 0.215E+02 -.106E+03   0.602E+02 -.207E+02 0.112E+03   -.134E+01 -.725E+00 -.595E+01   -.241E-01 -.302E-02 0.691E-02
   -.618E+01 0.163E+00 -.994E+02   0.628E+01 -.204E+00 0.106E+03   -.844E-01 0.468E-01 -.596E+01   -.119E-01 0.600E-03 0.162E-02
   -.469E-01 -.209E-01 0.152E+03   0.500E-01 0.223E-01 -.154E+03   -.240E-02 -.113E-02 0.185E+01   0.166E-03 -.234E-04 -.143E-01
   0.433E+00 0.456E+02 -.755E+02   -.479E+00 -.456E+02 0.826E+02   0.371E-01 -.163E-01 -.617E+01   0.199E-02 -.620E-02 0.160E-02
   -.454E+00 -.456E+02 -.755E+02   0.500E+00 0.456E+02 0.827E+02   -.371E-01 0.123E-01 -.617E+01   -.192E-02 0.616E-02 0.154E-02
   0.361E+02 0.253E+00 -.474E+02   -.348E+02 -.265E+00 0.512E+02   -.977E+00 0.468E-02 -.329E+01   -.259E-02 0.112E-02 -.742E-02
   0.161E+02 0.164E+02 -.936E+02   -.165E+02 -.163E+02 0.101E+03   0.337E+00 -.523E-01 -.657E+01   0.999E-02 -.126E-01 0.271E-02
   0.145E+02 -.165E+02 -.941E+02   -.148E+02 0.164E+02 0.102E+03   0.224E+00 0.355E-01 -.659E+01   0.107E-01 0.975E-02 0.130E-02
   -.361E+02 -.267E+00 -.473E+02   0.348E+02 0.280E+00 0.511E+02   0.974E+00 -.617E-02 -.329E+01   0.268E-02 -.800E-03 -.746E-02
   -.145E+02 0.165E+02 -.941E+02   0.148E+02 -.164E+02 0.102E+03   -.223E+00 -.325E-01 -.659E+01   -.107E-01 -.978E-02 0.142E-02
   -.161E+02 -.164E+02 -.936E+02   0.165E+02 0.163E+02 0.101E+03   -.334E+00 0.516E-01 -.657E+01   -.100E-01 0.123E-01 0.283E-02
   0.261E+03 0.152E+00 0.112E+03   -.279E+03 -.200E+00 -.123E+03   0.156E+02 0.296E-01 0.104E+02   0.131E-01 0.537E-02 -.927E-02
   0.292E+02 0.376E+02 0.102E+03   -.300E+02 -.371E+02 -.110E+03   0.621E+00 -.382E+00 0.666E+01   0.101E-01 -.158E-01 0.599E-02
   0.283E+02 -.396E+02 0.102E+03   -.289E+02 0.394E+02 -.110E+03   0.512E+00 0.185E+00 0.664E+01   0.707E-02 0.142E-01 0.656E-02
   0.383E-01 0.132E-01 0.699E+02   -.422E-01 -.154E-01 -.734E+02   0.294E-02 0.195E-02 0.313E+01   0.229E-04 0.163E-03 -.894E-02
   0.560E+00 0.217E+02 0.104E+03   -.595E+00 -.222E+02 -.111E+03   0.195E-01 0.385E+00 0.657E+01   -.401E-03 -.699E-02 0.271E-02
   -.557E+00 -.217E+02 0.104E+03   0.591E+00 0.222E+02 -.111E+03   -.190E-01 -.386E+00 0.657E+01   0.316E-03 0.682E-02 0.277E-02
   -.261E+03 -.180E+00 0.112E+03   0.279E+03 0.228E+00 -.123E+03   -.156E+02 -.293E-01 0.104E+02   -.128E-01 -.545E-02 -.950E-02
   -.283E+02 0.396E+02 0.102E+03   0.289E+02 -.393E+02 -.110E+03   -.512E+00 -.189E+00 0.665E+01   -.715E-02 -.142E-01 0.650E-02
   -.292E+02 -.377E+02 0.102E+03   0.299E+02 0.372E+02 -.110E+03   -.620E+00 0.373E+00 0.666E+01   -.986E-02 0.156E-01 0.602E-02
   0.321E+02 -.395E+02 0.145E+03   -.321E+02 0.396E+02 -.152E+03   0.765E-01 -.138E+00 0.622E+01   0.209E-02 0.999E-02 -.674E-02
   0.314E+02 0.393E+02 0.144E+03   -.314E+02 -.395E+02 -.152E+03   0.129E-01 0.168E+00 0.622E+01   0.385E-02 -.108E-01 -.780E-02
   0.536E+01 0.704E+00 0.111E+03   -.515E+01 -.763E+00 -.119E+03   -.181E+00 0.395E-01 0.633E+01   0.386E-02 0.474E-03 0.552E-02
   -.496E+00 -.928E+01 0.111E+03   0.556E+00 0.916E+01 -.118E+03   -.616E-01 0.123E+00 0.629E+01   0.268E-02 0.348E-02 -.100E-01
   0.515E+00 0.932E+01 0.111E+03   -.576E+00 -.921E+01 -.118E+03   0.624E-01 -.119E+00 0.629E+01   -.289E-02 -.330E-02 -.101E-01
   0.382E-01 -.286E-02 0.105E+03   -.419E-01 0.310E-02 -.112E+03   0.351E-02 -.751E-03 0.620E+01   0.216E-03 -.144E-03 -.313E-02
   -.314E+02 -.393E+02 0.144E+03   0.314E+02 0.394E+02 -.152E+03   -.127E-01 -.167E+00 0.622E+01   -.374E-02 0.108E-01 -.786E-02
   -.321E+02 0.396E+02 0.145E+03   0.322E+02 -.397E+02 -.152E+03   -.795E-01 0.144E+00 0.623E+01   -.197E-02 -.981E-02 -.674E-02
   -.536E+01 -.743E+00 0.111E+03   0.515E+01 0.805E+00 -.119E+03   0.182E+00 -.415E-01 0.633E+01   -.401E-02 -.688E-03 0.557E-02
   0.225E+02 -.587E+00 -.110E+03   -.228E+02 0.615E+00 0.119E+03   0.249E+00 -.116E-01 -.858E+01   0.788E-02 -.827E-03 -.115E-01
   0.453E+01 0.120E+02 -.843E+02   -.422E+01 -.111E+02 0.908E+02   -.276E+00 -.814E+00 -.573E+01   0.101E-01 0.221E-02 -.493E-02
   0.465E+01 -.116E+02 -.845E+02   -.434E+01 0.107E+02 0.910E+02   -.281E+00 0.814E+00 -.573E+01   0.846E-02 -.861E-03 -.633E-02
   0.670E-02 0.209E-01 -.109E+03   -.643E-02 -.227E-01 0.118E+03   -.121E-03 0.158E-02 -.792E+01   -.148E-03 0.183E-03 -.520E-02
   0.714E-01 0.469E+01 -.906E+02   -.765E-01 -.415E+01 0.973E+02   0.839E-02 -.469E+00 -.587E+01   -.194E-02 -.586E-02 -.664E-02
   0.264E-01 -.463E+01 -.906E+02   -.307E-01 0.409E+01 0.973E+02   0.184E-03 0.475E+00 -.587E+01   0.240E-02 0.565E-02 -.671E-02
   -.225E+02 0.647E+00 -.110E+03   0.228E+02 -.678E+00 0.120E+03   -.250E+00 0.126E-01 -.859E+01   -.769E-02 0.108E-02 -.117E-01
   -.465E+01 0.116E+02 -.844E+02   0.434E+01 -.106E+02 0.909E+02   0.280E+00 -.814E+00 -.573E+01   -.860E-02 0.725E-03 -.620E-02
   -.451E+01 -.119E+02 -.843E+02   0.420E+01 0.110E+02 0.908E+02   0.279E+00 0.818E+00 -.573E+01   -.103E-01 -.248E-02 -.496E-02
   0.424E+02 -.438E+02 -.135E+03   -.437E+02 0.442E+02 0.142E+03   0.118E+01 -.349E+00 -.630E+01   0.891E-02 0.167E-01 -.865E-03
   0.405E+02 0.429E+02 -.135E+03   -.416E+02 -.431E+02 0.142E+03   0.105E+01 0.288E+00 -.630E+01   0.807E-02 -.154E-01 -.203E-03
   0.566E+01 0.693E+00 -.109E+03   -.606E+01 -.746E+00 0.117E+03   0.381E+00 0.502E-01 -.646E+01   0.479E-02 -.206E-02 -.583E-02
   -.664E-01 -.880E+01 -.120E+03   0.336E-01 0.889E+01 0.129E+03   0.426E-01 -.157E+00 -.732E+01   -.638E-03 0.211E-01 0.467E-02
   0.138E+00 0.882E+01 -.120E+03   -.112E+00 -.890E+01 0.129E+03   -.375E-01 0.158E+00 -.732E+01   0.544E-03 -.209E-01 0.478E-02
   0.508E-01 -.848E-02 -.108E+03   -.555E-01 0.883E-02 0.116E+03   0.579E-02 -.211E-03 -.656E+01   0.474E-04 -.234E-03 -.275E-02
   -.405E+02 -.429E+02 -.135E+03   0.416E+02 0.431E+02 0.142E+03   -.104E+01 -.288E+00 -.630E+01   -.805E-02 0.153E-01 -.302E-03
   -.423E+02 0.439E+02 -.135E+03   0.436E+02 -.442E+02 0.142E+03   -.117E+01 0.353E+00 -.630E+01   -.862E-02 -.162E-01 -.765E-03
   -.562E+01 -.733E+00 -.109E+03   0.601E+01 0.787E+00 0.117E+03   -.378E+00 -.499E-01 -.646E+01   -.485E-02 0.165E-02 -.590E-02
   0.303E+00 -.417E+02 0.588E+02   -.310E+00 0.431E+02 -.622E+02   -.106E-01 -.121E+01 0.296E+01   0.180E-02 0.791E-03 -.325E-03
   -.307E+00 0.418E+02 0.589E+02   0.311E+00 -.431E+02 -.624E+02   0.124E-01 0.121E+01 0.297E+01   -.154E-02 -.692E-03 -.257E-03
   -.918E-01 -.327E-01 0.983E+02   0.102E+00 0.338E-01 -.105E+03   -.100E-01 -.726E-03 0.600E+01   -.522E-04 -.164E-03 -.106E-01
   0.214E+02 -.206E+02 0.110E+03   -.222E+02 0.214E+02 -.118E+03   0.694E+00 -.682E+00 0.747E+01   0.104E-01 0.539E-02 -.113E-02
   0.221E+02 0.204E+02 0.110E+03   -.229E+02 -.211E+02 -.119E+03   0.712E+00 0.668E+00 0.751E+01   0.106E-01 -.372E-02 -.264E-02
   0.818E+01 -.201E-01 0.103E+03   -.856E+01 0.309E-01 -.110E+03   0.332E+00 -.774E-02 0.655E+01   0.396E-02 -.189E-02 -.539E-02
   -.221E+02 -.204E+02 0.110E+03   0.229E+02 0.211E+02 -.119E+03   -.713E+00 -.670E+00 0.752E+01   -.106E-01 0.355E-02 -.274E-02
   -.213E+02 0.206E+02 0.110E+03   0.221E+02 -.214E+02 -.118E+03   -.690E+00 0.684E+00 0.746E+01   -.105E-01 -.495E-02 -.967E-03
   -.847E+01 -.257E-01 0.103E+03   0.889E+01 0.177E-01 -.110E+03   -.359E+00 0.553E-02 0.655E+01   -.385E-02 0.150E-02 -.564E-02
 -----------------------------------------------------------------------------------------------
   0.116E-01 -.152E-01 0.151E+02   0.233E-12 0.107E-13 -.182E-11   0.280E-02 0.594E-02 -.305E+01   -.983E-04 -.509E-03 -.390E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00058      5.64178      2.39037         0.014319     -0.036712      0.030327
     -0.00060      9.45290      2.39055        -0.010074      0.042938      0.029545
      3.83488      1.88899      2.33945        -0.087942      0.009378      0.000725
      3.77046      5.66820      2.40105        -0.021867      0.021098     -0.021984
      3.76807      9.43304      2.40199        -0.019924     -0.029803     -0.028814
      7.48652      1.88498      2.33952         0.091237     -0.013199     -0.000339
      7.55331      5.66228      2.40195         0.018647      0.031435     -0.029546
      7.55097      9.42704      2.40099         0.021288     -0.019847     -0.021064
     -0.00235     -0.07685      0.12415        -0.007399      0.028451     -0.018592
      0.00209      3.85083      0.12330         0.005103     -0.027731     -0.017790
      0.00001      7.54763     -0.00370         0.000455      0.001286     -0.060262
      3.75492     -0.01013     -0.02408        -0.007730      0.013555      0.075698
      3.75944      3.78464     -0.02458        -0.006636     -0.004090      0.061539
      3.77205      7.54867     -0.00571        -0.004360     -0.003971      0.013061
      7.56187     -0.01066     -0.02451         0.002698      0.005832      0.064885
      7.56639      3.78401     -0.02404         0.005364     -0.013768      0.074600
      7.54938      7.54670     -0.00586         0.003873      0.002474      0.019969
      1.84882     -0.03152      7.20425        -0.008595      0.059392     -0.023118
      1.84957      3.80604      7.20360         0.003822     -0.056550     -0.019051
      1.87895      7.54806      7.18265         0.052649     -0.004035      0.022230
      5.65853     -0.02141      7.20621         0.013208      0.058060     -0.049928
      5.66284      3.79515      7.20616        -0.013721     -0.060314     -0.049744
      5.66115      7.54752      7.18735         0.005909     -0.000625      0.026665
      9.47199     -0.03245      7.20377        -0.006837      0.060825     -0.020182
      9.47233      3.80553      7.20398         0.010278     -0.065095     -0.020835
      9.44288      7.54707      7.18261        -0.044797      0.007954      0.020713
      1.97219      1.88641      4.85982         0.027438      0.002788     -0.095824
      1.88527      5.65977      4.78173         0.001031      0.035077     -0.010568
      1.88375      9.43562      4.78251         0.003358     -0.029381     -0.024024
      5.66079      1.88683      4.84877        -0.001385      0.000975     -0.066789
      5.66094      5.66071      4.78673         0.001486      0.004883      0.022421
      5.66044      9.43453      4.78671        -0.001285     -0.005005      0.023569
      9.34923      1.88723      4.86015        -0.026486     -0.000866     -0.101185
      9.43767      5.65969      4.78236        -0.002951      0.027550     -0.023561
      9.43609      9.43547      4.78173        -0.000949     -0.033996     -0.011494
      0.00010      1.88700      0.19404        -0.000213     -0.000113     -0.078694
     -0.00365      5.70833      0.36791         0.002467      0.038787      0.051020
      0.00369      9.38697      0.36806        -0.002614     -0.038855      0.051125
      3.81185      1.88843      0.39012        -0.010336      0.003819      0.007660
      3.78740      5.66203      0.41967         0.023357     -0.015393      0.002411
      3.78516      9.43689      0.41994         0.023870     -0.011570     -0.015466
      7.50965      1.88542      0.39010         0.009625     -0.003462      0.008063
      7.53630      5.65836      0.41990        -0.024195      0.012900     -0.015584
      7.53402      9.43322      0.41969        -0.023290      0.014105      0.001800
     -0.00984     -0.07643      1.91801         0.008059      0.012197      0.001772
      0.00973      3.85036      1.91738        -0.008139     -0.015696      0.006965
     -0.00002      7.54760      1.96437        -0.000156     -0.000702     -0.139058
      3.71089      0.01214      1.99215        -0.033024      0.059194      0.002682
      3.71568      3.76418      1.99373        -0.048814     -0.042093     -0.012600
      3.77133      7.55024      1.98674         0.007961     -0.013681     -0.006325
      7.60578      0.00966      1.99373         0.048265      0.042149     -0.012630
      7.61061      3.76169      1.99211         0.032295     -0.058709      0.002849
      7.55008      7.54499      1.98675        -0.007899      0.013937     -0.007290
     -0.00010      1.88691      4.59071         0.000594      0.000075      0.067224
      0.00164      5.65767      4.38381        -0.002347      0.002500      0.038047
     -0.00166      9.43753      4.38383         0.001925     -0.003327      0.039058
      3.78723      1.88631      4.36869         0.109464     -0.004902      0.030394
      3.78221      5.66659      4.38130        -0.011646      0.009961     -0.024250
      3.77843      9.43119      4.38023         0.005646     -0.013203     -0.012753
      7.53431      1.88751      4.36871        -0.110914      0.005162      0.030414
      7.54300      5.66400      4.38020        -0.006370      0.013553     -0.012696
      7.53921      9.42864      4.38132         0.012377     -0.010281     -0.024496
      1.87940      1.88928      2.75112        -0.003485     -0.010204      0.176702
      1.89752      5.67595      2.81906        -0.002173      0.012388     -0.017596
      1.89296      9.42856      2.81783         0.010446     -0.036557     -0.006746
      5.66076      1.88689      2.79781        -0.000621      0.000194      0.100101
      5.66264      5.63854      2.80392        -0.013473     -0.040950     -0.005552
      5.65879      9.45673      2.80394         0.013619      0.040671     -0.005856
      9.44220      1.88450      2.75104         0.001435      0.010410      0.178341
      9.42844      5.66672      2.81780        -0.009693      0.036077     -0.006971
      9.42393      9.41937      2.81906         0.000816     -0.013731     -0.016901
      1.91147     -0.00613      5.19247         0.040307      0.008931      0.004198
      1.91463      3.77978      5.19235         0.034686      0.007274     -0.000754
      1.89402      7.54897      5.21053         0.006040     -0.014460     -0.030960
      5.66198     -0.00237      5.21198        -0.007966      0.027164     -0.011338
      5.65945      3.77617      5.21199         0.008015     -0.026909     -0.011103
      5.66073      7.54764      5.20411         0.000458     -0.000842      0.013229
      9.40679     -0.00603      5.19236        -0.034468     -0.008797      0.000304
      9.40998      3.78005      5.19249        -0.041225     -0.009530      0.004404
      9.42744      7.54624      5.21056        -0.006271      0.014913     -0.030868
      1.88325      1.88650      6.76053         0.027402      0.015237      0.033829
      1.88278      5.66012      6.78159         0.000421     -0.024871     -0.027538
      1.88224      9.43643      6.78209        -0.000818      0.011886     -0.023740
      5.66073      1.88690      6.77835        -0.000080      0.000193     -0.011594
      5.66168      5.66048      6.77967         0.002266     -0.006454      0.001451
      5.65974      9.43479      6.77966        -0.001539      0.005648      0.001665
      9.43814      1.88731      6.76061        -0.027541     -0.016021      0.033589
      9.43922      5.65884      6.78210         0.000136     -0.009765     -0.023420
      9.43865      9.43511      6.78157        -0.000657      0.023285     -0.026849
      1.88226     -0.03048      9.16865         0.050847     -0.050847     -0.028412
      1.88376      3.80771      9.16582         0.064845      0.047903     -0.009378
      1.89437      7.54588      9.15662         0.043442      0.002066      0.004951
      5.65878     -0.01242      9.17062         0.016309     -0.075798      0.021390
      5.66267      3.78625      9.17059        -0.016987      0.075631      0.021093
      5.66070      7.54763      9.16581         0.001904     -0.000188      0.001263
      9.43769     -0.03388      9.16596        -0.064700     -0.048054     -0.009330
      9.43905      3.80431      9.16844        -0.051262      0.051130     -0.027888
      9.42714      7.54937      9.15662        -0.045065     -0.002044      0.003982
      0.00003      0.02250      7.56262        -0.018210     -0.001195     -0.016240
     -0.00009      3.75134      7.56268         0.017989      0.001178     -0.017088
      0.00004      7.54761      7.56731        -0.001515     -0.000025      0.067791
      3.76873      0.01109      7.60375         0.000192     -0.010946     -0.019103
      3.77178      3.76357      7.60423        -0.013143      0.009580     -0.015404
      3.77674      7.54848      7.59568        -0.002698     -0.000231      0.008589
      7.54964      0.01027      7.60428         0.013308     -0.009744     -0.015008
      7.55269      3.76276      7.60368        -0.001371      0.011118     -0.019821
      7.54473      7.54677      7.59570         0.004900     -0.000027      0.007688
 -----------------------------------------------------------------------------------
    total drift:                                0.007319      0.005282     -0.300201


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.99017167 eV

  energy  without entropy=    -1172.99017167  energy(sigma->0) =    -1172.99017167
 
 d Force = 0.1440356E-01[ 0.960E-02, 0.192E-01]  d Energy = 0.1427089E-01 0.133E-03
 d Force =-0.4148380E+01[-0.421E+01,-0.408E+01]  d Ewald  =-0.4148341E+01-0.395E-04


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


    POTLOK:  cpu time    2.7514: real time    2.7523


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.014271  1 .order   -0.014404   -0.019207   -0.009600
  (g-gl).g = 0.105E-01      g.g   = 0.175E-01  gl.gl    = 0.375E-01
 g(Force)  = 0.175E-01   g(Stress)= 0.000E+00 ortho     =-0.173E-02
 gamma     =   0.28104
 trial     =   1.13007
 opt step  =   2.51439  (harmonic =   2.25920) maximal distance =0.01457028
 next E    = -1172.995808   (d E  =  -0.01991)


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


    WAVPRE:  cpu time    0.0372: real time    0.0494
    FEWALD:  cpu time    0.0035: real time    0.0042

 real space projection operators:
  total allocation   :      26252.97 KBytes
  max/ min on nodes  :       2194.58       2171.34

    ORTHCH:  cpu time    0.3049: real time    0.3265
     LOOP+:  cpu time  509.6227: real time  519.2502


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


    POTLOK:  cpu time    0.3151: real time    0.3539
    SETDIJ:  cpu time    2.3078: real time    2.4718
     EDDAV:  cpu time   59.0804: real time   60.6813
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1209: real time    0.1211
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   61.8269: real time   63.6309

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7508835E-01  (-0.3381715E+00)
 number of electron     851.9999740 magnetization       3.9999994
 augmentation part      163.9549510 magnetization       0.8743180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.04617129
  -exchange      EXHF   =      2657.70961627
  -V(xc)+E(xc)   XCENC  =      3212.52143693
  PAW double counting   =    103456.72761989  -102504.55376425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.74581979
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.91509022 eV

  energy without entropy =    -1172.91509022  energy(sigma->0) =    -1172.91509022
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3185: real time    0.3206
    SETDIJ:  cpu time    2.4585: real time    2.4661
     EDDAV:  cpu time   60.2243: real time   60.7977
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1249: real time    0.1249
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.1285: real time   63.7115

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) :-0.7400950E-01  (-0.3819153E-01)
 number of electron     851.9999744 magnetization       3.9999993
 augmentation part      163.9565134 magnetization       0.8740057

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26115.91050300
  -exchange      EXHF   =      2657.71628609
  -V(xc)+E(xc)   XCENC  =      3212.51496953
  PAW double counting   =    103457.20107108  -102505.02849689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.95441854
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.98909972 eV

  energy without entropy =    -1172.98909972  energy(sigma->0) =    -1172.98909972
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3215: real time    0.3223
    SETDIJ:  cpu time    2.4467: real time    2.4473
     EDDAV:  cpu time   58.4817: real time   59.9823
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1234
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3735: real time   62.8775

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.5525470E-02  (-0.4042264E-02)
 number of electron     851.9999747 magnetization       3.9999994
 augmentation part      163.9565796 magnetization       0.8736286

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.03632409
  -exchange      EXHF   =      2657.73639249
  -V(xc)+E(xc)   XCENC  =      3212.51743059
  PAW double counting   =    103456.73800278  -102504.56253501
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.85958396
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99462519 eV

  energy without entropy =    -1172.99462519  energy(sigma->0) =    -1172.99462519
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3175: real time    0.3227
    SETDIJ:  cpu time    2.4901: real time    2.5078
     EDDAV:  cpu time   59.0082: real time   60.4901
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1225: real time    0.1257
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9407: real time   63.4486

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.2794458E-03  (-0.2526704E-03)
 number of electron     851.9999749 magnetization       3.9999993
 augmentation part      163.9565259 magnetization       0.8738829

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.11646006
  -exchange      EXHF   =      2657.73231235
  -V(xc)+E(xc)   XCENC  =      3212.51851896
  PAW double counting   =    103456.32740100  -102504.15340661
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.77470339
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99434574 eV

  energy without entropy =    -1172.99434574  energy(sigma->0) =    -1172.99434574
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3236: real time    0.3282
    SETDIJ:  cpu time    2.4298: real time    2.4542
     EDDAV:  cpu time   59.7022: real time   60.3261
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1222: real time    0.1222
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.5800: real time   63.2328

 eigenvalue-minimisations  :  2936
 total energy-change (2. order) : 0.9794335E-04  (-0.5114226E-04)
 number of electron     851.9999750 magnetization       3.9999994
 augmentation part      163.9567058 magnetization       0.8737605

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.14444477
  -exchange      EXHF   =      2657.72863754
  -V(xc)+E(xc)   XCENC  =      3212.51881906
  PAW double counting   =    103456.13038610  -102503.95788185
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.74175590
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99424780 eV

  energy without entropy =    -1172.99424780  energy(sigma->0) =    -1172.99424780
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3228
    SETDIJ:  cpu time    2.4792: real time    2.4798
     EDDAV:  cpu time   60.4215: real time   61.0652
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1229: real time    0.1237
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.3483: real time   63.9938

 eigenvalue-minimisations  :  2808
 total energy-change (2. order) : 0.1072789E-04  (-0.1522668E-04)
 number of electron     851.9999750 magnetization       3.9999994
 augmentation part      163.9567592 magnetization       0.8737319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.15097102
  -exchange      EXHF   =      2657.72853393
  -V(xc)+E(xc)   XCENC  =      3212.51880706
  PAW double counting   =    103456.01427152  -102503.84604272
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.73082786
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99423707 eV

  energy without entropy =    -1172.99423707  energy(sigma->0) =    -1172.99423707
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     19(   7)  ---------------------------------------


    POTLOK:  cpu time    0.3172: real time    0.3176
    SETDIJ:  cpu time    2.4441: real time    2.4446
     EDDAV:  cpu time   59.7497: real time   60.6499
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.5120: real time   63.4131

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) : 0.4172456E-05  (-0.4264880E-05)
 number of electron     851.9999750 magnetization       3.9999994
 augmentation part      163.9567592 magnetization       0.8737319

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57863.34513086
  -Hartree energ DENC   =    -26116.15660138
  -exchange      EXHF   =      2657.72837482
  -V(xc)+E(xc)   XCENC  =      3212.51878797
  PAW double counting   =    103455.90765886  -102503.74267587
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.72176931
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99423290 eV

  energy without entropy =    -1172.99423290  energy(sigma->0) =    -1172.99423290
  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 -72.2079       2 -72.2075       3 -72.4572       4 -72.5350       5 -72.5213
       6 -72.4568       7 -72.5214       8 -72.5344       9 -72.0403      10 -72.0414
      11 -72.2587      12 -72.5133      13 -72.5236      14 -72.5120      15 -72.5226
      16 -72.5129      17 -72.5135      18 -72.4790      19 -72.4800      20 -72.5160
      21 -72.5224      22 -72.5231      23 -72.5102      24 -72.4792      25 -72.4784
      26 -72.5185      27 -72.5872      28 -72.5077      29 -72.5015      30 -72.5946
      31 -72.5290      32 -72.5282      33 -72.5863      34 -72.5017      35 -72.5082
      36 -64.9848      37 -64.1615      38 -64.1598      39 -64.2778      40 -64.1989
      41 -64.1884      42 -64.2763      43 -64.1893      44 -64.1989      45 -63.8861
      46 -63.8881      47 -63.7921      48 -64.2710      49 -64.2868      50 -64.1827
      51 -64.2856      52 -64.2713      53 -64.1824      54 -65.1962      55 -64.1557
      56 -64.1563      57 -64.3829      58 -64.1851      59 -64.1759      60 -64.3825
      61 -64.1762      62 -64.1847      63 -65.0728      64 -64.1871      65 -64.1707
      66 -64.4083      67 -64.2125      68 -64.2119      69 -65.0723      70 -64.1706
      71 -64.1867      72 -64.1972      73 -64.1983      74 -64.1615      75 -64.2135
      76 -64.2143      77 -64.1756      78 -64.1984      79 -64.1961      80 -64.1633
      81 -64.3548      82 -64.2454      83 -64.2437      84 -64.2498      85 -64.2361
      86 -64.2344      87 -64.3529      88 -64.2458      89 -64.2468      90 -64.1295
      91 -64.1395      92 -64.1598      93 -64.1677      94 -64.1687      95 -64.1713
      96 -64.1393      97 -64.1292      98 -64.1606      99 -64.0859     100 -64.0862
     101 -64.1508     102 -64.1789     103 -64.1800     104 -64.1855     105 -64.1792
     106 -64.1785     107 -64.1930
 
 
 
 E-fermi :   2.3859     XC(G=0):  -8.7457     alpha+bet :-12.3988

 Fermi energy:         2.3858563253

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5605      1.00000
      2     -58.5330      1.00000
      3     -58.5320      1.00000
      4     -58.5106      1.00000
      5     -58.5067      1.00000
      6     -58.4983      1.00000
      7     -58.4940      1.00000
      8     -58.4935      1.00000
      9     -58.4901      1.00000
     10     -58.4889      1.00000
     11     -58.4853      1.00000
     12     -58.4828      1.00000
     13     -58.4814      1.00000
     14     -58.4789      1.00000
     15     -58.4782      1.00000
     16     -58.4759      1.00000
     17     -58.4699      1.00000
     18     -58.4681      1.00000
     19     -58.4659      1.00000
     20     -58.4653      1.00000
     21     -58.4643      1.00000
     22     -58.4613      1.00000
     23     -58.4557      1.00000
     24     -58.4534      1.00000
     25     -58.4395      1.00000
     26     -58.4390      1.00000
     27     -58.4368      1.00000
     28     -58.4366      1.00000
     29     -58.4136      1.00000
     30     -58.4122      1.00000
     31     -58.2424      1.00000
     32     -58.1876      1.00000
     33     -58.1864      1.00000
     34     -58.0270      1.00000
     35     -58.0257      1.00000
     36     -33.3465      1.00000
     37     -33.3309      1.00000
     38     -33.3262      1.00000
     39     -33.3182      1.00000
     40     -33.3124      1.00000
     41     -33.3108      1.00000
     42     -33.2938      1.00000
     43     -33.2892      1.00000
     44     -33.2876      1.00000
     45     -33.2723      1.00000
     46     -33.2664      1.00000
     47     -33.2571      1.00000
     48     -33.2567      1.00000
     49     -33.2444      1.00000
     50     -33.2427      1.00000
     51     -33.2416      1.00000
     52     -33.2355      1.00000
     53     -33.2341      1.00000
     54     -33.2153      1.00000
     55     -33.2148      1.00000
     56     -33.2082      1.00000
     57     -33.1984      1.00000
     58     -33.1953      1.00000
     59     -33.1935      1.00000
     60     -33.1894      1.00000
     61     -33.1805      1.00000
     62     -33.1758      1.00000
     63     -33.1548      1.00000
     64     -33.1527      1.00000
     65     -33.1397      1.00000
     66     -33.1374      1.00000
     67     -33.1334      1.00000
     68     -33.1292      1.00000
     69     -33.1259      1.00000
     70     -33.1232      1.00000
     71     -33.1169      1.00000
     72     -33.1109      1.00000
     73     -33.1096      1.00000
     74     -33.1077      1.00000
     75     -33.1069      1.00000
     76     -33.1040      1.00000
     77     -33.1022      1.00000
     78     -33.0971      1.00000
     79     -33.0938      1.00000
     80     -33.0917      1.00000
     81     -33.0911      1.00000
     82     -33.0886      1.00000
     83     -33.0877      1.00000
     84     -33.0855      1.00000
     85     -33.0844      1.00000
     86     -33.0817      1.00000
     87     -33.0718      1.00000
     88     -33.0700      1.00000
     89     -33.0518      1.00000
     90     -33.0500      1.00000
     91     -33.0482      1.00000
     92     -33.0441      1.00000
     93     -33.0413      1.00000
     94     -33.0403      1.00000
     95     -33.0374      1.00000
     96     -33.0255      1.00000
     97     -33.0228      1.00000
     98     -33.0105      1.00000
     99     -33.0097      1.00000
    100     -33.0091      1.00000
    101     -33.0009      1.00000
    102     -32.9920      1.00000
    103     -32.9915      1.00000
    104     -32.9861      1.00000
    105     -32.9859      1.00000
    106     -32.9832      1.00000
    107     -32.9791      1.00000
    108     -32.9761      1.00000
    109     -32.9754      1.00000
    110     -32.9720      1.00000
    111     -32.9647      1.00000
    112     -32.9588      1.00000
    113     -32.9579      1.00000
    114     -32.9573      1.00000
    115     -32.9556      1.00000
    116     -32.9532      1.00000
    117     -32.9514      1.00000
    118     -32.9504      1.00000
    119     -32.9365      1.00000
    120     -32.9340      1.00000
    121     -32.9329      1.00000
    122     -32.9125      1.00000
    123     -32.9101      1.00000
    124     -32.9091      1.00000
    125     -32.9086      1.00000
    126     -32.9059      1.00000
    127     -32.9026      1.00000
    128     -32.9013      1.00000
    129     -32.8997      1.00000
    130     -32.8252      1.00000
    131     -32.7957      1.00000
    132     -32.7897      1.00000
    133     -32.7350      1.00000
    134     -32.7218      1.00000
    135     -32.6701      1.00000
    136     -32.6520      1.00000
    137     -32.6043      1.00000
    138     -32.6003      1.00000
    139     -32.5979      1.00000
    140     -32.5942      1.00000
    141     -17.4026      1.00000
    142     -17.1203      1.00000
    143     -17.0422      1.00000
    144     -16.9851      1.00000
    145     -16.8780      1.00000
    146     -16.8113      1.00000
    147     -16.7423      1.00000
    148     -16.7412      1.00000
    149     -16.6719      1.00000
    150     -16.6199      1.00000
    151     -16.6164      1.00000
    152     -16.5847      1.00000
    153     -16.5476      1.00000
    154     -16.4073      1.00000
    155     -16.3199      1.00000
    156     -16.3087      1.00000
    157     -16.2629      1.00000
    158     -16.2533      1.00000
    159     -16.1034      1.00000
    160     -16.0864      1.00000
    161     -16.0245      1.00000
    162     -16.0164      1.00000
    163     -16.0025      1.00000
    164     -16.0005      1.00000
    165     -15.9971      1.00000
    166     -15.9932      1.00000
    167     -15.9815      1.00000
    168     -15.9625      1.00000
    169     -15.9537      1.00000
    170     -15.9466      1.00000
    171     -15.9192      1.00000
    172     -15.9151      1.00000
    173     -15.9145      1.00000
    174     -15.9058      1.00000
    175     -15.8911      1.00000
    176     -15.8906      1.00000
    177     -15.8898      1.00000
    178     -15.8747      1.00000
    179     -15.8645      1.00000
    180     -15.8347      1.00000
    181     -15.8156      1.00000
    182     -15.7617      1.00000
    183     -15.7536      1.00000
    184     -15.7310      1.00000
    185     -15.6917      1.00000
    186     -15.6858      1.00000
    187     -15.6793      1.00000
    188     -15.6644      1.00000
    189     -15.6428      1.00000
    190     -15.6403      1.00000
    191     -15.6352      1.00000
    192     -15.6052      1.00000
    193     -15.5963      1.00000
    194     -15.5871      1.00000
    195     -15.5676      1.00000
    196     -15.5598      1.00000
    197     -15.5581      1.00000
    198     -15.5511      1.00000
    199     -15.5482      1.00000
    200     -15.5421      1.00000
    201     -15.5153      1.00000
    202     -15.5021      1.00000
    203     -15.5011      1.00000
    204     -15.4855      1.00000
    205     -15.4838      1.00000
    206     -15.4262      1.00000
    207     -15.4099      1.00000
    208     -15.4054      1.00000
    209     -15.3902      1.00000
    210     -15.3815      1.00000
    211     -15.1387      1.00000
    212     -15.0342      1.00000
    213      -3.0733      1.00000
    214      -3.0625      1.00000
    215      -3.0566      1.00000
    216      -3.0375      1.00000
    217      -3.0241      1.00000
    218      -3.0237      1.00000
    219      -2.9949      1.00000
    220      -2.9948      1.00000
    221      -2.9887      1.00000
    222      -2.9673      1.00000
    223      -2.9639      1.00000
    224      -2.9513      1.00000
    225      -2.9447      1.00000
    226      -2.9382      1.00000
    227      -2.9265      1.00000
    228      -2.9252      1.00000
    229      -2.8734      1.00000
    230      -2.8585      1.00000
    231      -2.8413      1.00000
    232      -2.8195      1.00000
    233      -2.7431      1.00000
    234      -2.7154      1.00000
    235      -2.6174      1.00000
    236      -2.5948      1.00000
    237      -2.5273      1.00000
    238      -2.4833      1.00000
    239      -2.4556      1.00000
    240      -2.3933      1.00000
    241      -2.3679      1.00000
    242      -2.3019      1.00000
    243      -2.2584      1.00000
    244      -2.2419      1.00000
    245      -2.1998      1.00000
    246      -2.0924      1.00000
    247      -2.0574      1.00000
    248      -2.0472      1.00000
    249      -2.0291      1.00000
    250      -2.0148      1.00000
    251      -1.9937      1.00000
    252      -1.9651      1.00000
    253      -1.9602      1.00000
    254      -1.9540      1.00000
    255      -1.9450      1.00000
    256      -1.9336      1.00000
    257      -1.9247      1.00000
    258      -1.9136      1.00000
    259      -1.9121      1.00000
    260      -1.9062      1.00000
    261      -1.8877      1.00000
    262      -1.8811      1.00000
    263      -1.8776      1.00000
    264      -1.8687      1.00000
    265      -1.8432      1.00000
    266      -1.8262      1.00000
    267      -1.8078      1.00000
    268      -1.8033      1.00000
    269      -1.8002      1.00000
    270      -1.7561      1.00000
    271      -1.7294      1.00000
    272      -1.6786      1.00000
    273      -1.6674      1.00000
    274      -1.6606      1.00000
    275      -1.6173      1.00000
    276      -1.5259      1.00000
    277      -1.5135      1.00000
    278      -1.4732      1.00000
    279      -1.4725      1.00000
    280      -1.4636      1.00000
    281      -1.4608      1.00000
    282      -1.4268      1.00000
    283      -1.4065      1.00000
    284      -1.3910      1.00000
    285      -1.3565      1.00000
    286      -1.3555      1.00000
    287      -1.3244      1.00000
    288      -1.3193      1.00000
    289      -1.2925      1.00000
    290      -1.2831      1.00000
    291      -1.2679      1.00000
    292      -1.2641      1.00000
    293      -1.2495      1.00000
    294      -1.2224      1.00000
    295      -1.2161      1.00000
    296      -1.2082      1.00000
    297      -1.1956      1.00000
    298      -1.1676      1.00000
    299      -1.1627      1.00000
    300      -1.1545      1.00000
    301      -1.1448      1.00000
    302      -1.1316      1.00000
    303      -1.1277      1.00000
    304      -1.1217      1.00000
    305      -1.1073      1.00000
    306      -1.1016      1.00000
    307      -1.0975      1.00000
    308      -1.0884      1.00000
    309      -1.0861      1.00000
    310      -1.0500      1.00000
    311      -1.0466      1.00000
    312      -1.0457      1.00000
    313      -1.0427      1.00000
    314      -1.0420      1.00000
    315      -1.0123      1.00000
    316      -1.0021      1.00000
    317      -1.0007      1.00000
    318      -0.9610      1.00000
    319      -0.9249      1.00000
    320      -0.8584      1.00000
    321      -0.8402      1.00000
    322      -0.8309      1.00000
    323      -0.8260      1.00000
    324      -0.7411      1.00000
    325      -0.7220      1.00000
    326      -0.7213      1.00000
    327      -0.5102      1.00000
    328      -0.5086      1.00000
    329      -0.5062      1.00000
    330      -0.3630      1.00000
    331      -0.2913      1.00000
    332      -0.2612      1.00000
    333      -0.2611      1.00000
    334      -0.2169      1.00000
    335      -0.1856      1.00000
    336      -0.1633      1.00000
    337      -0.1568      1.00000
    338      -0.1442      1.00000
    339      -0.1335      1.00000
    340      -0.1282      1.00000
    341      -0.1234      1.00000
    342      -0.1143      1.00000
    343      -0.1117      1.00000
    344      -0.0972      1.00000
    345      -0.0965      1.00000
    346      -0.0291      1.00000
    347      -0.0061      1.00000
    348       0.0012      1.00000
    349       0.0397      1.00000
    350       0.1139      1.00000
    351       0.2153      1.00000
    352       0.3064      1.00000
    353       0.3242      1.00000
    354       0.3660      1.00000
    355       0.3672      1.00000
    356       0.4029      1.00000
    357       0.4101      1.00000
    358       0.4301      1.00000
    359       0.4444      1.00000
    360       0.4479      1.00000
    361       0.4518      1.00000
    362       0.4631      1.00000
    363       0.4893      1.00000
    364       0.5059      1.00000
    365       0.5323      1.00000
    366       0.5463      1.00000
    367       0.5488      1.00000
    368       0.5650      1.00000
    369       0.5942      1.00000
    370       0.6356      1.00000
    371       0.6487      1.00000
    372       0.6860      1.00000
    373       0.6930      1.00000
    374       0.7402      1.00000
    375       0.7412      1.00000
    376       0.7875      1.00000
    377       0.8578      1.00000
    378       0.8673      1.00000
    379       0.9676      1.00000
    380       1.0027      1.00000
    381       1.0751      1.00000
    382       1.0848      1.00000
    383       1.0854      1.00000
    384       1.1191      1.00000
    385       1.1580      1.00000
    386       1.1678      1.00000
    387       1.1737      1.00000
    388       1.2179      1.00000
    389       1.2391      1.00000
    390       1.2576      1.00000
    391       1.2596      1.00000
    392       1.2663      1.00000
    393       1.2759      1.00000
    394       1.2781      1.00000
    395       1.2803      1.00000
    396       1.3014      1.00000
    397       1.3068      1.00000
    398       1.3223      1.00000
    399       1.3512      1.00000
    400       1.3715      1.00000
    401       1.3776      1.00000
    402       1.3787      1.00000
    403       1.4043      1.00000
    404       1.4101      1.00000
    405       1.4323      1.00000
    406       1.4378      1.00000
    407       1.4557      1.00000
    408       1.4566      1.00000
    409       1.5082      1.00000
    410       1.5268      1.00000
    411       1.5688      1.00000
    412       1.6392      1.00000
    413       1.6568      1.00000
    414       1.6825      1.00000
    415       1.7640      1.00000
    416       1.8309      1.00000
    417       1.8731      1.00000
    418       1.8791      1.00000
    419       1.8924      1.00000
    420       1.9030      1.00000
    421       1.9200      1.00000
    422       1.9452      1.00000
    423       2.0051      1.00000
    424       2.0098      1.00000
    425       2.0280      1.00000
    426       2.0371      1.00000
    427       2.0402      1.00000
    428       2.0550      1.00000
    429       5.9093      0.00000
    430       6.2794      0.00000
    431       6.3507      0.00000
    432       6.7171      0.00000
    433       6.8213      0.00000
    434       6.8395      0.00000
    435       6.8408      0.00000
    436       6.8877      0.00000
    437       6.8992      0.00000
    438       6.9039      0.00000
    439       6.9049      0.00000
    440       6.9256      0.00000
    441       7.0097      0.00000
    442       7.0111      0.00000
    443       7.0277      0.00000
    444       7.0294      0.00000
    445       7.0325      0.00000
    446       7.0435      0.00000
    447       7.0786      0.00000
    448       7.0896      0.00000
    449       7.1055      0.00000
    450       7.1082      0.00000
    451       7.1241      0.00000
    452       7.1266      0.00000
    453       7.1462      0.00000
    454       7.1509      0.00000
    455       7.1850      0.00000
    456       7.1909      0.00000
    457       7.2151      0.00000
    458       7.2199      0.00000
    459       7.2291      0.00000
    460       7.2487      0.00000
    461       7.2564      0.00000
    462       7.2725      0.00000
    463       7.2921      0.00000
    464       7.3161      0.00000
    465       7.3315      0.00000
    466       7.3393      0.00000
    467       7.3513      0.00000
    468       7.3774      0.00000
    469       7.3809      0.00000
    470       7.4323      0.00000
    471       7.4408      0.00000
    472       7.4433      0.00000
    473       7.4462      0.00000
    474       7.4513      0.00000
    475       7.4590      0.00000
    476       7.4597      0.00000
    477       7.4625      0.00000
    478       7.4766      0.00000
    479       7.4858      0.00000
    480       7.5001      0.00000
    481       7.5143      0.00000
    482       7.5266      0.00000
    483       7.5284      0.00000
    484       7.5358      0.00000
    485       7.5507      0.00000
    486       7.5704      0.00000
    487       7.6112      0.00000
    488       7.6293      0.00000
    489       7.6653      0.00000
    490       7.6806      0.00000
    491       7.7134      0.00000
    492       7.7470      0.00000
    493       7.7675      0.00000
    494       7.7728      0.00000
    495       7.7801      0.00000
    496       7.8067      0.00000
    497       7.8477      0.00000
    498       7.8719      0.00000
    499       7.8838      0.00000
    500       7.9037      0.00000
    501       7.9076      0.00000
    502       7.9528      0.00000
    503       7.9679      0.00000
    504       7.9799      0.00000
    505       8.0089      0.00000
    506       8.0430      0.00000
    507       8.0621      0.00000
    508       8.1638      0.00000
    509       8.1891      0.00000
    510       8.2037      0.00000
    511       8.2431      0.00000
    512       8.2626      0.00000
    513       8.3126      0.00000
    514       8.3415      0.00000
    515       8.3505      0.00000
    516       8.3574      0.00000
    517       8.3982      0.00000
    518       8.4013      0.00000
    519       8.4054      0.00000
    520       8.4099      0.00000
    521       8.4154      0.00000
    522       8.4323      0.00000
    523       8.4677      0.00000
    524       8.4856      0.00000
    525       8.5060      0.00000
    526       8.5260      0.00000
    527       8.5375      0.00000
    528       8.6226      0.00000
    529       8.6455      0.00000
    530       8.6590      0.00000
    531       8.6938      0.00000
    532       8.7336      0.00000
    533       8.7718      0.00000
    534       8.7940      0.00000
    535       8.8641      0.00000
    536       8.9163      0.00000
    537       9.0688      0.00000
    538       9.0768      0.00000
    539       9.0927      0.00000
    540       9.1337      0.00000
    541       9.1421      0.00000
    542       9.1966      0.00000
    543       9.2050      0.00000
    544       9.2517      0.00000
    545       9.2591      0.00000
    546       9.5947      0.00000
    547       9.6402      0.00000
    548       9.6837      0.00000
    549       9.7273      0.00000
    550       9.7346      0.00000
    551       9.7524      0.00000
    552       9.7568      0.00000
    553       9.8025      0.00000
    554       9.8298      0.00000
    555       9.8327      0.00000
    556       9.8381      0.00000
    557       9.8549      0.00000
    558       9.8921      0.00000
    559       9.9374      0.00000
    560       9.9844      0.00000
    561       9.9874      0.00000
    562      10.0356      0.00000
    563      10.0388      0.00000
    564      10.0564      0.00000
    565      10.0590      0.00000
    566      10.0607      0.00000
    567      10.1045      0.00000
    568      10.1397      0.00000
 Fermi energy:         2.3858563253

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5828      1.00000
      2     -58.5818      1.00000
      3     -58.5628      1.00000
      4     -58.5116      1.00000
      5     -58.5079      1.00000
      6     -58.4995      1.00000
      7     -58.4952      1.00000
      8     -58.4949      1.00000
      9     -58.4915      1.00000
     10     -58.4900      1.00000
     11     -58.4866      1.00000
     12     -58.4839      1.00000
     13     -58.4827      1.00000
     14     -58.4807      1.00000
     15     -58.4795      1.00000
     16     -58.4769      1.00000
     17     -58.4714      1.00000
     18     -58.4707      1.00000
     19     -58.4671      1.00000
     20     -58.4667      1.00000
     21     -58.4657      1.00000
     22     -58.4625      1.00000
     23     -58.4569      1.00000
     24     -58.4542      1.00000
     25     -58.4539      1.00000
     26     -58.4535      1.00000
     27     -58.4420      1.00000
     28     -58.4413      1.00000
     29     -58.4392      1.00000
     30     -58.4388      1.00000
     31     -58.2440      1.00000
     32     -58.1851      1.00000
     33     -58.1840      1.00000
     34     -58.0577      1.00000
     35     -58.0564      1.00000
     36     -33.3566      1.00000
     37     -33.3440      1.00000
     38     -33.3331      1.00000
     39     -33.3281      1.00000
     40     -33.3246      1.00000
     41     -33.3160      1.00000
     42     -33.3147      1.00000
     43     -33.2947      1.00000
     44     -33.2886      1.00000
     45     -33.2758      1.00000
     46     -33.2718      1.00000
     47     -33.2686      1.00000
     48     -33.2660      1.00000
     49     -33.2543      1.00000
     50     -33.2534      1.00000
     51     -33.2521      1.00000
     52     -33.2413      1.00000
     53     -33.2399      1.00000
     54     -33.2266      1.00000
     55     -33.2229      1.00000
     56     -33.2191      1.00000
     57     -33.2071      1.00000
     58     -33.2040      1.00000
     59     -33.1994      1.00000
     60     -33.1958      1.00000
     61     -33.1882      1.00000
     62     -33.1822      1.00000
     63     -33.1779      1.00000
     64     -33.1576      1.00000
     65     -33.1515      1.00000
     66     -33.1455      1.00000
     67     -33.1365      1.00000
     68     -33.1348      1.00000
     69     -33.1326      1.00000
     70     -33.1313      1.00000
     71     -33.1294      1.00000
     72     -33.1221      1.00000
     73     -33.1179      1.00000
     74     -33.1163      1.00000
     75     -33.1137      1.00000
     76     -33.1119      1.00000
     77     -33.1094      1.00000
     78     -33.1075      1.00000
     79     -33.0998      1.00000
     80     -33.0984      1.00000
     81     -33.0964      1.00000
     82     -33.0928      1.00000
     83     -33.0923      1.00000
     84     -33.0902      1.00000
     85     -33.0897      1.00000
     86     -33.0872      1.00000
     87     -33.0790      1.00000
     88     -33.0757      1.00000
     89     -33.0626      1.00000
     90     -33.0558      1.00000
     91     -33.0529      1.00000
     92     -33.0496      1.00000
     93     -33.0482      1.00000
     94     -33.0475      1.00000
     95     -33.0393      1.00000
     96     -33.0392      1.00000
     97     -33.0381      1.00000
     98     -33.0272      1.00000
     99     -33.0149      1.00000
    100     -33.0135      1.00000
    101     -33.0122      1.00000
    102     -32.9982      1.00000
    103     -32.9961      1.00000
    104     -32.9954      1.00000
    105     -32.9933      1.00000
    106     -32.9912      1.00000
    107     -32.9908      1.00000
    108     -32.9825      1.00000
    109     -32.9804      1.00000
    110     -32.9752      1.00000
    111     -32.9710      1.00000
    112     -32.9655      1.00000
    113     -32.9636      1.00000
    114     -32.9625      1.00000
    115     -32.9612      1.00000
    116     -32.9605      1.00000
    117     -32.9587      1.00000
    118     -32.9563      1.00000
    119     -32.9431      1.00000
    120     -32.9366      1.00000
    121     -32.9358      1.00000
    122     -32.9183      1.00000
    123     -32.9152      1.00000
    124     -32.9149      1.00000
    125     -32.9126      1.00000
    126     -32.9117      1.00000
    127     -32.9086      1.00000
    128     -32.9073      1.00000
    129     -32.9013      1.00000
    130     -32.8259      1.00000
    131     -32.7946      1.00000
    132     -32.7891      1.00000
    133     -32.7396      1.00000
    134     -32.7377      1.00000
    135     -32.6888      1.00000
    136     -32.6830      1.00000
    137     -32.6244      1.00000
    138     -32.6219      1.00000
    139     -32.6195      1.00000
    140     -32.6091      1.00000
    141     -17.2059      1.00000
    142     -16.8381      1.00000
    143     -16.8339      1.00000
    144     -16.8014      1.00000
    145     -16.7450      1.00000
    146     -16.6189      1.00000
    147     -16.5935      1.00000
    148     -16.5878      1.00000
    149     -16.5406      1.00000
    150     -16.5374      1.00000
    151     -16.4403      1.00000
    152     -16.3038      1.00000
    153     -16.3017      1.00000
    154     -16.2508      1.00000
    155     -16.1719      1.00000
    156     -16.0998      1.00000
    157     -16.0022      1.00000
    158     -15.9996      1.00000
    159     -15.9950      1.00000
    160     -15.9786      1.00000
    161     -15.9777      1.00000
    162     -15.9700      1.00000
    163     -15.9678      1.00000
    164     -15.9537      1.00000
    165     -15.9492      1.00000
    166     -15.9390      1.00000
    167     -15.9181      1.00000
    168     -15.9135      1.00000
    169     -15.9109      1.00000
    170     -15.9074      1.00000
    171     -15.8986      1.00000
    172     -15.8862      1.00000
    173     -15.8859      1.00000
    174     -15.8782      1.00000
    175     -15.8698      1.00000
    176     -15.8222      1.00000
    177     -15.8116      1.00000
    178     -15.7462      1.00000
    179     -15.7409      1.00000
    180     -15.7128      1.00000
    181     -15.6941      1.00000
    182     -15.6756      1.00000
    183     -15.6711      1.00000
    184     -15.6570      1.00000
    185     -15.6348      1.00000
    186     -15.6284      1.00000
    187     -15.6127      1.00000
    188     -15.5945      1.00000
    189     -15.5833      1.00000
    190     -15.5802      1.00000
    191     -15.5622      1.00000
    192     -15.5515      1.00000
    193     -15.5463      1.00000
    194     -15.5415      1.00000
    195     -15.5374      1.00000
    196     -15.5273      1.00000
    197     -15.5107      1.00000
    198     -15.4900      1.00000
    199     -15.4817      1.00000
    200     -15.4768      1.00000
    201     -15.4703      1.00000
    202     -15.4142      1.00000
    203     -15.4082      1.00000
    204     -15.3854      1.00000
    205     -15.3753      1.00000
    206     -15.3729      1.00000
    207     -15.0263      1.00000
    208     -15.0097      1.00000
    209     -14.8029      1.00000
    210     -14.5805      1.00000
    211     -14.5781      1.00000
    212     -14.4528      1.00000
    213      -3.0493      1.00000
    214      -3.0459      1.00000
    215      -3.0345      1.00000
    216      -3.0238      1.00000
    217      -3.0203      1.00000
    218      -3.0137      1.00000
    219      -2.9880      1.00000
    220      -2.9781      1.00000
    221      -2.9775      1.00000
    222      -2.9557      1.00000
    223      -2.9457      1.00000
    224      -2.9319      1.00000
    225      -2.9243      1.00000
    226      -2.9185      1.00000
    227      -2.8757      1.00000
    228      -2.8746      1.00000
    229      -2.8490      1.00000
    230      -2.8253      1.00000
    231      -2.7956      1.00000
    232      -2.7245      1.00000
    233      -2.7098      1.00000
    234      -2.5769      1.00000
    235      -2.5262      1.00000
    236      -2.4278      1.00000
    237      -2.3923      1.00000
    238      -2.3817      1.00000
    239      -2.3722      1.00000
    240      -2.3719      1.00000
    241      -2.2860      1.00000
    242      -2.2248      1.00000
    243      -2.2193      1.00000
    244      -2.2185      1.00000
    245      -2.0851      1.00000
    246      -2.0300      1.00000
    247      -1.9863      1.00000
    248      -1.9545      1.00000
    249      -1.9528      1.00000
    250      -1.9503      1.00000
    251      -1.9385      1.00000
    252      -1.9274      1.00000
    253      -1.9204      1.00000
    254      -1.9180      1.00000
    255      -1.9069      1.00000
    256      -1.9025      1.00000
    257      -1.9001      1.00000
    258      -1.8805      1.00000
    259      -1.8765      1.00000
    260      -1.8408      1.00000
    261      -1.8173      1.00000
    262      -1.8146      1.00000
    263      -1.8060      1.00000
    264      -1.7895      1.00000
    265      -1.7562      1.00000
    266      -1.7536      1.00000
    267      -1.7386      1.00000
    268      -1.6861      1.00000
    269      -1.6554      1.00000
    270      -1.6487      1.00000
    271      -1.6392      1.00000
    272      -1.6333      1.00000
    273      -1.6275      1.00000
    274      -1.4966      1.00000
    275      -1.4508      1.00000
    276      -1.4376      1.00000
    277      -1.4121      1.00000
    278      -1.3760      1.00000
    279      -1.3679      1.00000
    280      -1.3399      1.00000
    281      -1.3270      1.00000
    282      -1.3242      1.00000
    283      -1.2882      1.00000
    284      -1.2736      1.00000
    285      -1.2726      1.00000
    286      -1.2628      1.00000
    287      -1.2606      1.00000
    288      -1.2544      1.00000
    289      -1.2206      1.00000
    290      -1.2179      1.00000
    291      -1.2171      1.00000
    292      -1.2141      1.00000
    293      -1.1945      1.00000
    294      -1.1730      1.00000
    295      -1.1533      1.00000
    296      -1.1526      1.00000
    297      -1.1372      1.00000
    298      -1.1315      1.00000
    299      -1.1159      1.00000
    300      -1.1146      1.00000
    301      -1.0929      1.00000
    302      -1.0823      1.00000
    303      -1.0814      1.00000
    304      -1.0723      1.00000
    305      -1.0550      1.00000
    306      -1.0480      1.00000
    307      -1.0373      1.00000
    308      -1.0359      1.00000
    309      -1.0187      1.00000
    310      -1.0031      1.00000
    311      -0.9980      1.00000
    312      -0.9802      1.00000
    313      -0.9259      1.00000
    314      -0.9086      1.00000
    315      -0.9052      1.00000
    316      -0.8741      1.00000
    317      -0.8640      1.00000
    318      -0.8243      1.00000
    319      -0.8194      1.00000
    320      -0.7716      1.00000
    321      -0.7377      1.00000
    322      -0.6861      1.00000
    323      -0.5914      1.00000
    324      -0.5782      1.00000
    325      -0.5463      1.00000
    326      -0.3669      1.00000
    327      -0.2564      1.00000
    328      -0.2547      1.00000
    329      -0.2344      1.00000
    330      -0.2331      1.00000
    331      -0.2210      1.00000
    332      -0.1742      1.00000
    333      -0.1556      1.00000
    334      -0.1464      1.00000
    335      -0.1287      1.00000
    336      -0.1260      1.00000
    337      -0.1215      1.00000
    338      -0.1192      1.00000
    339      -0.1044      1.00000
    340      -0.0841      1.00000
    341      -0.0334      1.00000
    342      -0.0128      1.00000
    343       0.0217      1.00000
    344       0.0399      1.00000
    345       0.0946      1.00000
    346       0.1502      1.00000
    347       0.2136      1.00000
    348       0.3399      1.00000
    349       0.3712      1.00000
    350       0.3981      1.00000
    351       0.4227      1.00000
    352       0.4346      1.00000
    353       0.4461      1.00000
    354       0.4538      1.00000
    355       0.4562      1.00000
    356       0.4777      1.00000
    357       0.4839      1.00000
    358       0.4927      1.00000
    359       0.5443      1.00000
    360       0.5489      1.00000
    361       0.5505      1.00000
    362       0.5766      1.00000
    363       0.5885      1.00000
    364       0.6196      1.00000
    365       0.6663      1.00000
    366       0.7007      1.00000
    367       0.7083      1.00000
    368       0.7152      1.00000
    369       0.7884      1.00000
    370       0.7912      1.00000
    371       0.7989      1.00000
    372       0.8616      1.00000
    373       0.8653      1.00000
    374       0.9362      1.00000
    375       0.9715      1.00000
    376       1.0902      1.00000
    377       1.1054      1.00000
    378       1.1376      1.00000
    379       1.1614      1.00000
    380       1.1709      1.00000
    381       1.1812      1.00000
    382       1.2128      1.00000
    383       1.2302      1.00000
    384       1.2643      1.00000
    385       1.2687      1.00000
    386       1.2689      1.00000
    387       1.2703      1.00000
    388       1.2830      1.00000
    389       1.2984      1.00000
    390       1.3205      1.00000
    391       1.3251      1.00000
    392       1.3280      1.00000
    393       1.3295      1.00000
    394       1.3649      1.00000
    395       1.3687      1.00000
    396       1.3854      1.00000
    397       1.3983      1.00000
    398       1.4211      1.00000
    399       1.4458      1.00000
    400       1.4671      1.00000
    401       1.4771      1.00000
    402       1.5098      1.00000
    403       1.5423      1.00000
    404       1.5529      1.00000
    405       1.5848      1.00000
    406       1.6002      1.00000
    407       1.6328      1.00000
    408       1.7000      1.00000
    409       1.7049      1.00000
    410       1.7251      1.00000
    411       1.7850      1.00000
    412       1.8477      1.00000
    413       1.8749      1.00000
    414       1.9057      1.00000
    415       1.9127      1.00000
    416       1.9230      1.00000
    417       2.0000      1.00000
    418       2.0055      1.00000
    419       2.0311      1.00000
    420       2.0535      1.00000
    421       2.0929      1.00000
    422       2.1105      1.00000
    423       2.1412      1.00000
    424       2.1433      1.00000
    425       4.7116      0.00000
    426       4.7264      0.00000
    427       4.7855      0.00000
    428       4.8247      0.00000
    429       5.9087      0.00000
    430       6.2674      0.00000
    431       6.3746      0.00000
    432       6.7155      0.00000
    433       6.8155      0.00000
    434       6.8319      0.00000
    435       6.8526      0.00000
    436       6.8903      0.00000
    437       6.9008      0.00000
    438       6.9179      0.00000
    439       6.9226      0.00000
    440       6.9237      0.00000
    441       7.0032      0.00000
    442       7.0232      0.00000
    443       7.0275      0.00000
    444       7.0284      0.00000
    445       7.0373      0.00000
    446       7.0650      0.00000
    447       7.0867      0.00000
    448       7.0867      0.00000
    449       7.1227      0.00000
    450       7.1283      0.00000
    451       7.1298      0.00000
    452       7.1437      0.00000
    453       7.1518      0.00000
    454       7.1529      0.00000
    455       7.1855      0.00000
    456       7.2124      0.00000
    457       7.2253      0.00000
    458       7.2478      0.00000
    459       7.2517      0.00000
    460       7.2625      0.00000
    461       7.2870      0.00000
    462       7.2886      0.00000
    463       7.2903      0.00000
    464       7.3159      0.00000
    465       7.3378      0.00000
    466       7.3419      0.00000
    467       7.3485      0.00000
    468       7.3728      0.00000
    469       7.3886      0.00000
    470       7.4267      0.00000
    471       7.4441      0.00000
    472       7.4452      0.00000
    473       7.4567      0.00000
    474       7.4640      0.00000
    475       7.4647      0.00000
    476       7.4861      0.00000
    477       7.4994      0.00000
    478       7.5007      0.00000
    479       7.5012      0.00000
    480       7.5077      0.00000
    481       7.5120      0.00000
    482       7.5312      0.00000
    483       7.5459      0.00000
    484       7.5622      0.00000
    485       7.5728      0.00000
    486       7.5921      0.00000
    487       7.6539      0.00000
    488       7.6799      0.00000
    489       7.7011      0.00000
    490       7.7077      0.00000
    491       7.7623      0.00000
    492       7.7661      0.00000
    493       7.7814      0.00000
    494       7.7838      0.00000
    495       7.7911      0.00000
    496       7.8753      0.00000
    497       7.8781      0.00000
    498       7.8807      0.00000
    499       7.9029      0.00000
    500       7.9157      0.00000
    501       7.9204      0.00000
    502       7.9554      0.00000
    503       7.9944      0.00000
    504       8.0046      0.00000
    505       8.0539      0.00000
    506       8.0701      0.00000
    507       8.1691      0.00000
    508       8.2049      0.00000
    509       8.2092      0.00000
    510       8.2657      0.00000
    511       8.2680      0.00000
    512       8.3132      0.00000
    513       8.3396      0.00000
    514       8.3511      0.00000
    515       8.3575      0.00000
    516       8.3582      0.00000
    517       8.3988      0.00000
    518       8.4099      0.00000
    519       8.4112      0.00000
    520       8.4187      0.00000
    521       8.4227      0.00000
    522       8.4420      0.00000
    523       8.4700      0.00000
    524       8.4889      0.00000
    525       8.5107      0.00000
    526       8.5336      0.00000
    527       8.6222      0.00000
    528       8.6264      0.00000
    529       8.6750      0.00000
    530       8.6858      0.00000
    531       8.6966      0.00000
    532       8.7463      0.00000
    533       8.7745      0.00000
    534       8.8051      0.00000
    535       8.8730      0.00000
    536       8.9241      0.00000
    537       9.0680      0.00000
    538       9.0809      0.00000
    539       9.1092      0.00000
    540       9.1346      0.00000
    541       9.1431      0.00000
    542       9.1980      0.00000
    543       9.2202      0.00000
    544       9.2594      0.00000
    545       9.2829      0.00000
    546       9.6085      0.00000
    547       9.6408      0.00000
    548       9.7012      0.00000
    549       9.7405      0.00000
    550       9.7540      0.00000
    551       9.7569      0.00000
    552       9.7666      0.00000
    553       9.8156      0.00000
    554       9.8345      0.00000
    555       9.8348      0.00000
    556       9.8414      0.00000
    557       9.8551      0.00000
    558       9.8969      0.00000
    559       9.9584      0.00000
    560       9.9920      0.00000
    561      10.0113      0.00000
    562      10.0421      0.00000
    563      10.0446      0.00000
    564      10.0588      0.00000
    565      10.0622      0.00000
    566      10.0657      0.00000
    567      10.1068      0.00000
    568      10.1425      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
 -4.762 -19.250   0.014   0.012  -0.000  -0.016  -0.011   0.000
-19.250   7.208   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.157   0.013  -0.000   7.552  -0.010   0.000
  0.012   0.002   0.013 -23.221  -0.000  -0.010   7.596   0.000
 -0.000  -0.000  -0.000  -0.000 -23.231   0.000   0.000   7.603
 -0.016   0.002   7.552  -0.010   0.000   6.382   0.004  -0.000
 -0.011   0.002  -0.010   7.596   0.000   0.004   6.367  -0.000
  0.000  -0.000   0.000   0.000   7.603  -0.000  -0.000   6.360
 -0.000  -0.000  -0.000  -0.000   0.011   0.000  -0.000  -0.008
  0.005   0.007   0.023   0.012  -0.000  -0.009  -0.008  -0.000
 -0.006  -0.009  -0.011   0.006   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.004
 -0.022  -0.011  -0.019  -0.011  -0.000   0.012   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.011   0.000
 -0.008  -0.011  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.024  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.763 -19.247   0.015   0.012  -0.000  -0.018  -0.011   0.000
-19.247   7.206   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.007 -23.156   0.013  -0.000   7.551  -0.010   0.000
  0.012   0.002   0.013 -23.220  -0.000  -0.010   7.595   0.000
 -0.000  -0.000  -0.000  -0.000 -23.229   0.000   0.000   7.602
 -0.018   0.002   7.551  -0.010   0.000   6.383   0.004  -0.000
 -0.011   0.002  -0.010   7.595   0.000   0.004   6.368  -0.000
  0.000  -0.000   0.000   0.000   7.602  -0.000  -0.000   6.361
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.007  -0.009  -0.012   0.006   0.000   0.007  -0.005  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.030   0.015  -0.000  -0.013  -0.011   0.000
 -0.008  -0.010  -0.014   0.007   0.000   0.009  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.016  -0.007  -0.000  -0.022   0.000  -0.014   0.007
 -0.138   1.532  -0.003  -0.001   0.000  -0.040   0.001  -0.001  -0.002   0.198  -0.199  -0.001  -0.167   0.001  -0.122   0.121
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.002  -0.000   0.001  -0.070   0.015   0.000   0.032  -0.001   0.062  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.082  -0.000   0.000  -0.005   0.017   0.000   0.057  -0.000   0.003  -0.015
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000   0.000   0.050  -0.001  -0.004  -0.000  -0.000
 -0.000  -0.040  -0.080   0.001  -0.000   0.230   0.006  -0.000   0.003  -0.431   0.074   0.002   0.149  -0.002   0.271  -0.043
  0.000   0.001   0.002  -0.082  -0.000   0.006   0.193   0.000   0.001  -0.037   0.053  -0.001   0.276  -0.001   0.025  -0.032
  0.000  -0.001  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.008   0.002  -0.000   0.318  -0.004   0.004  -0.001   0.000
 -0.000  -0.002   0.001   0.000   0.003   0.003   0.001  -0.008   2.840  -0.010   0.003   0.186   0.035  -1.684   0.006  -0.002
  0.016   0.198  -0.070  -0.005   0.000  -0.431  -0.037   0.002  -0.010   3.934  -0.235  -0.004  -0.543   0.006  -2.444   0.133
 -0.007  -0.199   0.015   0.017   0.000   0.074   0.053  -0.000   0.003  -0.235   8.603   0.011   0.258  -0.002   0.131  -5.585
 -0.000  -0.001   0.000   0.000   0.050   0.002  -0.001   0.318   0.186  -0.004   0.011   3.283   0.001  -0.116   0.002  -0.007
 -0.022  -0.167   0.032   0.057  -0.001   0.149   0.276  -0.004   0.035  -0.543   0.258   0.001   9.977  -0.024   0.346  -0.158
  0.000   0.001  -0.001  -0.000  -0.004  -0.002  -0.001   0.004  -1.684   0.006  -0.002  -0.116  -0.024   1.001  -0.004   0.001
 -0.014  -0.122   0.062   0.003  -0.000   0.271   0.025  -0.001   0.006  -2.444   0.131   0.002   0.346  -0.004   1.540  -0.081
  0.007   0.121  -0.012  -0.015  -0.000  -0.043  -0.032   0.000  -0.002   0.133  -5.585  -0.007  -0.158   0.001  -0.081   3.671
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.001  -0.211  -0.116   0.002  -0.007  -2.086  -0.001   0.073  -0.001   0.005
  0.020   0.094  -0.026  -0.050   0.001  -0.094  -0.194   0.002  -0.024   0.346  -0.157  -0.001  -6.572   0.017  -0.230   0.101
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.315   1.657  10.199
    2        2.227   6.315   1.657  10.199
    3        2.234   6.326   1.649  10.209
    4        2.229   6.318   1.616  10.164
    5        2.229   6.319   1.617  10.166
    6        2.234   6.326   1.649  10.209
    7        2.229   6.319   1.617  10.166
    8        2.229   6.318   1.617  10.164
    9        2.240   6.332   1.693  10.264
   10        2.240   6.332   1.693  10.264
   11        2.239   6.341   1.650  10.229
   12        2.230   6.319   1.621  10.170
   13        2.230   6.319   1.620  10.168
   14        2.229   6.318   1.618  10.165
   15        2.230   6.319   1.620  10.169
   16        2.230   6.319   1.621  10.170
   17        2.229   6.318   1.618  10.165
   18        2.231   6.320   1.627  10.177
   19        2.231   6.320   1.627  10.178
   20        2.231   6.322   1.619  10.171
   21        2.229   6.318   1.621  10.168
   22        2.229   6.318   1.621  10.168
   23        2.231   6.321   1.621  10.173
   24        2.231   6.320   1.627  10.178
   25        2.231   6.320   1.627  10.177
   26        2.231   6.322   1.619  10.171
   27        2.233   6.320   1.629  10.182
   28        2.229   6.319   1.620  10.169
   29        2.230   6.319   1.620  10.169
   30        2.232   6.320   1.625  10.177
   31        2.229   6.318   1.618  10.166
   32        2.229   6.318   1.618  10.166
   33        2.233   6.320   1.629  10.182
   34        2.230   6.319   1.620  10.169
   35        2.229   6.319   1.620  10.169
   36        1.603   3.310   0.000   4.913
   37        1.580   3.572   0.000   5.153
   38        1.580   3.572   0.000   5.153
   39        1.576   3.552   0.000   5.128
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.127
   42        1.576   3.552   0.000   5.128
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.473   0.000   5.070
   46        1.597   3.473   0.000   5.070
   47        1.575   3.547   0.000   5.122
   48        1.576   3.542   0.000   5.118
   49        1.576   3.542   0.000   5.118
   50        1.576   3.550   0.000   5.125
   51        1.576   3.542   0.000   5.118
   52        1.576   3.542   0.000   5.118
   53        1.576   3.550   0.000   5.125
   54        1.601   3.291   0.000   4.891
   55        1.576   3.552   0.000   5.128
   56        1.576   3.552   0.000   5.128
   57        1.577   3.555   0.000   5.132
   58        1.577   3.551   0.000   5.128
   59        1.576   3.551   0.000   5.128
   60        1.577   3.555   0.000   5.132
   61        1.576   3.551   0.000   5.128
   62        1.576   3.551   0.000   5.128
   63        1.608   3.248   0.000   4.856
   64        1.577   3.554   0.000   5.131
   65        1.577   3.553   0.000   5.130
   66        1.578   3.567   0.000   5.145
   67        1.576   3.550   0.000   5.125
   68        1.576   3.550   0.000   5.125
   69        1.608   3.248   0.000   4.856
   70        1.577   3.553   0.000   5.130
   71        1.577   3.554   0.000   5.131
   72        1.577   3.548   0.000   5.124
   73        1.577   3.548   0.000   5.124
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.549   0.000   5.125
   78        1.577   3.548   0.000   5.124
   79        1.577   3.548   0.000   5.124
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.121
   82        1.577   3.555   0.000   5.132
   83        1.577   3.555   0.000   5.132
   84        1.576   3.548   0.000   5.125
   85        1.576   3.554   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.578   3.543   0.000   5.121
   88        1.577   3.555   0.000   5.132
   89        1.577   3.555   0.000   5.132
   90        1.576   3.551   0.000   5.127
   91        1.576   3.552   0.000   5.128
   92        1.576   3.554   0.000   5.130
   93        1.577   3.549   0.000   5.126
   94        1.577   3.549   0.000   5.126
   95        1.576   3.552   0.000   5.128
   96        1.576   3.552   0.000   5.128
   97        1.576   3.551   0.000   5.127
   98        1.576   3.553   0.000   5.130
   99        1.578   3.544   0.000   5.122
  100        1.578   3.544   0.000   5.122
  101        1.576   3.553   0.000   5.130
  102        1.576   3.549   0.000   5.125
  103        1.576   3.549   0.000   5.125
  104        1.576   3.552   0.000   5.128
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.745 475.644  57.041 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.002   0.004
    2        0.001   0.001   0.002   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.030
   10       -0.002  -0.003  -0.026  -0.030
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.730
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.014   0.727   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.749   0.000   0.763
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.749   0.000   0.763
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.009   0.000   0.009
   73        0.000   0.009   0.000   0.009
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.009   0.000   0.009
   79        0.000   0.009   0.000   0.009
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.022   0.000   0.023
  100        0.001   0.022   0.000   0.023
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.380  -0.232   3.206
 
    CHARGE:  cpu time    0.1243: real time    0.1244
    FORLOC:  cpu time    0.0333: real time    0.0334
    FORHF :  cpu time  113.5768: real time  114.3996
    FORNL :  cpu time    0.8297: real time    0.8349
    STRESS:  cpu time    2.3604: real time    2.3627
    FORCOR:  cpu time    0.3431: real time    2.3515
    FORHAR:  cpu time    0.0436: real time    0.0436
    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  -21668.47833-21532.14420-14663.24693    -5.49151     0.59560     0.69617
  Hartree  7187.08299  7203.46688 11725.63112    -3.06404     0.33144     0.37552
  E(xc)   -3309.31934 -3309.53165 -3308.29126    -0.00503     0.00063     0.00086
  Local     159.01559    44.12588-11275.97547     8.37619    -0.91828    -1.07114
  n-local -1025.61099 -1019.81612 -1022.21646     0.03939     0.00016    -0.01828
  augment  2313.54180  2309.77548  2304.83763    -0.01638     0.00450     0.00665
  Kinetic 15847.16639 15812.91067 15744.10349     0.22403     0.00073     0.01638
  Fock    -2678.20595 -2678.93830 -2680.04678     0.02863    -0.03037    -0.02777
  -------------------------------------------------------------------------------------
  Total      -5.56461    -0.90814    -5.96144     0.09130    -0.01559    -0.02160
  in kB      -7.26120    -1.18502    -7.77902     0.11913    -0.02034    -0.02819
  external pressure =       -5.41 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
 -----------------------------------------------------------------------------------------------
   0.115E+00 0.103E+03 -.333E+02   -.167E+00 -.102E+03 0.337E+02   -.169E-02 -.127E+01 -.364E+00   0.302E-02 -.162E-01 0.124E-01
   -.126E+00 -.103E+03 -.331E+02   0.177E+00 0.102E+03 0.335E+02   0.682E-02 0.126E+01 -.361E+00   -.297E-02 0.160E-01 0.125E-01
   0.133E+03 0.637E+00 -.310E+02   -.133E+03 -.667E+00 0.306E+02   0.372E+00 0.490E-01 -.422E+00   0.201E-01 0.161E-02 0.602E-02
   0.215E+02 0.462E+02 0.444E+00   -.217E+02 -.459E+02 -.509E+00   -.134E+00 0.126E+00 0.749E-01   0.163E-01 -.216E-01 0.737E-02
   0.226E+02 -.464E+02 0.574E+00   -.228E+02 0.462E+02 -.628E+00   -.102E+00 -.127E+00 0.886E-01   0.193E-01 0.192E-01 0.700E-02
   -.133E+03 -.587E+00 -.309E+02   0.133E+03 0.613E+00 0.305E+02   -.371E+00 -.460E-01 -.419E+00   -.204E-01 -.113E-02 0.599E-02
   -.226E+02 0.464E+02 0.555E+00   0.228E+02 -.462E+02 -.608E+00   0.101E+00 0.132E+00 0.881E-01   -.194E-01 -.193E-01 0.696E-02
   -.215E+02 -.462E+02 0.452E+00   0.217E+02 0.459E+02 -.516E+00   0.134E+00 -.126E+00 0.750E-01   -.163E-01 0.212E-01 0.729E-02
   -.760E+00 -.198E+03 -.914E+02   0.759E+00 0.198E+03 0.929E+02   -.365E-01 -.896E+00 0.256E+01   -.207E-02 0.122E-01 0.568E-02
   0.737E+00 0.198E+03 -.915E+02   -.737E+00 -.198E+03 0.930E+02   0.287E-01 0.896E+00 0.255E+01   0.224E-02 -.118E-01 0.523E-02
   -.334E-01 -.125E+00 -.141E+02   0.349E-01 0.128E+00 0.149E+02   -.460E-03 -.210E-02 0.263E+00   -.215E-03 -.284E-03 -.566E-02
   0.480E+02 -.414E+02 -.484E+02   -.484E+02 0.412E+02 0.479E+02   -.162E+00 -.791E-01 -.399E+00   0.203E-01 0.174E-01 0.110E-01
   0.484E+02 0.403E+02 -.486E+02   -.487E+02 -.400E+02 0.481E+02   -.108E+00 0.356E-01 -.398E+00   0.187E-01 -.155E-01 0.115E-01
   0.114E+02 -.631E+00 -.206E+02   -.114E+02 0.649E+00 0.206E+02   -.557E-01 -.191E-01 -.145E+00   0.132E-01 -.281E-02 -.115E-02
   -.483E+02 -.403E+02 -.486E+02   0.487E+02 0.401E+02 0.481E+02   0.108E+00 -.364E-01 -.399E+00   -.189E-01 0.155E-01 0.116E-01
   -.480E+02 0.415E+02 -.484E+02   0.483E+02 -.413E+02 0.480E+02   0.158E+00 0.785E-01 -.400E+00   -.205E-01 -.167E-01 0.110E-01
   -.114E+02 0.564E+00 -.208E+02   0.115E+02 -.579E+00 0.209E+02   0.539E-01 0.186E-01 -.145E+00   -.129E-01 0.229E-02 -.171E-02
   0.275E+02 -.545E+02 0.509E+01   -.281E+02 0.541E+02 -.453E+01   -.514E+00 -.440E+00 0.149E+00   0.137E-01 0.615E-02 -.915E-02
   0.268E+02 0.549E+02 0.591E+01   -.274E+02 -.545E+02 -.535E+01   -.531E+00 0.452E+00 0.160E+00   0.151E-01 -.521E-02 -.867E-02
   0.289E+01 0.508E-01 0.116E+02   -.303E+01 -.501E-01 -.116E+02   -.141E+00 -.214E-03 0.386E-01   0.110E-01 -.154E-02 -.886E-02
   0.316E+00 -.218E+02 0.995E+01   -.311E+00 0.217E+02 -.980E+01   -.235E-02 -.272E+00 0.139E+00   0.140E-02 0.664E-02 -.567E-02
   -.272E+00 0.218E+02 0.995E+01   0.270E+00 -.217E+02 -.980E+01   -.184E-02 0.266E+00 0.140E+00   -.160E-02 -.628E-02 -.570E-02
   0.349E+00 -.979E-01 0.936E+01   -.364E+00 0.101E+00 -.937E+01   0.331E-01 -.929E-02 0.110E+00   0.244E-03 -.226E-03 -.755E-02
   -.268E+02 -.550E+02 0.591E+01   0.274E+02 0.546E+02 -.535E+01   0.528E+00 -.460E+00 0.164E+00   -.150E-01 0.498E-02 -.889E-02
   -.275E+02 0.547E+02 0.514E+01   0.281E+02 -.543E+02 -.458E+01   0.514E+00 0.452E+00 0.148E+00   -.135E-01 -.539E-02 -.906E-02
   -.298E+01 -.188E+00 0.115E+02   0.313E+01 0.189E+00 -.115E+02   0.143E+00 0.782E-03 0.335E-01   -.116E-01 0.116E-02 -.880E-02
   0.146E+03 -.192E+00 0.222E+03   -.145E+03 0.185E+00 -.222E+03   0.742E+00 -.518E-02 0.119E+01   0.136E-01 0.164E-02 -.115E-01
   0.327E+02 0.572E+02 0.271E+02   -.327E+02 -.572E+02 -.274E+02   -.643E-01 -.107E+00 -.184E+00   0.120E-01 -.118E-01 -.143E-02
   0.334E+02 -.568E+02 0.280E+02   -.334E+02 0.568E+02 -.283E+02   -.305E-01 0.861E-01 -.170E+00   0.980E-02 0.105E-01 0.445E-03
   -.595E-02 0.294E-01 0.475E+02   0.689E-02 -.318E-01 -.469E+02   -.441E-03 0.332E-03 0.704E+00   -.207E-03 0.270E-03 -.157E-01
   -.978E+00 0.217E+02 0.127E+02   0.978E+00 -.216E+02 -.127E+02   -.296E-01 -.139E-01 -.913E-01   -.252E-02 -.122E-01 -.486E-02
   0.108E+01 -.217E+02 0.127E+02   -.108E+01 0.216E+02 -.127E+02   0.301E-01 0.136E-01 -.913E-01   0.255E-02 0.119E-01 -.489E-02
   -.146E+03 0.905E-01 0.222E+03   0.145E+03 -.849E-01 -.221E+03   -.739E+00 0.254E-02 0.119E+01   -.135E-01 -.119E-02 -.116E-01
   -.335E+02 0.569E+02 0.281E+02   0.335E+02 -.568E+02 -.284E+02   0.285E-01 -.867E-01 -.171E+00   -.992E-02 -.103E-01 0.640E-03
   -.327E+02 -.573E+02 0.271E+02   0.327E+02 0.572E+02 -.274E+02   0.647E-01 0.108E+00 -.184E+00   -.119E-01 0.114E-01 -.112E-02
   -.175E-01 0.259E-01 -.111E+03   0.211E-01 -.251E-01 0.112E+03   -.344E-02 -.334E-03 -.903E+00   0.795E-04 0.777E-04 0.225E-02
   0.123E+01 0.357E+02 0.767E+02   -.136E+01 -.351E+02 -.834E+02   0.124E+00 -.502E+00 0.591E+01   0.909E-03 -.767E-02 -.113E-02
   -.127E+01 -.357E+02 0.767E+02   0.141E+01 0.351E+02 -.835E+02   -.127E+00 0.501E+00 0.591E+01   -.950E-03 0.740E-02 -.116E-02
   0.361E+02 0.544E+00 0.855E+02   -.355E+02 -.614E+00 -.939E+02   -.529E+00 0.714E-01 0.744E+01   0.896E-02 0.118E-02 0.683E-02
   0.489E+01 0.161E+02 0.854E+02   -.436E+01 -.160E+02 -.924E+02   -.441E+00 -.110E+00 0.604E+01   0.560E-02 -.686E-02 0.267E-02
   0.512E+01 -.150E+02 0.853E+02   -.462E+01 0.148E+02 -.921E+02   -.413E+00 0.169E+00 0.598E+01   0.747E-02 0.748E-02 0.422E-02
   -.361E+02 -.547E+00 0.854E+02   0.355E+02 0.618E+00 -.939E+02   0.527E+00 -.719E-01 0.744E+01   -.897E-02 -.101E-02 0.689E-02
   -.514E+01 0.149E+02 0.852E+02   0.465E+01 -.147E+02 -.921E+02   0.410E+00 -.171E+00 0.598E+01   -.749E-02 -.755E-02 0.404E-02
   -.488E+01 -.161E+02 0.854E+02   0.436E+01 0.160E+02 -.923E+02   0.442E+00 0.105E+00 0.604E+01   -.553E-02 0.666E-02 0.257E-02
   0.776E+00 -.308E+03 -.214E+03   -.892E+00 0.325E+03 0.230E+03   0.105E+00 -.155E+02 -.140E+02   -.462E-02 0.658E-02 0.856E-02
   -.786E+00 0.308E+03 -.214E+03   0.901E+00 -.325E+03 0.230E+03   -.103E+00 0.155E+02 -.140E+02   0.474E-02 -.628E-02 0.846E-02
   0.540E-02 0.113E+00 -.118E+03   -.652E-02 -.125E+00 0.125E+03   0.998E-03 0.947E-02 -.669E+01   0.168E-04 -.107E-03 0.114E-01
   0.602E+02 -.211E+02 -.106E+03   -.619E+02 0.203E+02 0.113E+03   0.148E+01 0.816E+00 -.599E+01   0.175E-01 0.499E-02 0.594E-02
   0.596E+02 0.195E+02 -.106E+03   -.612E+02 -.185E+02 0.113E+03   0.139E+01 -.914E+00 -.598E+01   0.170E-01 -.402E-02 0.782E-02
   0.620E+01 0.147E+00 -.994E+02   -.635E+01 -.139E+00 0.106E+03   0.134E+00 -.334E-01 -.592E+01   0.100E-01 -.727E-03 0.208E-02
   -.596E+02 -.195E+02 -.106E+03   0.612E+02 0.186E+02 0.113E+03   -.139E+01 0.910E+00 -.598E+01   -.169E-01 0.401E-02 0.778E-02
   -.602E+02 0.211E+02 -.106E+03   0.620E+02 -.203E+02 0.113E+03   -.149E+01 -.818E+00 -.598E+01   -.175E-01 -.482E-02 0.593E-02
   -.621E+01 -.193E+00 -.993E+02   0.636E+01 0.189E+00 0.106E+03   -.135E+00 0.293E-01 -.592E+01   -.100E-01 0.488E-03 0.204E-02
   -.953E-01 -.294E-01 0.151E+03   0.103E+00 0.326E-01 -.153E+03   -.507E-02 -.274E-02 0.177E+01   0.120E-03 -.141E-04 -.279E-02
   0.379E+00 0.457E+02 -.756E+02   -.416E+00 -.457E+02 0.827E+02   0.382E-01 -.379E-01 -.618E+01   0.134E-02 -.601E-02 0.930E-03
   -.404E+00 -.457E+02 -.756E+02   0.440E+00 0.457E+02 0.827E+02   -.382E-01 0.347E-01 -.618E+01   -.134E-02 0.598E-02 0.898E-03
   0.375E+02 0.345E+00 -.469E+02   -.362E+02 -.370E+00 0.507E+02   -.101E+01 0.204E-01 -.333E+01   0.852E-04 0.808E-03 -.640E-02
   0.154E+02 0.155E+02 -.934E+02   -.158E+02 -.154E+02 0.101E+03   0.357E+00 -.148E+00 -.655E+01   0.810E-02 -.104E-01 0.139E-02
   0.140E+02 -.159E+02 -.938E+02   -.143E+02 0.158E+02 0.101E+03   0.269E+00 0.944E-01 -.656E+01   0.870E-02 0.836E-02 0.577E-03
   -.375E+02 -.353E+00 -.469E+02   0.363E+02 0.379E+00 0.508E+02   0.101E+01 -.217E-01 -.333E+01   -.353E-04 -.537E-03 -.643E-02
   -.140E+02 0.159E+02 -.938E+02   0.143E+02 -.158E+02 0.101E+03   -.269E+00 -.908E-01 -.655E+01   -.868E-02 -.837E-02 0.689E-03
   -.154E+02 -.156E+02 -.934E+02   0.157E+02 0.154E+02 0.101E+03   -.354E+00 0.146E+00 -.654E+01   -.807E-02 0.101E-01 0.149E-02
   0.262E+03 0.293E+00 0.113E+03   -.280E+03 -.369E+00 -.125E+03   0.157E+02 0.583E-01 0.105E+02   0.975E-02 0.417E-02 -.569E-02
   0.286E+02 0.371E+02 0.102E+03   -.293E+02 -.365E+02 -.110E+03   0.583E+00 -.495E+00 0.668E+01   0.794E-02 -.128E-01 0.502E-02
   0.281E+02 -.393E+02 0.102E+03   -.286E+02 0.389E+02 -.110E+03   0.486E+00 0.271E+00 0.667E+01   0.601E-02 0.114E-01 0.565E-02
   -.322E-02 0.241E-01 0.721E+02   0.475E-02 -.273E-01 -.756E+02   -.193E-02 0.298E-02 0.314E+01   -.485E-04 0.135E-03 -.640E-02
   0.674E+00 0.218E+02 0.103E+03   -.721E+00 -.222E+02 -.111E+03   0.176E-01 0.354E+00 0.653E+01   -.440E-03 -.791E-02 0.243E-02
   -.620E+00 -.218E+02 0.103E+03   0.663E+00 0.222E+02 -.111E+03   -.159E-01 -.355E+00 0.653E+01   0.380E-03 0.777E-02 0.247E-02
   -.262E+03 -.318E+00 0.113E+03   0.280E+03 0.396E+00 -.125E+03   -.157E+02 -.602E-01 0.105E+02   -.952E-02 -.428E-02 -.585E-02
   -.281E+02 0.392E+02 0.102E+03   0.287E+02 -.389E+02 -.110E+03   -.487E+00 -.275E+00 0.667E+01   -.606E-02 -.114E-01 0.563E-02
   -.286E+02 -.371E+02 0.102E+03   0.293E+02 0.366E+02 -.110E+03   -.583E+00 0.487E+00 0.668E+01   -.781E-02 0.126E-01 0.507E-02
   0.323E+02 -.411E+02 0.145E+03   -.323E+02 0.413E+02 -.153E+03   0.785E-01 -.125E+00 0.623E+01   0.334E-02 0.755E-02 -.591E-02
   0.318E+02 0.413E+02 0.145E+03   -.318E+02 -.416E+02 -.153E+03   0.382E-01 0.183E+00 0.620E+01   0.458E-02 -.775E-02 -.681E-02
   0.551E+01 0.579E+00 0.110E+03   -.529E+01 -.632E+00 -.118E+03   -.193E+00 0.339E-01 0.638E+01   0.399E-02 0.128E-03 0.383E-02
   -.265E+00 -.889E+01 0.111E+03   0.298E+00 0.880E+01 -.118E+03   -.315E-01 0.861E-01 0.624E+01   0.187E-02 0.287E-02 -.836E-02
   0.269E+00 0.890E+01 0.111E+03   -.298E+00 -.881E+01 -.118E+03   0.296E-01 -.836E-01 0.624E+01   -.204E-02 -.273E-02 -.841E-02
   0.923E-01 0.404E-02 0.105E+03   -.101E+00 -.431E-02 -.112E+03   0.824E-02 -.117E-02 0.622E+01   0.161E-03 -.122E-03 -.220E-02
   -.318E+02 -.413E+02 0.145E+03   0.318E+02 0.416E+02 -.153E+03   -.380E-01 -.181E+00 0.619E+01   -.448E-02 0.773E-02 -.685E-02
   -.323E+02 0.412E+02 0.146E+03   0.323E+02 -.415E+02 -.153E+03   -.792E-01 0.135E+00 0.624E+01   -.325E-02 -.737E-02 -.589E-02
   -.553E+01 -.635E+00 0.110E+03   0.531E+01 0.693E+00 -.118E+03   0.192E+00 -.366E-01 0.639E+01   -.412E-02 -.306E-03 0.390E-02
   0.232E+02 -.286E+00 -.109E+03   -.235E+02 0.312E+00 0.119E+03   0.313E+00 -.189E-01 -.866E+01   0.693E-02 -.479E-03 -.889E-02
   0.520E+01 0.981E+01 -.844E+02   -.495E+01 -.881E+01 0.910E+02   -.218E+00 -.806E+00 -.575E+01   0.838E-02 0.584E-03 -.442E-02
   0.514E+01 -.101E+02 -.849E+02   -.487E+01 0.909E+01 0.915E+02   -.244E+00 0.787E+00 -.578E+01   0.711E-02 0.156E-03 -.532E-02
   -.976E-02 0.223E-01 -.109E+03   0.118E-01 -.247E-01 0.118E+03   -.189E-02 0.295E-02 -.784E+01   -.128E-03 0.137E-03 -.362E-02
   -.628E-01 0.470E+01 -.902E+02   0.765E-01 -.417E+01 0.970E+02   -.118E-01 -.464E+00 -.591E+01   -.139E-02 -.463E-02 -.530E-02
   0.276E+00 -.458E+01 -.903E+02   -.310E+00 0.403E+01 0.970E+02   0.312E-01 0.475E+00 -.591E+01   0.175E-02 0.448E-02 -.536E-02
   -.232E+02 0.334E+00 -.109E+03   0.235E+02 -.363E+00 0.119E+03   -.312E+00 0.213E-01 -.867E+01   -.678E-02 0.697E-03 -.908E-02
   -.517E+01 0.101E+02 -.848E+02   0.490E+01 -.909E+01 0.914E+02   0.242E+00 -.781E+00 -.577E+01   -.724E-02 -.186E-03 -.522E-02
   -.521E+01 -.971E+01 -.844E+02   0.496E+01 0.870E+01 0.910E+02   0.217E+00 0.811E+00 -.575E+01   -.855E-02 -.843E-03 -.445E-02
   0.423E+02 -.434E+02 -.134E+03   -.436E+02 0.436E+02 0.141E+03   0.119E+01 -.247E+00 -.621E+01   0.741E-02 0.121E-01 0.253E-03
   0.408E+02 0.426E+02 -.134E+03   -.419E+02 -.428E+02 0.141E+03   0.107E+01 0.203E+00 -.618E+01   0.698E-02 -.111E-01 0.108E-02
   0.610E+01 0.524E+00 -.110E+03   -.656E+01 -.560E+00 0.118E+03   0.453E+00 0.304E-01 -.662E+01   0.505E-02 -.154E-02 -.496E-02
   0.217E+00 -.797E+01 -.119E+03   -.257E+00 0.789E+01 0.127E+03   0.470E-01 0.175E-01 -.721E+01   -.304E-03 0.154E-01 0.487E-02
   -.122E+00 0.799E+01 -.119E+03   0.158E+00 -.791E+01 0.127E+03   -.450E-01 -.161E-01 -.721E+01   0.207E-03 -.152E-01 0.495E-02
   0.132E+00 -.290E-01 -.109E+03   -.143E+00 0.314E-01 0.117E+03   0.129E-01 -.231E-02 -.667E+01   0.738E-04 -.193E-03 -.217E-02
   -.408E+02 -.427E+02 -.134E+03   0.420E+02 0.428E+02 0.141E+03   -.107E+01 -.205E+00 -.618E+01   -.696E-02 0.111E-01 0.104E-02
   -.423E+02 0.435E+02 -.134E+03   0.436E+02 -.437E+02 0.141E+03   -.118E+01 0.254E+00 -.621E+01   -.722E-02 -.118E-01 0.290E-03
   -.609E+01 -.590E+00 -.110E+03   0.655E+01 0.627E+00 0.118E+03   -.453E+00 -.325E-01 -.662E+01   -.513E-02 0.120E-02 -.507E-02
   -.155E+00 -.423E+02 0.578E+02   0.163E+00 0.437E+02 -.612E+02   -.917E-02 -.123E+01 0.288E+01   0.111E-02 0.163E-02 -.102E-02
   0.927E-01 0.423E+02 0.580E+02   -.995E-01 -.437E+02 -.613E+02   0.103E-01 0.123E+01 0.289E+01   -.907E-03 -.154E-02 -.979E-03
   -.652E-01 -.429E-01 0.101E+03   0.738E-01 0.449E-01 -.108E+03   -.108E-01 -.165E-02 0.614E+01   -.713E-04 -.144E-03 -.834E-02
   0.212E+02 -.205E+02 0.109E+03   -.220E+02 0.213E+02 -.117E+03   0.720E+00 -.644E+00 0.739E+01   0.831E-02 0.471E-02 -.114E-02
   0.217E+02 0.205E+02 0.109E+03   -.225E+02 -.212E+02 -.117E+03   0.745E+00 0.649E+00 0.741E+01   0.846E-02 -.344E-02 -.222E-02
   0.812E+01 -.147E+00 0.104E+03   -.844E+01 0.175E+00 -.112E+03   0.251E+00 -.268E-01 0.657E+01   0.379E-02 -.143E-02 -.479E-02
   -.216E+02 -.206E+02 0.109E+03   0.224E+02 0.213E+02 -.117E+03   -.742E+00 -.655E+00 0.742E+01   -.852E-02 0.331E-02 -.229E-02
   -.211E+02 0.206E+02 0.109E+03   0.219E+02 -.213E+02 -.117E+03   -.719E+00 0.649E+00 0.739E+01   -.835E-02 -.432E-02 -.103E-02
   -.862E+01 0.649E-01 0.104E+03   0.900E+01 -.866E-01 -.111E+03   -.295E+00 0.210E-01 0.657E+01   -.370E-02 0.110E-02 -.498E-02
 -----------------------------------------------------------------------------------------------
   0.343E-01 -.291E-01 0.147E+02   -.261E-12 -.409E-12 -.924E-12   -.321E-02 -.749E-03 -.286E+01   0.129E-03 -.338E-03 -.383E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00130      5.64200      2.39225        -0.024192      0.011238     -0.043087
     -0.00125      9.45267      2.39248         0.026259     -0.004920     -0.046880
      3.83458      1.88993      2.33901        -0.121450     -0.021713     -0.009093
      3.77079      5.66674      2.40029        -0.043437      0.112836     -0.023247
      3.76941      9.43295      2.40119        -0.081992     -0.090429     -0.026691
      7.48698      1.88407      2.33915         0.120724      0.018924     -0.011309
      7.55193      5.66237      2.40112         0.083627      0.094104     -0.025740
      7.55060      9.42857      2.40025         0.043671     -0.112165     -0.022609
     -0.00280     -0.07921      0.12475         0.000815      0.057010     -0.079467
      0.00262      3.85325      0.12413        -0.007211     -0.060409     -0.084580
      0.00001      7.54759     -0.00957         0.000843      0.004590      0.045290
      3.75641     -0.00802     -0.02175        -0.087188     -0.072948     -0.026974
      3.76039      3.78298     -0.02168        -0.054732      0.051683     -0.049885
      3.77176      7.54840     -0.00796         0.005527      0.013574      0.116256
      7.56102     -0.00910     -0.02168         0.053336     -0.049453     -0.048468
      7.56486      3.78199     -0.02175         0.087910      0.066219     -0.028822
      7.54963      7.54692     -0.00818        -0.005723     -0.012550      0.132328
      1.84892     -0.03113      7.20098        -0.029203      0.085290      0.089488
      1.85066      3.80630      7.20064        -0.037603     -0.091374      0.074503
      1.88206      7.54779      7.18397         0.002899      0.001910     -0.017246
      5.65931     -0.02118      7.20556        -0.000291      0.079654     -0.015755
      5.66200      3.79491      7.20552         0.000491     -0.086332     -0.014809
      5.66158      7.54743      7.18883        -0.002549     -0.000642     -0.021708
      9.47078     -0.03285      7.20089         0.033353      0.095810      0.075433
      9.47235      3.80518      7.20075         0.028463     -0.086764      0.088967
      9.43969      7.54729      7.18386         0.007005      0.002800     -0.017697
      1.97802      1.88643      4.85836        -0.090793      0.001422      0.019775
      1.88467      5.65951      4.78180         0.014458      0.077861     -0.021637
      1.88280      9.43550      4.78338         0.036925     -0.065867     -0.066480
      5.66072      1.88690      4.84469         0.000606     -0.001458      0.077704
      5.66068      5.65908      4.78775         0.020008      0.055654      0.029722
      5.66069      9.43611      4.78774        -0.020046     -0.053481      0.031824
      9.34348      1.88708      4.85852         0.090234      0.002131      0.023494
      9.43860      5.65987      4.78327        -0.036659      0.059700     -0.070807
      9.43674      9.43571      4.78180        -0.015948     -0.074542     -0.024381
      0.00010      1.88701      0.18570        -0.000280      0.000548     -0.060709
     -0.00349      5.71013      0.36911         0.006878      0.021576      0.039353
      0.00353      9.38528      0.36932        -0.006960     -0.025581      0.038152
      3.81291      1.88817      0.38898         0.004397      0.013994      0.046934
      3.78870      5.66238      0.41973         0.025367     -0.029622      0.015272
      3.78615      9.43583      0.41937         0.030329      0.007826     -0.001458
      7.50855      1.88569      0.38897        -0.004638     -0.012913      0.047686
      7.53531      5.65943      0.41934        -0.030822     -0.005284     -0.002494
      7.53270      9.43290      0.41976        -0.025016      0.026494      0.013588
     -0.00861     -0.07627      1.91659         0.000264      0.013382      0.050590
      0.00848      3.85011      1.91603        -0.000396     -0.015569      0.055556
     -0.00002      7.54761      1.95998         0.000013     -0.001331     -0.071716
      3.70700      0.01303      1.99146        -0.013570      0.099207      0.021205
      3.71143      3.76328      1.99238        -0.033230     -0.067294      0.018937
      3.77098      7.55034      1.98683         0.016736     -0.031723     -0.004251
      7.61001      0.01058      1.99236         0.033207      0.067617      0.019692
      7.61448      3.76081      1.99141         0.013041     -0.097822      0.021688
      7.55043      7.54491      1.98684        -0.016768      0.031281     -0.006726
     -0.00014      1.88692      4.59873         0.001997      0.000081      0.063239
      0.00129      5.65771      4.38408         0.007913     -0.004003      0.048729
     -0.00131      9.43748      4.38411        -0.008210      0.003243      0.050193
      3.79119      1.88644      4.36965         0.045216     -0.000971     -0.004342
      3.78118      5.66776      4.38040         0.025931     -0.004621     -0.019788
      3.77743      9.43037      4.37963         0.054879     -0.003815     -0.004616
      7.53029      1.88739      4.36966        -0.046454      0.001225     -0.004515
      7.54399      5.66484      4.37959        -0.055872      0.004432     -0.003860
      7.54024      9.42747      4.38040        -0.024376      0.004276     -0.019023
      1.87797      1.88805      2.75581         0.028737     -0.005462      0.157664
      1.89680      5.67782      2.81878         0.021631     -0.007687     -0.012444
      1.89309      9.42642      2.81767         0.013246     -0.022172      0.002888
      5.66075      1.88690      2.80043        -0.000805      0.000415      0.032382
      5.66259      5.63654      2.80352        -0.028539     -0.054976      0.001909
      5.65887      9.45873      2.80354         0.027313      0.054996      0.001623
      9.44351      1.88576      2.75579        -0.028349      0.005723      0.158164
      9.42832      5.66885      2.81764        -0.012199      0.021798      0.002668
      9.42458      9.41747      2.81877        -0.021469      0.006558     -0.010678
      1.91371     -0.00824      5.19336         0.047493      0.097178     -0.035225
      1.91673      3.78234      5.19337         0.046370     -0.080396     -0.050551
      1.89457      7.54861      5.20873         0.002975     -0.015738      0.025889
      5.66156     -0.00163      5.21279        -0.002310      0.014386     -0.031257
      5.65987      3.77541      5.21280         0.002099     -0.012870     -0.030971
      5.66072      7.54765      5.20460         0.001189     -0.001783      0.015888
      9.40469     -0.00858      5.19343        -0.046496      0.078630     -0.051065
      9.40772      3.78215      5.19340        -0.047808     -0.096811     -0.035252
      9.42689      7.54661      5.20874        -0.003571      0.016881      0.027194
      1.88416      1.88710      6.76256         0.041622      0.004360     -0.056702
      1.88222      5.65771      6.78147         0.006941      0.087818     -0.029054
      1.88173      9.43811      6.78223         0.001810     -0.085239     -0.026275
      5.66073      1.88688      6.77875        -0.000317      0.001164     -0.031005
      5.66190      5.66067      6.78072        -0.001624     -0.003180     -0.017680
      5.65951      9.43462      6.78071         0.003724      0.001315     -0.017302
      9.43721      1.88669      6.76268        -0.041527     -0.004223     -0.058959
      9.43972      5.65718      6.78223        -0.002851      0.089955     -0.025377
      9.43921      9.43757      6.78147        -0.007826     -0.093487     -0.028369
      1.88223     -0.03393      9.16881         0.081882     -0.038762     -0.034013
      1.88421      3.81121      9.16607         0.095471      0.040893     -0.003252
      1.89510      7.54607      9.15757         0.065079     -0.001660     -0.041601
      5.65921     -0.01624      9.17126         0.013762     -0.049199      0.027116
      5.66227      3.79007      9.17121        -0.016801      0.049400      0.027230
      5.66071      7.54764      9.16624         0.003523     -0.000414     -0.021472
      9.43724     -0.03737      9.16623        -0.094834     -0.040928     -0.003099
      9.43900      3.80775      9.16858        -0.078832      0.039833     -0.032231
      9.42640      7.54919      9.15758        -0.067921      0.001580     -0.044546
     -0.00083      0.02275      7.56097        -0.001478     -0.004170     -0.022288
      0.00070      3.75109      7.56102         0.004018      0.004427     -0.022820
      0.00006      7.54762      7.56963        -0.004070      0.000004      0.014096
      3.76793      0.01092      7.60356         0.043471     -0.003575     -0.006620
      3.77069      3.76368      7.60437         0.035151      0.004611     -0.006825
      3.77760      7.54862      7.59646        -0.026601     -0.004158     -0.022535
      7.55075      0.01017      7.60447        -0.035407     -0.005363     -0.007376
      7.55348      3.76293      7.60348        -0.045862      0.004637     -0.007228
      7.54385      7.54664      7.59649         0.032278      0.003690     -0.025367
 -----------------------------------------------------------------------------------
    total drift:                                0.003730     -0.002646     -0.219803


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1172.99423290 eV

  energy  without entropy=    -1172.99423290  energy(sigma->0) =    -1172.99423290
 
 d Force = 0.4508534E-02[-0.274E-02, 0.118E-01]  d Energy = 0.4061231E-02 0.447E-03
 d Force =-0.5263046E+01[-0.536E+01,-0.516E+01]  d Ewald  =-0.5262981E+01-0.650E-04


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


    POTLOK:  cpu time    2.7537: real time    2.7560


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




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


    WAVPRE:  cpu time    0.0369: real time    0.5312
    FEWALD:  cpu time    0.0026: real time    0.0027

 real space projection operators:
  total allocation   :      26255.50 KBytes
  max/ min on nodes  :       2195.53       2172.22

    ORTHCH:  cpu time    0.3255: real time    0.3257
     LOOP+:  cpu time  559.6332: real time  570.5911


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


    POTLOK:  cpu time    0.3153: real time    0.3226
    SETDIJ:  cpu time    2.4481: real time    2.4494
     EDDAV:  cpu time   58.5843: real time   59.4175
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1200: real time    0.1230
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4703: real time   62.3151

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.5899975E-01  (-0.3599957E+00)
 number of electron     851.9999754 magnetization       3.9999994
 augmentation part      163.9569491 magnetization       0.8736029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.12553415
  -exchange      EXHF   =      2657.71935816
  -V(xc)+E(xc)   XCENC  =      3212.52992915
  PAW double counting   =    103455.84670026  -102503.68362426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.91360955
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.93523732 eV

  energy without entropy =    -1172.93523732  energy(sigma->0) =    -1172.93523732
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3191: real time    0.3212
    SETDIJ:  cpu time    2.4611: real time    2.4786
     EDDAV:  cpu time   59.5464: real time   59.9797
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1175: real time    0.1235
    MIXING:  cpu time    0.0017: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.4467: real time   62.9056

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.6553798E-01  (-0.2728665E-01)
 number of electron     851.9999756 magnetization       3.9999994
 augmentation part      163.9574539 magnetization       0.8735428

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.06111686
  -exchange      EXHF   =      2657.72342625
  -V(xc)+E(xc)   XCENC  =      3212.52515578
  PAW double counting   =    103455.71906704  -102503.55892257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.03992802
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00077530 eV

  energy without entropy =    -1173.00077530  energy(sigma->0) =    -1173.00077530
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3239: real time    0.3282
    SETDIJ:  cpu time    2.4262: real time    2.4491
     EDDAV:  cpu time   60.2902: real time   60.8549
       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   63.1663: real time   63.7589

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.3342440E-02  (-0.2492637E-02)
 number of electron     851.9999757 magnetization       3.9999994
 augmentation part      163.9582561 magnetization       0.8739774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.19650726
  -exchange      EXHF   =      2657.73575486
  -V(xc)+E(xc)   XCENC  =      3212.52635205
  PAW double counting   =    103455.52099410  -102503.36738002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.91487454
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00411774 eV

  energy without entropy =    -1173.00411774  energy(sigma->0) =    -1173.00411774
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3178: real time    0.3231
    SETDIJ:  cpu time    2.4346: real time    2.4597
     EDDAV:  cpu time   59.6087: real time   60.0763
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1191: real time    0.1191
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   62.4832: real time   62.9812

 eigenvalue-minimisations  :  2776
 total energy-change (2. order) : 0.2813699E-03  (-0.2088728E-03)
 number of electron     851.9999758 magnetization       3.9999994
 augmentation part      163.9575555 magnetization       0.8739078

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.27590322
  -exchange      EXHF   =      2657.73488018
  -V(xc)+E(xc)   XCENC  =      3212.52655563
  PAW double counting   =    103455.00605111  -102502.86821168
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.81875148
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00383637 eV

  energy without entropy =    -1173.00383637  energy(sigma->0) =    -1173.00383637
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3207
    SETDIJ:  cpu time    2.4437: real time    2.4443
     EDDAV:  cpu time   59.3469: real time   60.0641
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1223: real time    0.1230
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.2353: real time   62.9544

 eigenvalue-minimisations  :  2920
 total energy-change (2. order) : 0.7564736E-04  (-0.4523172E-04)
 number of electron     851.9999758 magnetization       3.9999994
 augmentation part      163.9572521 magnetization       0.8740395

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.30267332
  -exchange      EXHF   =      2657.73149417
  -V(xc)+E(xc)   XCENC  =      3212.52629262
  PAW double counting   =    103454.64902978  -102502.51680781
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.78263924
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00376072 eV

  energy without entropy =    -1173.00376072  energy(sigma->0) =    -1173.00376072
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3247
    SETDIJ:  cpu time    2.4415: real time    2.4436
     EDDAV:  cpu time   58.5810: real time   59.3033
       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   61.4644: real time   62.1933

 eigenvalue-minimisations  :  2704
 total energy-change (2. order) : 0.3761161E-05  (-0.1165756E-04)
 number of electron     851.9999758 magnetization       3.9999994
 augmentation part      163.9570843 magnetization       0.8740497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.31061824
  -exchange      EXHF   =      2657.73076703
  -V(xc)+E(xc)   XCENC  =      3212.52595905
  PAW double counting   =    103454.45338840  -102502.32331445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.77148183
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00375696 eV

  energy without entropy =    -1173.00375696  energy(sigma->0) =    -1173.00375696
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     20(   7)  ---------------------------------------


    POTLOK:  cpu time    0.4327: real time    0.4459
    SETDIJ:  cpu time    2.4567: real time    2.4585
     EDDAV:  cpu time   59.2511: real time   60.2575
       DOS:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time   62.1416: real time   63.1629

 eigenvalue-minimisations  :  2032
 total energy-change (2. order) : 0.2177752E-05  (-0.2740779E-05)
 number of electron     851.9999758 magnetization       3.9999994
 augmentation part      163.9570843 magnetization       0.8740497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57858.12557980
  -Hartree energ DENC   =    -26121.31911095
  -exchange      EXHF   =      2657.73103755
  -V(xc)+E(xc)   XCENC  =      3212.52588541
  PAW double counting   =    103454.31958655  -102502.18932834
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.76336810
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00375478 eV

  energy without entropy =    -1173.00375478  energy(sigma->0) =    -1173.00375478
  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 -72.2170       2 -72.2173       3 -72.4438       4 -72.5355       5 -72.5346
       6 -72.4438       7 -72.5346       8 -72.5356       9 -72.0688      10 -72.0693
      11 -72.2510      12 -72.5110      13 -72.5114      14 -72.5137      15 -72.5114
      16 -72.5109      17 -72.5142      18 -72.4872      19 -72.4830      20 -72.5133
      21 -72.5133      22 -72.5132      23 -72.5042      24 -72.4827      25 -72.4872
      26 -72.5137      27 -72.5855      28 -72.5052      29 -72.5068      30 -72.5584
      31 -72.5240      32 -72.5238      33 -72.5853      34 -72.5066      35 -72.5052
      36 -65.0134      37 -64.1655      38 -64.1653      39 -64.2752      40 -64.1996
      41 -64.1981      42 -64.2745      43 -64.1986      44 -64.2000      45 -63.8966
      46 -63.8968      47 -63.7869      48 -64.2686      49 -64.2801      50 -64.2103
      51 -64.2801      52 -64.2685      53 -64.2113      54 -65.1893      55 -64.1622
      56 -64.1628      57 -64.3688      58 -64.1764      59 -64.1760      60 -64.3684
      61 -64.1761      62 -64.1763      63 -65.0956      64 -64.1930      65 -64.1869
      66 -64.3693      67 -64.2011      68 -64.2009      69 -65.0962      70 -64.1864
      71 -64.1929      72 -64.1938      73 -64.1915      74 -64.1692      75 -64.2009
      76 -64.2011      77 -64.1731      78 -64.1918      79 -64.1932      80 -64.1697
      81 -64.3663      82 -64.2355      83 -64.2334      84 -64.2437      85 -64.2251
      86 -64.2241      87 -64.3648      88 -64.2344      89 -64.2362      90 -64.1447
      91 -64.1484      92 -64.1645      93 -64.1471      94 -64.1480      95 -64.1675
      96 -64.1498      97 -64.1448      98 -64.1636      99 -64.1049     100 -64.1062
     101 -64.1427     102 -64.1655     103 -64.1687     104 -64.1864     105 -64.1692
     106 -64.1650     107 -64.1927
 
 
 
 E-fermi :   2.3848     XC(G=0):  -8.7456     alpha+bet :-12.3988

 Fermi energy:         2.3848437248

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5324      1.00000
      2     -58.5312      1.00000
      3     -58.5273      1.00000
      4     -58.5101      1.00000
      5     -58.5049      1.00000
      6     -58.5029      1.00000
      7     -58.4971      1.00000
      8     -58.4880      1.00000
      9     -58.4847      1.00000
     10     -58.4844      1.00000
     11     -58.4828      1.00000
     12     -58.4823      1.00000
     13     -58.4794      1.00000
     14     -58.4766      1.00000
     15     -58.4752      1.00000
     16     -58.4721      1.00000
     17     -58.4706      1.00000
     18     -58.4671      1.00000
     19     -58.4659      1.00000
     20     -58.4632      1.00000
     21     -58.4603      1.00000
     22     -58.4602      1.00000
     23     -58.4570      1.00000
     24     -58.4528      1.00000
     25     -58.4440      1.00000
     26     -58.4439      1.00000
     27     -58.4408      1.00000
     28     -58.4406      1.00000
     29     -58.4011      1.00000
     30     -58.3999      1.00000
     31     -58.2365      1.00000
     32     -58.1966      1.00000
     33     -58.1948      1.00000
     34     -58.0526      1.00000
     35     -58.0518      1.00000
     36     -33.3315      1.00000
     37     -33.3247      1.00000
     38     -33.3240      1.00000
     39     -33.3186      1.00000
     40     -33.3111      1.00000
     41     -33.3105      1.00000
     42     -33.2922      1.00000
     43     -33.2878      1.00000
     44     -33.2876      1.00000
     45     -33.2652      1.00000
     46     -33.2604      1.00000
     47     -33.2571      1.00000
     48     -33.2567      1.00000
     49     -33.2436      1.00000
     50     -33.2412      1.00000
     51     -33.2410      1.00000
     52     -33.2346      1.00000
     53     -33.2290      1.00000
     54     -33.2139      1.00000
     55     -33.2123      1.00000
     56     -33.2080      1.00000
     57     -33.1971      1.00000
     58     -33.1930      1.00000
     59     -33.1916      1.00000
     60     -33.1818      1.00000
     61     -33.1789      1.00000
     62     -33.1726      1.00000
     63     -33.1521      1.00000
     64     -33.1417      1.00000
     65     -33.1359      1.00000
     66     -33.1335      1.00000
     67     -33.1322      1.00000
     68     -33.1288      1.00000
     69     -33.1251      1.00000
     70     -33.1191      1.00000
     71     -33.1148      1.00000
     72     -33.1098      1.00000
     73     -33.1077      1.00000
     74     -33.1071      1.00000
     75     -33.1046      1.00000
     76     -33.1038      1.00000
     77     -33.1012      1.00000
     78     -33.0946      1.00000
     79     -33.0915      1.00000
     80     -33.0904      1.00000
     81     -33.0884      1.00000
     82     -33.0880      1.00000
     83     -33.0873      1.00000
     84     -33.0851      1.00000
     85     -33.0801      1.00000
     86     -33.0801      1.00000
     87     -33.0711      1.00000
     88     -33.0702      1.00000
     89     -33.0498      1.00000
     90     -33.0488      1.00000
     91     -33.0464      1.00000
     92     -33.0429      1.00000
     93     -33.0390      1.00000
     94     -33.0389      1.00000
     95     -33.0385      1.00000
     96     -33.0268      1.00000
     97     -33.0194      1.00000
     98     -33.0134      1.00000
     99     -33.0117      1.00000
    100     -33.0034      1.00000
    101     -32.9998      1.00000
    102     -32.9925      1.00000
    103     -32.9923      1.00000
    104     -32.9858      1.00000
    105     -32.9848      1.00000
    106     -32.9777      1.00000
    107     -32.9753      1.00000
    108     -32.9751      1.00000
    109     -32.9731      1.00000
    110     -32.9702      1.00000
    111     -32.9649      1.00000
    112     -32.9647      1.00000
    113     -32.9564      1.00000
    114     -32.9516      1.00000
    115     -32.9508      1.00000
    116     -32.9504      1.00000
    117     -32.9503      1.00000
    118     -32.9477      1.00000
    119     -32.9349      1.00000
    120     -32.9341      1.00000
    121     -32.9324      1.00000
    122     -32.9157      1.00000
    123     -32.9136      1.00000
    124     -32.9092      1.00000
    125     -32.9083      1.00000
    126     -32.9028      1.00000
    127     -32.9010      1.00000
    128     -32.8962      1.00000
    129     -32.8922      1.00000
    130     -32.8242      1.00000
    131     -32.8038      1.00000
    132     -32.7928      1.00000
    133     -32.7408      1.00000
    134     -32.7335      1.00000
    135     -32.6826      1.00000
    136     -32.6744      1.00000
    137     -32.6237      1.00000
    138     -32.6218      1.00000
    139     -32.6214      1.00000
    140     -32.6112      1.00000
    141     -17.4070      1.00000
    142     -17.1242      1.00000
    143     -17.0594      1.00000
    144     -16.9994      1.00000
    145     -16.8782      1.00000
    146     -16.8095      1.00000
    147     -16.7500      1.00000
    148     -16.7458      1.00000
    149     -16.6731      1.00000
    150     -16.6213      1.00000
    151     -16.6163      1.00000
    152     -16.5850      1.00000
    153     -16.5465      1.00000
    154     -16.4062      1.00000
    155     -16.3187      1.00000
    156     -16.3135      1.00000
    157     -16.2595      1.00000
    158     -16.2584      1.00000
    159     -16.1016      1.00000
    160     -16.0899      1.00000
    161     -16.0329      1.00000
    162     -16.0159      1.00000
    163     -16.0026      1.00000
    164     -15.9968      1.00000
    165     -15.9931      1.00000
    166     -15.9919      1.00000
    167     -15.9781      1.00000
    168     -15.9579      1.00000
    169     -15.9560      1.00000
    170     -15.9457      1.00000
    171     -15.9172      1.00000
    172     -15.9131      1.00000
    173     -15.9099      1.00000
    174     -15.9072      1.00000
    175     -15.8933      1.00000
    176     -15.8888      1.00000
    177     -15.8869      1.00000
    178     -15.8715      1.00000
    179     -15.8558      1.00000
    180     -15.8318      1.00000
    181     -15.8128      1.00000
    182     -15.7621      1.00000
    183     -15.7503      1.00000
    184     -15.7257      1.00000
    185     -15.6911      1.00000
    186     -15.6896      1.00000
    187     -15.6769      1.00000
    188     -15.6642      1.00000
    189     -15.6459      1.00000
    190     -15.6405      1.00000
    191     -15.6346      1.00000
    192     -15.6040      1.00000
    193     -15.5919      1.00000
    194     -15.5881      1.00000
    195     -15.5697      1.00000
    196     -15.5644      1.00000
    197     -15.5538      1.00000
    198     -15.5535      1.00000
    199     -15.5495      1.00000
    200     -15.5440      1.00000
    201     -15.5165      1.00000
    202     -15.5012      1.00000
    203     -15.4985      1.00000
    204     -15.4869      1.00000
    205     -15.4861      1.00000
    206     -15.4258      1.00000
    207     -15.4153      1.00000
    208     -15.4010      1.00000
    209     -15.3890      1.00000
    210     -15.3800      1.00000
    211     -15.1471      1.00000
    212     -15.0413      1.00000
    213      -3.0762      1.00000
    214      -3.0643      1.00000
    215      -3.0540      1.00000
    216      -3.0352      1.00000
    217      -3.0211      1.00000
    218      -3.0186      1.00000
    219      -3.0006      1.00000
    220      -2.9963      1.00000
    221      -2.9859      1.00000
    222      -2.9678      1.00000
    223      -2.9651      1.00000
    224      -2.9502      1.00000
    225      -2.9396      1.00000
    226      -2.9392      1.00000
    227      -2.9253      1.00000
    228      -2.9228      1.00000
    229      -2.8745      1.00000
    230      -2.8558      1.00000
    231      -2.8409      1.00000
    232      -2.8243      1.00000
    233      -2.7398      1.00000
    234      -2.7154      1.00000
    235      -2.6272      1.00000
    236      -2.5973      1.00000
    237      -2.5314      1.00000
    238      -2.4878      1.00000
    239      -2.4477      1.00000
    240      -2.3988      1.00000
    241      -2.3638      1.00000
    242      -2.2995      1.00000
    243      -2.2608      1.00000
    244      -2.2479      1.00000
    245      -2.2051      1.00000
    246      -2.0959      1.00000
    247      -2.0637      1.00000
    248      -2.0519      1.00000
    249      -2.0285      1.00000
    250      -2.0235      1.00000
    251      -1.9948      1.00000
    252      -1.9660      1.00000
    253      -1.9597      1.00000
    254      -1.9496      1.00000
    255      -1.9480      1.00000
    256      -1.9302      1.00000
    257      -1.9244      1.00000
    258      -1.9146      1.00000
    259      -1.9134      1.00000
    260      -1.9055      1.00000
    261      -1.8880      1.00000
    262      -1.8830      1.00000
    263      -1.8743      1.00000
    264      -1.8712      1.00000
    265      -1.8398      1.00000
    266      -1.8297      1.00000
    267      -1.8103      1.00000
    268      -1.8048      1.00000
    269      -1.8026      1.00000
    270      -1.7565      1.00000
    271      -1.7271      1.00000
    272      -1.6766      1.00000
    273      -1.6621      1.00000
    274      -1.6590      1.00000
    275      -1.6181      1.00000
    276      -1.5235      1.00000
    277      -1.5107      1.00000
    278      -1.4811      1.00000
    279      -1.4751      1.00000
    280      -1.4650      1.00000
    281      -1.4629      1.00000
    282      -1.4251      1.00000
    283      -1.4124      1.00000
    284      -1.3952      1.00000
    285      -1.3584      1.00000
    286      -1.3544      1.00000
    287      -1.3240      1.00000
    288      -1.3147      1.00000
    289      -1.2954      1.00000
    290      -1.2811      1.00000
    291      -1.2709      1.00000
    292      -1.2604      1.00000
    293      -1.2408      1.00000
    294      -1.2209      1.00000
    295      -1.2178      1.00000
    296      -1.2111      1.00000
    297      -1.1950      1.00000
    298      -1.1747      1.00000
    299      -1.1648      1.00000
    300      -1.1566      1.00000
    301      -1.1447      1.00000
    302      -1.1317      1.00000
    303      -1.1272      1.00000
    304      -1.1210      1.00000
    305      -1.1107      1.00000
    306      -1.1026      1.00000
    307      -1.0949      1.00000
    308      -1.0925      1.00000
    309      -1.0847      1.00000
    310      -1.0522      1.00000
    311      -1.0503      1.00000
    312      -1.0424      1.00000
    313      -1.0415      1.00000
    314      -1.0410      1.00000
    315      -1.0060      1.00000
    316      -1.0045      1.00000
    317      -0.9989      1.00000
    318      -0.9601      1.00000
    319      -0.9261      1.00000
    320      -0.8618      1.00000
    321      -0.8409      1.00000
    322      -0.8315      1.00000
    323      -0.8265      1.00000
    324      -0.7383      1.00000
    325      -0.7275      1.00000
    326      -0.7251      1.00000
    327      -0.5129      1.00000
    328      -0.5125      1.00000
    329      -0.5026      1.00000
    330      -0.3749      1.00000
    331      -0.2924      1.00000
    332      -0.2537      1.00000
    333      -0.2524      1.00000
    334      -0.2170      1.00000
    335      -0.1839      1.00000
    336      -0.1645      1.00000
    337      -0.1485      1.00000
    338      -0.1456      1.00000
    339      -0.1301      1.00000
    340      -0.1296      1.00000
    341      -0.1239      1.00000
    342      -0.1167      1.00000
    343      -0.1165      1.00000
    344      -0.1000      1.00000
    345      -0.0989      1.00000
    346      -0.0315      1.00000
    347      -0.0068      1.00000
    348       0.0000      1.00000
    349       0.0409      1.00000
    350       0.1167      1.00000
    351       0.2124      1.00000
    352       0.3058      1.00000
    353       0.3214      1.00000
    354       0.3725      1.00000
    355       0.3749      1.00000
    356       0.3970      1.00000
    357       0.4103      1.00000
    358       0.4254      1.00000
    359       0.4437      1.00000
    360       0.4452      1.00000
    361       0.4507      1.00000
    362       0.4622      1.00000
    363       0.4925      1.00000
    364       0.5099      1.00000
    365       0.5322      1.00000
    366       0.5437      1.00000
    367       0.5472      1.00000
    368       0.5655      1.00000
    369       0.5997      1.00000
    370       0.6416      1.00000
    371       0.6510      1.00000
    372       0.6851      1.00000
    373       0.6904      1.00000
    374       0.7393      1.00000
    375       0.7401      1.00000
    376       0.7870      1.00000
    377       0.8592      1.00000
    378       0.8653      1.00000
    379       0.9670      1.00000
    380       1.0069      1.00000
    381       1.0749      1.00000
    382       1.0824      1.00000
    383       1.0871      1.00000
    384       1.1196      1.00000
    385       1.1567      1.00000
    386       1.1677      1.00000
    387       1.1790      1.00000
    388       1.2186      1.00000
    389       1.2359      1.00000
    390       1.2586      1.00000
    391       1.2603      1.00000
    392       1.2667      1.00000
    393       1.2722      1.00000
    394       1.2793      1.00000
    395       1.2820      1.00000
    396       1.3010      1.00000
    397       1.3087      1.00000
    398       1.3226      1.00000
    399       1.3479      1.00000
    400       1.3732      1.00000
    401       1.3772      1.00000
    402       1.3776      1.00000
    403       1.4095      1.00000
    404       1.4143      1.00000
    405       1.4288      1.00000
    406       1.4394      1.00000
    407       1.4547      1.00000
    408       1.4560      1.00000
    409       1.5064      1.00000
    410       1.5235      1.00000
    411       1.5657      1.00000
    412       1.6386      1.00000
    413       1.6574      1.00000
    414       1.6783      1.00000
    415       1.7626      1.00000
    416       1.8346      1.00000
    417       1.8662      1.00000
    418       1.8751      1.00000
    419       1.8949      1.00000
    420       1.9050      1.00000
    421       1.9218      1.00000
    422       1.9458      1.00000
    423       2.0058      1.00000
    424       2.0152      1.00000
    425       2.0260      1.00000
    426       2.0352      1.00000
    427       2.0364      1.00000
    428       2.0525      1.00000
    429       5.9115      0.00000
    430       6.2816      0.00000
    431       6.3502      0.00000
    432       6.7170      0.00000
    433       6.8188      0.00000
    434       6.8422      0.00000
    435       6.8464      0.00000
    436       6.8894      0.00000
    437       6.9071      0.00000
    438       6.9078      0.00000
    439       6.9091      0.00000
    440       6.9258      0.00000
    441       7.0086      0.00000
    442       7.0109      0.00000
    443       7.0290      0.00000
    444       7.0303      0.00000
    445       7.0377      0.00000
    446       7.0465      0.00000
    447       7.0797      0.00000
    448       7.0906      0.00000
    449       7.1068      0.00000
    450       7.1092      0.00000
    451       7.1239      0.00000
    452       7.1302      0.00000
    453       7.1456      0.00000
    454       7.1532      0.00000
    455       7.1894      0.00000
    456       7.1934      0.00000
    457       7.2141      0.00000
    458       7.2200      0.00000
    459       7.2291      0.00000
    460       7.2565      0.00000
    461       7.2597      0.00000
    462       7.2741      0.00000
    463       7.2944      0.00000
    464       7.3187      0.00000
    465       7.3314      0.00000
    466       7.3403      0.00000
    467       7.3540      0.00000
    468       7.3802      0.00000
    469       7.3833      0.00000
    470       7.4301      0.00000
    471       7.4413      0.00000
    472       7.4427      0.00000
    473       7.4488      0.00000
    474       7.4581      0.00000
    475       7.4586      0.00000
    476       7.4607      0.00000
    477       7.4615      0.00000
    478       7.4786      0.00000
    479       7.4898      0.00000
    480       7.5009      0.00000
    481       7.5148      0.00000
    482       7.5270      0.00000
    483       7.5293      0.00000
    484       7.5318      0.00000
    485       7.5491      0.00000
    486       7.5749      0.00000
    487       7.6137      0.00000
    488       7.6329      0.00000
    489       7.6664      0.00000
    490       7.6829      0.00000
    491       7.7121      0.00000
    492       7.7381      0.00000
    493       7.7678      0.00000
    494       7.7696      0.00000
    495       7.7845      0.00000
    496       7.8101      0.00000
    497       7.8415      0.00000
    498       7.8752      0.00000
    499       7.8857      0.00000
    500       7.9050      0.00000
    501       7.9077      0.00000
    502       7.9492      0.00000
    503       7.9703      0.00000
    504       7.9802      0.00000
    505       7.9889      0.00000
    506       8.0440      0.00000
    507       8.0611      0.00000
    508       8.1566      0.00000
    509       8.1851      0.00000
    510       8.1962      0.00000
    511       8.2407      0.00000
    512       8.2620      0.00000
    513       8.3142      0.00000
    514       8.3509      0.00000
    515       8.3517      0.00000
    516       8.3585      0.00000
    517       8.3985      0.00000
    518       8.3999      0.00000
    519       8.4069      0.00000
    520       8.4103      0.00000
    521       8.4176      0.00000
    522       8.4352      0.00000
    523       8.4673      0.00000
    524       8.4883      0.00000
    525       8.5041      0.00000
    526       8.5286      0.00000
    527       8.5402      0.00000
    528       8.6141      0.00000
    529       8.6433      0.00000
    530       8.6470      0.00000
    531       8.6916      0.00000
    532       8.7362      0.00000
    533       8.7735      0.00000
    534       8.7840      0.00000
    535       8.8512      0.00000
    536       8.9144      0.00000
    537       9.0686      0.00000
    538       9.0794      0.00000
    539       9.1004      0.00000
    540       9.1319      0.00000
    541       9.1416      0.00000
    542       9.1983      0.00000
    543       9.2089      0.00000
    544       9.2547      0.00000
    545       9.2590      0.00000
    546       9.5881      0.00000
    547       9.6406      0.00000
    548       9.6840      0.00000
    549       9.7325      0.00000
    550       9.7358      0.00000
    551       9.7536      0.00000
    552       9.7584      0.00000
    553       9.8046      0.00000
    554       9.8290      0.00000
    555       9.8323      0.00000
    556       9.8361      0.00000
    557       9.8579      0.00000
    558       9.8939      0.00000
    559       9.9407      0.00000
    560       9.9879      0.00000
    561       9.9950      0.00000
    562      10.0346      0.00000
    563      10.0362      0.00000
    564      10.0562      0.00000
    565      10.0586      0.00000
    566      10.0642      0.00000
    567      10.1075      0.00000
    568      10.1389      0.00000
 Fermi energy:         2.3848437248

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5814      1.00000
      2     -58.5809      1.00000
      3     -58.5306      1.00000
      4     -58.5113      1.00000
      5     -58.5062      1.00000
      6     -58.5044      1.00000
      7     -58.4986      1.00000
      8     -58.4886      1.00000
      9     -58.4861      1.00000
     10     -58.4854      1.00000
     11     -58.4838      1.00000
     12     -58.4831      1.00000
     13     -58.4802      1.00000
     14     -58.4783      1.00000
     15     -58.4773      1.00000
     16     -58.4736      1.00000
     17     -58.4717      1.00000
     18     -58.4686      1.00000
     19     -58.4673      1.00000
     20     -58.4651      1.00000
     21     -58.4620      1.00000
     22     -58.4611      1.00000
     23     -58.4581      1.00000
     24     -58.4533      1.00000
     25     -58.4482      1.00000
     26     -58.4473      1.00000
     27     -58.4448      1.00000
     28     -58.4439      1.00000
     29     -58.4396      1.00000
     30     -58.4394      1.00000
     31     -58.2379      1.00000
     32     -58.1943      1.00000
     33     -58.1927      1.00000
     34     -58.0833      1.00000
     35     -58.0827      1.00000
     36     -33.3460      1.00000
     37     -33.3418      1.00000
     38     -33.3273      1.00000
     39     -33.3263      1.00000
     40     -33.3185      1.00000
     41     -33.3181      1.00000
     42     -33.3142      1.00000
     43     -33.2933      1.00000
     44     -33.2888      1.00000
     45     -33.2702      1.00000
     46     -33.2692      1.00000
     47     -33.2670      1.00000
     48     -33.2629      1.00000
     49     -33.2531      1.00000
     50     -33.2491      1.00000
     51     -33.2480      1.00000
     52     -33.2403      1.00000
     53     -33.2398      1.00000
     54     -33.2225      1.00000
     55     -33.2212      1.00000
     56     -33.2155      1.00000
     57     -33.2074      1.00000
     58     -33.2018      1.00000
     59     -33.1985      1.00000
     60     -33.1932      1.00000
     61     -33.1862      1.00000
     62     -33.1813      1.00000
     63     -33.1733      1.00000
     64     -33.1469      1.00000
     65     -33.1463      1.00000
     66     -33.1432      1.00000
     67     -33.1345      1.00000
     68     -33.1329      1.00000
     69     -33.1300      1.00000
     70     -33.1266      1.00000
     71     -33.1211      1.00000
     72     -33.1192      1.00000
     73     -33.1150      1.00000
     74     -33.1124      1.00000
     75     -33.1115      1.00000
     76     -33.1097      1.00000
     77     -33.1094      1.00000
     78     -33.1066      1.00000
     79     -33.0976      1.00000
     80     -33.0972      1.00000
     81     -33.0951      1.00000
     82     -33.0924      1.00000
     83     -33.0923      1.00000
     84     -33.0920      1.00000
     85     -33.0887      1.00000
     86     -33.0853      1.00000
     87     -33.0789      1.00000
     88     -33.0774      1.00000
     89     -33.0601      1.00000
     90     -33.0526      1.00000
     91     -33.0523      1.00000
     92     -33.0488      1.00000
     93     -33.0486      1.00000
     94     -33.0433      1.00000
     95     -33.0400      1.00000
     96     -33.0361      1.00000
     97     -33.0350      1.00000
     98     -33.0262      1.00000
     99     -33.0188      1.00000
    100     -33.0154      1.00000
    101     -33.0069      1.00000
    102     -32.9977      1.00000
    103     -32.9956      1.00000
    104     -32.9954      1.00000
    105     -32.9911      1.00000
    106     -32.9896      1.00000
    107     -32.9885      1.00000
    108     -32.9808      1.00000
    109     -32.9803      1.00000
    110     -32.9738      1.00000
    111     -32.9716      1.00000
    112     -32.9684      1.00000
    113     -32.9654      1.00000
    114     -32.9589      1.00000
    115     -32.9578      1.00000
    116     -32.9576      1.00000
    117     -32.9564      1.00000
    118     -32.9552      1.00000
    119     -32.9428      1.00000
    120     -32.9372      1.00000
    121     -32.9362      1.00000
    122     -32.9200      1.00000
    123     -32.9161      1.00000
    124     -32.9126      1.00000
    125     -32.9114      1.00000
    126     -32.9096      1.00000
    127     -32.9060      1.00000
    128     -32.9056      1.00000
    129     -32.9006      1.00000
    130     -32.8244      1.00000
    131     -32.8028      1.00000
    132     -32.7928      1.00000
    133     -32.7568      1.00000
    134     -32.7459      1.00000
    135     -32.7088      1.00000
    136     -32.6903      1.00000
    137     -32.6479      1.00000
    138     -32.6456      1.00000
    139     -32.6363      1.00000
    140     -32.6256      1.00000
    141     -17.2047      1.00000
    142     -16.8396      1.00000
    143     -16.8293      1.00000
    144     -16.7995      1.00000
    145     -16.7457      1.00000
    146     -16.6175      1.00000
    147     -16.5946      1.00000
    148     -16.5879      1.00000
    149     -16.5391      1.00000
    150     -16.5285      1.00000
    151     -16.4444      1.00000
    152     -16.3062      1.00000
    153     -16.3026      1.00000
    154     -16.2462      1.00000
    155     -16.1708      1.00000
    156     -16.0975      1.00000
    157     -16.0079      1.00000
    158     -15.9997      1.00000
    159     -15.9960      1.00000
    160     -15.9802      1.00000
    161     -15.9726      1.00000
    162     -15.9648      1.00000
    163     -15.9620      1.00000
    164     -15.9513      1.00000
    165     -15.9463      1.00000
    166     -15.9355      1.00000
    167     -15.9229      1.00000
    168     -15.9088      1.00000
    169     -15.9069      1.00000
    170     -15.9060      1.00000
    171     -15.8919      1.00000
    172     -15.8869      1.00000
    173     -15.8857      1.00000
    174     -15.8749      1.00000
    175     -15.8702      1.00000
    176     -15.8177      1.00000
    177     -15.8093      1.00000
    178     -15.7460      1.00000
    179     -15.7361      1.00000
    180     -15.7084      1.00000
    181     -15.6907      1.00000
    182     -15.6810      1.00000
    183     -15.6694      1.00000
    184     -15.6582      1.00000
    185     -15.6347      1.00000
    186     -15.6303      1.00000
    187     -15.6111      1.00000
    188     -15.5939      1.00000
    189     -15.5846      1.00000
    190     -15.5746      1.00000
    191     -15.5586      1.00000
    192     -15.5568      1.00000
    193     -15.5518      1.00000
    194     -15.5429      1.00000
    195     -15.5396      1.00000
    196     -15.5213      1.00000
    197     -15.5126      1.00000
    198     -15.4901      1.00000
    199     -15.4810      1.00000
    200     -15.4752      1.00000
    201     -15.4730      1.00000
    202     -15.4152      1.00000
    203     -15.4136      1.00000
    204     -15.3824      1.00000
    205     -15.3731      1.00000
    206     -15.3707      1.00000
    207     -15.0349      1.00000
    208     -15.0175      1.00000
    209     -14.8022      1.00000
    210     -14.6075      1.00000
    211     -14.6058      1.00000
    212     -14.4756      1.00000
    213      -3.0512      1.00000
    214      -3.0472      1.00000
    215      -3.0330      1.00000
    216      -3.0190      1.00000
    217      -3.0177      1.00000
    218      -3.0094      1.00000
    219      -2.9897      1.00000
    220      -2.9819      1.00000
    221      -2.9775      1.00000
    222      -2.9537      1.00000
    223      -2.9485      1.00000
    224      -2.9328      1.00000
    225      -2.9223      1.00000
    226      -2.9150      1.00000
    227      -2.8760      1.00000
    228      -2.8676      1.00000
    229      -2.8444      1.00000
    230      -2.8235      1.00000
    231      -2.7983      1.00000
    232      -2.7194      1.00000
    233      -2.7096      1.00000
    234      -2.5687      1.00000
    235      -2.5363      1.00000
    236      -2.4254      1.00000
    237      -2.3854      1.00000
    238      -2.3804      1.00000
    239      -2.3775      1.00000
    240      -2.3732      1.00000
    241      -2.2835      1.00000
    242      -2.2247      1.00000
    243      -2.2229      1.00000
    244      -2.2200      1.00000
    245      -2.0909      1.00000
    246      -2.0279      1.00000
    247      -1.9882      1.00000
    248      -1.9560      1.00000
    249      -1.9501      1.00000
    250      -1.9467      1.00000
    251      -1.9385      1.00000
    252      -1.9237      1.00000
    253      -1.9198      1.00000
    254      -1.9192      1.00000
    255      -1.9065      1.00000
    256      -1.9044      1.00000
    257      -1.8985      1.00000
    258      -1.8835      1.00000
    259      -1.8777      1.00000
    260      -1.8376      1.00000
    261      -1.8187      1.00000
    262      -1.8119      1.00000
    263      -1.8074      1.00000
    264      -1.7908      1.00000
    265      -1.7590      1.00000
    266      -1.7574      1.00000
    267      -1.7343      1.00000
    268      -1.6841      1.00000
    269      -1.6569      1.00000
    270      -1.6479      1.00000
    271      -1.6360      1.00000
    272      -1.6336      1.00000
    273      -1.6250      1.00000
    274      -1.5014      1.00000
    275      -1.4467      1.00000
    276      -1.4327      1.00000
    277      -1.4035      1.00000
    278      -1.3785      1.00000
    279      -1.3686      1.00000
    280      -1.3401      1.00000
    281      -1.3216      1.00000
    282      -1.3213      1.00000
    283      -1.2890      1.00000
    284      -1.2782      1.00000
    285      -1.2736      1.00000
    286      -1.2646      1.00000
    287      -1.2578      1.00000
    288      -1.2492      1.00000
    289      -1.2225      1.00000
    290      -1.2187      1.00000
    291      -1.2167      1.00000
    292      -1.2162      1.00000
    293      -1.1939      1.00000
    294      -1.1796      1.00000
    295      -1.1571      1.00000
    296      -1.1543      1.00000
    297      -1.1378      1.00000
    298      -1.1318      1.00000
    299      -1.1164      1.00000
    300      -1.1155      1.00000
    301      -1.0867      1.00000
    302      -1.0829      1.00000
    303      -1.0814      1.00000
    304      -1.0682      1.00000
    305      -1.0518      1.00000
    306      -1.0467      1.00000
    307      -1.0355      1.00000
    308      -1.0271      1.00000
    309      -1.0231      1.00000
    310      -1.0009      1.00000
    311      -0.9946      1.00000
    312      -0.9857      1.00000
    313      -0.9262      1.00000
    314      -0.9105      1.00000
    315      -0.9057      1.00000
    316      -0.8779      1.00000
    317      -0.8657      1.00000
    318      -0.8222      1.00000
    319      -0.8215      1.00000
    320      -0.7719      1.00000
    321      -0.7343      1.00000
    322      -0.6900      1.00000
    323      -0.5911      1.00000
    324      -0.5812      1.00000
    325      -0.5544      1.00000
    326      -0.3646      1.00000
    327      -0.2634      1.00000
    328      -0.2471      1.00000
    329      -0.2361      1.00000
    330      -0.2230      1.00000
    331      -0.2158      1.00000
    332      -0.1749      1.00000
    333      -0.1571      1.00000
    334      -0.1367      1.00000
    335      -0.1286      1.00000
    336      -0.1226      1.00000
    337      -0.1220      1.00000
    338      -0.1192      1.00000
    339      -0.1085      1.00000
    340      -0.0857      1.00000
    341      -0.0343      1.00000
    342      -0.0157      1.00000
    343       0.0243      1.00000
    344       0.0378      1.00000
    345       0.0933      1.00000
    346       0.1508      1.00000
    347       0.2099      1.00000
    348       0.3398      1.00000
    349       0.3795      1.00000
    350       0.3954      1.00000
    351       0.4278      1.00000
    352       0.4372      1.00000
    353       0.4465      1.00000
    354       0.4516      1.00000
    355       0.4518      1.00000
    356       0.4754      1.00000
    357       0.4826      1.00000
    358       0.4959      1.00000
    359       0.5410      1.00000
    360       0.5494      1.00000
    361       0.5554      1.00000
    362       0.5737      1.00000
    363       0.5892      1.00000
    364       0.6214      1.00000
    365       0.6697      1.00000
    366       0.6964      1.00000
    367       0.7146      1.00000
    368       0.7147      1.00000
    369       0.7886      1.00000
    370       0.7901      1.00000
    371       0.7988      1.00000
    372       0.8624      1.00000
    373       0.8678      1.00000
    374       0.9316      1.00000
    375       0.9693      1.00000
    376       1.0879      1.00000
    377       1.1049      1.00000
    378       1.1378      1.00000
    379       1.1641      1.00000
    380       1.1752      1.00000
    381       1.1810      1.00000
    382       1.2065      1.00000
    383       1.2338      1.00000
    384       1.2636      1.00000
    385       1.2672      1.00000
    386       1.2683      1.00000
    387       1.2694      1.00000
    388       1.2831      1.00000
    389       1.2992      1.00000
    390       1.3189      1.00000
    391       1.3255      1.00000
    392       1.3280      1.00000
    393       1.3300      1.00000
    394       1.3634      1.00000
    395       1.3706      1.00000
    396       1.3852      1.00000
    397       1.3984      1.00000
    398       1.4194      1.00000
    399       1.4494      1.00000
    400       1.4607      1.00000
    401       1.4776      1.00000
    402       1.5110      1.00000
    403       1.5447      1.00000
    404       1.5499      1.00000
    405       1.5819      1.00000
    406       1.5998      1.00000
    407       1.6319      1.00000
    408       1.6986      1.00000
    409       1.7027      1.00000
    410       1.7268      1.00000
    411       1.7795      1.00000
    412       1.8504      1.00000
    413       1.8680      1.00000
    414       1.9054      1.00000
    415       1.9148      1.00000
    416       1.9258      1.00000
    417       2.0021      1.00000
    418       2.0072      1.00000
    419       2.0246      1.00000
    420       2.0532      1.00000
    421       2.0896      1.00000
    422       2.1065      1.00000
    423       2.1314      1.00000
    424       2.1465      1.00000
    425       4.6868      0.00000
    426       4.7347      0.00000
    427       4.7582      0.00000
    428       4.7965      0.00000
    429       5.9103      0.00000
    430       6.2695      0.00000
    431       6.3723      0.00000
    432       6.7153      0.00000
    433       6.8132      0.00000
    434       6.8365      0.00000
    435       6.8548      0.00000
    436       6.8880      0.00000
    437       6.9085      0.00000
    438       6.9216      0.00000
    439       6.9239      0.00000
    440       6.9280      0.00000
    441       7.0027      0.00000
    442       7.0276      0.00000
    443       7.0287      0.00000
    444       7.0302      0.00000
    445       7.0384      0.00000
    446       7.0641      0.00000
    447       7.0886      0.00000
    448       7.0900      0.00000
    449       7.1220      0.00000
    450       7.1316      0.00000
    451       7.1316      0.00000
    452       7.1459      0.00000
    453       7.1524      0.00000
    454       7.1547      0.00000
    455       7.1898      0.00000
    456       7.2114      0.00000
    457       7.2248      0.00000
    458       7.2540      0.00000
    459       7.2602      0.00000
    460       7.2650      0.00000
    461       7.2855      0.00000
    462       7.2865      0.00000
    463       7.2895      0.00000
    464       7.3184      0.00000
    465       7.3388      0.00000
    466       7.3408      0.00000
    467       7.3517      0.00000
    468       7.3751      0.00000
    469       7.3928      0.00000
    470       7.4242      0.00000
    471       7.4449      0.00000
    472       7.4514      0.00000
    473       7.4561      0.00000
    474       7.4634      0.00000
    475       7.4656      0.00000
    476       7.4904      0.00000
    477       7.4986      0.00000
    478       7.5017      0.00000
    479       7.5043      0.00000
    480       7.5083      0.00000
    481       7.5110      0.00000
    482       7.5267      0.00000
    483       7.5439      0.00000
    484       7.5622      0.00000
    485       7.5771      0.00000
    486       7.5950      0.00000
    487       7.6571      0.00000
    488       7.6821      0.00000
    489       7.7056      0.00000
    490       7.7083      0.00000
    491       7.7664      0.00000
    492       7.7666      0.00000
    493       7.7738      0.00000
    494       7.7856      0.00000
    495       7.7876      0.00000
    496       7.8732      0.00000
    497       7.8800      0.00000
    498       7.8847      0.00000
    499       7.9061      0.00000
    500       7.9127      0.00000
    501       7.9230      0.00000
    502       7.9519      0.00000
    503       7.9961      0.00000
    504       8.0075      0.00000
    505       8.0551      0.00000
    506       8.0685      0.00000
    507       8.1613      0.00000
    508       8.2006      0.00000
    509       8.2023      0.00000
    510       8.2649      0.00000
    511       8.2675      0.00000
    512       8.3150      0.00000
    513       8.3352      0.00000
    514       8.3499      0.00000
    515       8.3576      0.00000
    516       8.3586      0.00000
    517       8.3965      0.00000
    518       8.4108      0.00000
    519       8.4158      0.00000
    520       8.4164      0.00000
    521       8.4256      0.00000
    522       8.4421      0.00000
    523       8.4691      0.00000
    524       8.4906      0.00000
    525       8.5077      0.00000
    526       8.5356      0.00000
    527       8.6173      0.00000
    528       8.6255      0.00000
    529       8.6701      0.00000
    530       8.6781      0.00000
    531       8.6947      0.00000
    532       8.7484      0.00000
    533       8.7761      0.00000
    534       8.7936      0.00000
    535       8.8599      0.00000
    536       8.9220      0.00000
    537       9.0680      0.00000
    538       9.0822      0.00000
    539       9.1174      0.00000
    540       9.1328      0.00000
    541       9.1419      0.00000
    542       9.1995      0.00000
    543       9.2241      0.00000
    544       9.2593      0.00000
    545       9.2879      0.00000
    546       9.6020      0.00000
    547       9.6410      0.00000
    548       9.7000      0.00000
    549       9.7420      0.00000
    550       9.7567      0.00000
    551       9.7609      0.00000
    552       9.7681      0.00000
    553       9.8168      0.00000
    554       9.8343      0.00000
    555       9.8347      0.00000
    556       9.8397      0.00000
    557       9.8577      0.00000
    558       9.8981      0.00000
    559       9.9591      0.00000
    560      10.0032      0.00000
    561      10.0117      0.00000
    562      10.0390      0.00000
    563      10.0436      0.00000
    564      10.0588      0.00000
    565      10.0618      0.00000
    566      10.0691      0.00000
    567      10.1099      0.00000
    568      10.1418      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
 -4.759 -19.256   0.014   0.011  -0.000  -0.016  -0.011   0.000
-19.256   7.214   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.163   0.012  -0.000   7.556  -0.009   0.000
  0.011   0.002   0.012 -23.226  -0.000  -0.009   7.599   0.000
 -0.000  -0.000  -0.000  -0.000 -23.236   0.000   0.000   7.607
 -0.016   0.002   7.556  -0.009   0.000   6.380   0.004  -0.000
 -0.011   0.002  -0.009   7.599   0.000   0.004   6.366  -0.000
  0.000  -0.000   0.000   0.000   7.607  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.011   0.000  -0.000  -0.008
  0.005   0.006   0.023   0.012  -0.000  -0.009  -0.008  -0.000
 -0.006  -0.009  -0.011   0.006   0.000   0.006  -0.005  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.004
 -0.022  -0.011  -0.019  -0.011  -0.000   0.012   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.011   0.000
 -0.008  -0.011  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.012  -0.024  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.760 -19.254   0.015   0.012  -0.000  -0.018  -0.011   0.000
-19.254   7.211   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.007 -23.161   0.012  -0.000   7.555  -0.010   0.000
  0.012   0.002   0.012 -23.225  -0.000  -0.010   7.599   0.000
 -0.000  -0.000  -0.000  -0.000 -23.235   0.000   0.000   7.606
 -0.018   0.002   7.555  -0.010   0.000   6.381   0.004  -0.000
 -0.011   0.002  -0.010   7.599   0.000   0.004   6.366  -0.000
  0.000  -0.000   0.000   0.000   7.606  -0.000  -0.000   6.359
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.006  -0.009  -0.012   0.006   0.000   0.007  -0.005  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.007   0.029   0.015  -0.000  -0.012  -0.011   0.000
 -0.008  -0.010  -0.014   0.007   0.000   0.009  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.012  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.531  -0.003  -0.000   0.000  -0.040   0.000  -0.000  -0.002   0.194  -0.195  -0.000  -0.162   0.001  -0.119   0.119
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.001  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.016  -0.000   0.056  -0.000   0.003  -0.015
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000  -0.000   0.050  -0.000  -0.004  -0.000   0.000
 -0.000  -0.040  -0.080   0.001  -0.000   0.230   0.006  -0.000   0.003  -0.431   0.074   0.002   0.149  -0.002   0.271  -0.043
  0.000   0.000   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.050  -0.001   0.275  -0.001   0.024  -0.030
  0.000  -0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.007   0.002  -0.000   0.317  -0.003   0.003  -0.001   0.000
 -0.000  -0.002   0.001   0.000   0.003   0.003   0.001  -0.007   2.833  -0.008   0.002   0.186   0.031  -1.680   0.005  -0.001
  0.015   0.194  -0.069  -0.005   0.000  -0.431  -0.036   0.002  -0.008   3.928  -0.235  -0.003  -0.532   0.005  -2.440   0.134
 -0.007  -0.195   0.015   0.016  -0.000   0.074   0.050  -0.000   0.002  -0.235   8.596   0.010   0.246  -0.001   0.132  -5.580
 -0.000  -0.000   0.000  -0.000   0.050   0.002  -0.001   0.317   0.186  -0.003   0.010   3.281   0.001  -0.116   0.002  -0.007
 -0.022  -0.162   0.032   0.056  -0.000   0.149   0.275  -0.003   0.031  -0.532   0.246   0.001   9.954  -0.021   0.338  -0.148
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.003  -1.680   0.005  -0.001  -0.116  -0.021   0.998  -0.003   0.001
 -0.013  -0.119   0.062   0.003  -0.000   0.271   0.024  -0.001   0.005  -2.440   0.132   0.002   0.338  -0.003   1.537  -0.081
  0.007   0.119  -0.012  -0.015   0.000  -0.043  -0.030   0.000  -0.001   0.134  -5.580  -0.007  -0.148   0.001  -0.081   3.667
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.116   0.002  -0.007  -2.084  -0.001   0.073  -0.001   0.004
  0.020   0.091  -0.026  -0.050   0.000  -0.095  -0.194   0.002  -0.021   0.338  -0.148  -0.001  -6.555   0.015  -0.224   0.095
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000   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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.657  10.197
    2        2.227   6.314   1.657  10.197
    3        2.234   6.326   1.651  10.211
    4        2.229   6.318   1.617  10.164
    5        2.229   6.318   1.616  10.164
    6        2.234   6.326   1.651  10.211
    7        2.229   6.318   1.616  10.164
    8        2.229   6.318   1.617  10.164
    9        2.239   6.330   1.689  10.259
   10        2.239   6.330   1.689  10.258
   11        2.239   6.342   1.651  10.232
   12        2.230   6.319   1.621  10.170
   13        2.230   6.320   1.621  10.171
   14        2.229   6.318   1.619  10.166
   15        2.230   6.320   1.621  10.171
   16        2.230   6.319   1.621  10.170
   17        2.229   6.318   1.619  10.166
   18        2.230   6.319   1.626  10.176
   19        2.231   6.320   1.627  10.177
   20        2.231   6.322   1.619  10.171
   21        2.229   6.318   1.620  10.167
   22        2.229   6.318   1.620  10.167
   23        2.231   6.322   1.621  10.174
   24        2.231   6.320   1.627  10.178
   25        2.230   6.319   1.626  10.176
   26        2.231   6.322   1.619  10.171
   27        2.233   6.320   1.629  10.182
   28        2.230   6.320   1.620  10.169
   29        2.229   6.319   1.619  10.168
   30        2.233   6.322   1.629  10.184
   31        2.229   6.318   1.618  10.165
   32        2.229   6.318   1.618  10.165
   33        2.233   6.320   1.629  10.182
   34        2.229   6.319   1.620  10.168
   35        2.230   6.320   1.620  10.169
   36        1.603   3.310   0.000   4.912
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.576   3.552   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.127
   42        1.576   3.552   0.000   5.129
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.472   0.000   5.069
   46        1.597   3.472   0.000   5.069
   47        1.575   3.548   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.542   0.000   5.118
   50        1.576   3.551   0.000   5.127
   51        1.576   3.542   0.000   5.118
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.291   0.000   4.891
   55        1.576   3.552   0.000   5.127
   56        1.576   3.552   0.000   5.128
   57        1.577   3.556   0.000   5.133
   58        1.576   3.551   0.000   5.128
   59        1.576   3.551   0.000   5.127
   60        1.577   3.556   0.000   5.133
   61        1.576   3.551   0.000   5.127
   62        1.576   3.551   0.000   5.128
   63        1.608   3.249   0.000   4.858
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.130
   66        1.577   3.566   0.000   5.143
   67        1.576   3.549   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.249   0.000   4.858
   70        1.577   3.554   0.000   5.130
   71        1.577   3.554   0.000   5.131
   72        1.577   3.547   0.000   5.124
   73        1.576   3.547   0.000   5.124
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.550   0.000   5.125
   78        1.576   3.547   0.000   5.124
   79        1.576   3.547   0.000   5.124
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.554   0.000   5.131
   84        1.576   3.550   0.000   5.126
   85        1.576   3.553   0.000   5.130
   86        1.576   3.553   0.000   5.129
   87        1.578   3.544   0.000   5.122
   88        1.577   3.554   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.551   0.000   5.127
   91        1.576   3.552   0.000   5.128
   92        1.576   3.554   0.000   5.130
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.576   3.552   0.000   5.128
   97        1.576   3.551   0.000   5.127
   98        1.576   3.554   0.000   5.130
   99        1.578   3.544   0.000   5.122
  100        1.578   3.545   0.000   5.122
  101        1.576   3.553   0.000   5.129
  102        1.576   3.548   0.000   5.125
  103        1.576   3.549   0.000   5.125
  104        1.576   3.552   0.000   5.128
  105        1.576   3.549   0.000   5.125
  106        1.576   3.548   0.000   5.125
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.744 475.647  57.038 724.429



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.002   0.004
    2        0.001   0.001   0.002   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.730
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.061
   46        0.003   0.057   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.728   0.000   0.741
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.009   0.000   0.010
   73        0.000   0.009   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.009   0.000   0.010
   79        0.000   0.009   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.023   0.000   0.023
  100        0.001   0.023   0.000   0.023
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.382  -0.234   3.207
 
    CHARGE:  cpu time    0.1229: real time    0.1235
    FORLOC:  cpu time    0.0346: real time    0.0351
    FORHF :  cpu time  119.8514: real time  121.9740
    FORNL :  cpu time    0.8525: real time    0.8527
    STRESS:  cpu time    2.4319: real time    2.4647
    FORCOR:  cpu time    0.3485: real time    0.3505
    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  -21673.00318-21532.22182-14653.42443    -5.00464     0.40662     1.04745
  Hartree  7184.83273  7204.44008 11732.10926    -2.92430     0.21775     0.56817
  E(xc)   -3309.32629 -3309.54151 -3308.28561    -0.00329     0.00043     0.00129
  Local     165.57925    43.34610-11292.28242     7.71301    -0.61635    -1.61446
  n-local -1025.63505 -1019.79399 -1022.15639     0.00341    -0.00023    -0.02138
  augment  2313.57881  2309.71944  2304.90170    -0.00435     0.00315     0.00974
  Kinetic 15847.23510 15812.72345 15744.26554     0.27211    -0.00139     0.02391
  Fock    -2678.21432 -2678.85828 -2680.11050     0.02536    -0.02854    -0.03184
  -------------------------------------------------------------------------------------
  Total      -5.70971    -0.94331    -5.73963     0.07729    -0.01856    -0.01712
  in kB      -7.45054    -1.23091    -7.48958     0.10086    -0.02422    -0.02234
  external pressure =       -5.39 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
 -----------------------------------------------------------------------------------------------
   0.251E+00 0.104E+03 -.340E+02   -.274E+00 -.104E+03 0.343E+02   -.556E-02 -.126E+01 -.370E+00   -.245E-02 -.749E-02 -.223E-02
   -.248E+00 -.104E+03 -.340E+02   0.271E+00 0.104E+03 0.343E+02   0.820E-02 0.125E+01 -.371E+00   0.230E-02 0.788E-02 -.223E-02
   0.132E+03 0.501E+00 -.304E+02   -.132E+03 -.524E+00 0.301E+02   0.335E+00 0.455E-01 -.453E+00   -.152E-01 -.282E-02 -.948E-02
   0.208E+02 0.481E+02 -.385E+00   -.210E+02 -.479E+02 0.365E+00   -.141E+00 0.173E+00 0.660E-01   -.986E-02 0.389E-02 -.150E-02
   0.215E+02 -.486E+02 0.629E-01   -.216E+02 0.484E+02 -.714E-01   -.116E+00 -.180E+00 0.837E-01   -.116E-01 -.134E-02 -.188E-02
   -.132E+03 -.498E+00 -.304E+02   0.132E+03 0.522E+00 0.300E+02   -.329E+00 -.473E-01 -.450E+00   0.154E-01 0.187E-02 -.969E-02
   -.215E+02 0.486E+02 0.376E-01   0.217E+02 -.485E+02 -.449E-01   0.114E+00 0.182E+00 0.845E-01   0.116E-01 0.168E-02 -.191E-02
   -.208E+02 -.482E+02 -.378E+00   0.209E+02 0.480E+02 0.360E+00   0.141E+00 -.173E+00 0.665E-01   0.989E-02 -.338E-02 -.152E-02
   -.822E+00 -.199E+03 -.925E+02   0.812E+00 0.198E+03 0.940E+02   -.275E-01 -.874E+00 0.252E+01   0.129E-02 0.105E-01 0.665E-02
   0.745E+00 0.198E+03 -.926E+02   -.732E+00 -.198E+03 0.941E+02   0.224E-01 0.870E+00 0.252E+01   -.167E-02 -.108E-01 0.632E-02
   -.224E-01 -.709E-01 -.133E+02   0.204E-01 0.704E-01 0.140E+02   0.133E-03 -.124E-02 0.231E+00   0.244E-03 0.385E-03 0.573E-02
   0.471E+02 -.424E+02 -.481E+02   -.473E+02 0.422E+02 0.476E+02   -.204E+00 -.882E-01 -.377E+00   -.168E-01 0.151E-02 0.412E-02
   0.475E+02 0.415E+02 -.482E+02   -.477E+02 -.413E+02 0.477E+02   -.145E+00 0.347E-01 -.378E+00   -.155E-01 -.412E-02 0.261E-02
   0.110E+02 -.374E+00 -.199E+02   -.110E+02 0.376E+00 0.198E+02   -.749E-01 -.838E-02 -.134E+00   -.100E-01 0.203E-02 0.540E-02
   -.474E+02 -.416E+02 -.483E+02   0.477E+02 0.414E+02 0.478E+02   0.145E+00 -.352E-01 -.379E+00   0.157E-01 0.406E-02 0.262E-02
   -.471E+02 0.424E+02 -.481E+02   0.473E+02 -.422E+02 0.477E+02   0.205E+00 0.871E-01 -.377E+00   0.171E-01 -.217E-02 0.423E-02
   -.111E+02 0.317E+00 -.200E+02   0.111E+02 -.320E+00 0.199E+02   0.718E-01 0.773E-02 -.133E+00   0.982E-02 -.114E-02 0.546E-02
   0.280E+02 -.534E+02 0.504E+01   -.285E+02 0.530E+02 -.454E+01   -.522E+00 -.401E+00 0.162E+00   -.165E-01 0.840E-03 0.747E-02
   0.274E+02 0.539E+02 0.562E+01   -.278E+02 -.535E+02 -.513E+01   -.537E+00 0.414E+00 0.161E+00   -.175E-01 -.192E-02 0.748E-02
   0.428E+01 -.300E-01 0.123E+02   -.440E+01 0.327E-01 -.124E+02   -.123E+00 0.202E-02 0.593E-01   -.114E-01 0.106E-02 0.574E-04
   0.549E+00 -.215E+02 0.845E+01   -.553E+00 0.213E+02 -.830E+01   0.104E-01 -.251E+00 0.125E+00   -.622E-03 -.257E-02 0.647E-02
   -.484E+00 0.215E+02 0.848E+01   0.488E+00 -.213E+02 -.832E+01   -.110E-01 0.248E+00 0.123E+00   0.929E-03 0.226E-02 0.639E-02
   0.418E+00 -.109E+00 0.952E+01   -.429E+00 0.109E+00 -.952E+01   0.372E-01 -.104E-01 0.100E+00   -.620E-03 0.549E-03 0.268E-02
   -.274E+02 -.540E+02 0.569E+01   0.279E+02 0.536E+02 -.520E+01   0.542E+00 -.415E+00 0.167E+00   0.173E-01 0.195E-02 0.764E-02
   -.280E+02 0.536E+02 0.509E+01   0.284E+02 -.531E+02 -.460E+01   0.526E+00 0.408E+00 0.158E+00   0.166E-01 -.153E-02 0.751E-02
   -.434E+01 -.562E-01 0.123E+02   0.447E+01 0.523E-01 -.123E+02   0.125E+00 -.258E-02 0.583E-01   0.116E-01 -.448E-03 0.113E-03
   0.146E+03 -.283E+00 0.222E+03   -.146E+03 0.282E+00 -.221E+03   0.716E+00 -.103E-01 0.117E+01   -.194E-01 -.194E-02 0.806E-03
   0.333E+02 0.586E+02 0.270E+02   -.333E+02 -.586E+02 -.272E+02   -.635E-01 -.848E-01 -.181E+00   -.137E-01 0.478E-03 -.467E-02
   0.338E+02 -.583E+02 0.273E+02   -.338E+02 0.583E+02 -.275E+02   -.299E-01 0.710E-01 -.181E+00   -.117E-01 0.139E-02 -.578E-02
   -.464E-02 0.298E-01 0.469E+02   0.588E-02 -.303E-01 -.464E+02   -.435E-04 0.188E-03 0.685E+00   0.134E-03 -.473E-03 -.364E-03
   -.718E+00 0.219E+02 0.137E+02   0.704E+00 -.219E+02 -.137E+02   -.194E-01 0.475E-02 -.605E-01   0.113E-02 0.570E-02 -.803E-02
   0.863E+00 -.219E+02 0.137E+02   -.851E+00 0.219E+02 -.137E+02   0.199E-01 -.429E-02 -.604E-01   -.124E-02 -.530E-02 -.809E-02
   -.146E+03 0.197E+00 0.222E+03   0.146E+03 -.196E+00 -.221E+03   -.712E+00 0.779E-02 0.117E+01   0.193E-01 0.115E-02 0.861E-03
   -.339E+02 0.583E+02 0.273E+02   0.339E+02 -.583E+02 -.276E+02   0.302E-01 -.721E-01 -.180E+00   0.119E-01 -.135E-02 -.580E-02
   -.333E+02 -.586E+02 0.269E+02   0.333E+02 0.586E+02 -.272E+02   0.636E-01 0.855E-01 -.182E+00   0.137E-01 0.259E-03 -.494E-02
   -.295E-01 0.404E-01 -.111E+03   0.352E-01 -.407E-01 0.112E+03   -.486E-02 0.266E-03 -.862E+00   -.188E-03 -.229E-03 -.231E-03
   0.122E+01 0.373E+02 0.766E+02   -.135E+01 -.367E+02 -.833E+02   0.115E+00 -.534E+00 0.583E+01   -.120E-02 -.445E-02 -.280E-02
   -.127E+01 -.373E+02 0.767E+02   0.140E+01 0.367E+02 -.833E+02   -.117E+00 0.532E+00 0.584E+01   0.125E-02 0.465E-02 -.285E-02
   0.353E+02 0.847E+00 0.859E+02   -.346E+02 -.919E+00 -.945E+02   -.617E+00 0.648E-01 0.744E+01   -.115E-01 -.690E-03 0.146E-02
   0.435E+01 0.162E+02 0.858E+02   -.374E+01 -.161E+02 -.928E+02   -.510E+00 -.818E-01 0.611E+01   -.914E-02 0.162E-02 0.103E-02
   0.462E+01 -.160E+02 0.853E+02   -.402E+01 0.158E+02 -.923E+02   -.488E+00 0.122E+00 0.608E+01   -.979E-02 0.645E-03 0.248E-02
   -.353E+02 -.823E+00 0.859E+02   0.345E+02 0.893E+00 -.944E+02   0.618E+00 -.640E-01 0.744E+01   0.118E-01 0.278E-03 0.137E-02
   -.465E+01 0.160E+02 0.853E+02   0.406E+01 -.159E+02 -.922E+02   0.484E+00 -.119E+00 0.608E+01   0.979E-02 -.639E-03 0.263E-02
   -.434E+01 -.163E+02 0.858E+02   0.373E+01 0.162E+02 -.928E+02   0.511E+00 0.792E-01 0.611E+01   0.914E-02 -.130E-02 0.116E-02
   0.593E+00 -.308E+03 -.213E+03   -.690E+00 0.326E+03 0.229E+03   0.851E-01 -.155E+02 -.140E+02   -.137E-02 0.417E-02 0.649E-04
   -.607E+00 0.308E+03 -.213E+03   0.704E+00 -.326E+03 0.229E+03   -.846E-01 0.155E+02 -.140E+02   0.119E-02 -.417E-02 -.323E-03
   0.135E-01 0.774E-01 -.118E+03   -.160E-01 -.862E-01 0.126E+03   0.230E-02 0.761E-02 -.652E+01   0.552E-04 0.205E-03 0.879E-02
   0.607E+02 -.189E+02 -.106E+03   -.624E+02 0.179E+02 0.113E+03   0.148E+01 0.884E+00 -.605E+01   -.411E-02 -.435E-02 -.233E-02
   0.603E+02 0.181E+02 -.106E+03   -.619E+02 -.170E+02 0.113E+03   0.142E+01 -.987E+00 -.602E+01   -.176E-02 0.269E-02 -.182E-02
   0.571E+01 -.189E+00 -.997E+02   -.582E+01 0.197E+00 0.107E+03   0.114E+00 -.156E-01 -.593E+01   -.455E-02 0.176E-02 0.950E-04
   -.602E+02 -.181E+02 -.106E+03   0.619E+02 0.170E+02 0.113E+03   -.142E+01 0.982E+00 -.602E+01   0.193E-02 -.284E-02 -.178E-02
   -.607E+02 0.189E+02 -.106E+03   0.624E+02 -.179E+02 0.113E+03   -.148E+01 -.888E+00 -.605E+01   0.423E-02 0.406E-02 -.242E-02
   -.572E+01 0.105E+00 -.998E+02   0.583E+01 -.106E+00 0.107E+03   -.115E+00 0.931E-02 -.593E+01   0.452E-02 -.141E-02 0.228E-03
   -.919E-01 -.238E-01 0.151E+03   0.101E+00 0.276E-01 -.153E+03   -.673E-02 -.313E-02 0.172E+01   -.114E-03 -.231E-03 -.169E-03
   0.469E+00 0.464E+02 -.755E+02   -.499E+00 -.464E+02 0.827E+02   0.252E-01 -.455E-02 -.622E+01   -.127E-03 -.112E-03 -.447E-02
   -.505E+00 -.464E+02 -.755E+02   0.535E+00 0.464E+02 0.827E+02   -.239E-01 0.379E-02 -.623E+01   0.141E-03 0.404E-03 -.459E-02
   0.390E+02 0.335E+00 -.465E+02   -.379E+02 -.361E+00 0.503E+02   -.103E+01 0.237E-01 -.331E+01   -.129E-01 -.102E-02 -.439E-02
   0.148E+02 0.158E+02 -.933E+02   -.152E+02 -.156E+02 0.101E+03   0.328E+00 -.124E+00 -.652E+01   -.413E-02 0.167E-02 -.102E-02
   0.140E+02 -.162E+02 -.934E+02   -.142E+02 0.161E+02 0.101E+03   0.261E+00 0.626E-01 -.654E+01   -.563E-02 -.112E-02 -.196E-02
   -.390E+02 -.351E+00 -.465E+02   0.379E+02 0.379E+00 0.504E+02   0.103E+01 -.261E-01 -.331E+01   0.131E-01 0.550E-03 -.436E-02
   -.140E+02 0.163E+02 -.934E+02   0.142E+02 -.162E+02 0.101E+03   -.260E+00 -.598E-01 -.654E+01   0.569E-02 0.119E-02 -.207E-02
   -.148E+02 -.158E+02 -.933E+02   0.151E+02 0.157E+02 0.101E+03   -.326E+00 0.124E+00 -.652E+01   0.407E-02 -.132E-02 -.110E-02
   0.263E+03 0.316E+00 0.115E+03   -.281E+03 -.408E+00 -.127E+03   0.157E+02 0.778E-01 0.105E+02   -.913E-02 0.747E-03 -.192E-01
   0.292E+02 0.375E+02 0.102E+03   -.298E+02 -.369E+02 -.110E+03   0.562E+00 -.488E+00 0.666E+01   -.522E-02 -.139E-02 -.103E-02
   0.287E+02 -.395E+02 0.102E+03   -.292E+02 0.391E+02 -.110E+03   0.511E+00 0.288E+00 0.666E+01   -.561E-02 0.376E-02 -.253E-02
   -.450E-01 0.129E-01 0.744E+02   0.508E-01 -.142E-01 -.781E+02   -.491E-02 0.156E-02 0.313E+01   0.877E-04 -.270E-03 -.811E-02
   0.991E-01 0.232E+02 0.103E+03   -.121E+00 -.238E+02 -.110E+03   0.160E-01 0.479E+00 0.646E+01   0.156E-02 0.786E-02 -.711E-03
   -.253E-01 -.232E+02 0.103E+03   0.436E-01 0.238E+02 -.110E+03   -.133E-01 -.478E+00 0.646E+01   -.152E-02 -.762E-02 -.720E-03
   -.263E+03 -.349E+00 0.115E+03   0.281E+03 0.443E+00 -.127E+03   -.157E+02 -.797E-01 0.105E+02   0.920E-02 -.106E-02 -.194E-01
   -.287E+02 0.395E+02 0.102E+03   0.293E+02 -.391E+02 -.110E+03   -.514E+00 -.290E+00 0.667E+01   0.554E-02 -.354E-02 -.246E-02
   -.293E+02 -.375E+02 0.102E+03   0.299E+02 0.369E+02 -.110E+03   -.566E+00 0.484E+00 0.667E+01   0.526E-02 0.185E-02 -.113E-02
   0.321E+02 -.396E+02 0.146E+03   -.321E+02 0.397E+02 -.153E+03   0.146E-01 -.563E-01 0.624E+01   -.124E-01 -.789E-03 -.160E-02
   0.317E+02 0.404E+02 0.146E+03   -.316E+02 -.406E+02 -.153E+03   -.231E-01 0.122E+00 0.621E+01   -.128E-01 -.731E-03 -.244E-03
   0.586E+01 0.838E-01 0.110E+03   -.563E+01 -.114E+00 -.117E+03   -.189E+00 0.282E-01 0.630E+01   -.664E-02 0.149E-02 -.299E-03
   -.146E+00 -.770E+01 0.111E+03   0.165E+00 0.759E+01 -.118E+03   -.176E-01 0.681E-01 0.629E+01   0.344E-03 -.215E-02 -.417E-03
   0.145E+00 0.769E+01 0.111E+03   -.161E+00 -.759E+01 -.118E+03   0.147E-01 -.691E-01 0.629E+01   -.275E-03 0.194E-02 -.388E-03
   0.120E+00 -.243E-01 0.106E+03   -.130E+00 0.255E-01 -.113E+03   0.928E-02 -.164E-02 0.621E+01   -.107E-03 0.233E-03 -.392E-02
   -.317E+02 -.404E+02 0.146E+03   0.316E+02 0.406E+02 -.153E+03   0.219E-01 -.121E+00 0.620E+01   0.128E-01 0.695E-03 -.411E-03
   -.321E+02 0.397E+02 0.146E+03   0.321E+02 -.399E+02 -.153E+03   -.134E-01 0.674E-01 0.624E+01   0.125E-01 0.597E-03 -.163E-02
   -.588E+01 -.974E-01 0.110E+03   0.565E+01 0.129E+00 -.117E+03   0.190E+00 -.289E-01 0.631E+01   0.678E-02 -.121E-02 -.356E-03
   0.230E+02 0.451E-01 -.109E+03   -.233E+02 -.286E-01 0.119E+03   0.251E+00 -.194E-01 -.856E+01   -.119E-01 -.132E-02 0.287E-02
   0.574E+01 0.107E+02 -.845E+02   -.550E+01 -.977E+01 0.911E+02   -.199E+00 -.743E+00 -.576E+01   -.593E-02 0.253E-04 0.216E-02
   0.564E+01 -.114E+02 -.848E+02   -.538E+01 0.105E+02 0.914E+02   -.227E+00 0.718E+00 -.579E+01   -.548E-02 0.115E-02 0.188E-02
   -.140E-01 0.732E-01 -.109E+03   0.159E-01 -.801E-01 0.118E+03   -.189E-02 0.616E-02 -.773E+01   0.100E-03 -.201E-03 0.193E-02
   -.118E+00 0.542E+01 -.906E+02   0.139E+00 -.496E+01 0.974E+02   -.206E-01 -.408E+00 -.599E+01   -.645E-04 0.124E-02 -.480E-03
   0.384E+00 -.522E+01 -.906E+02   -.427E+00 0.473E+01 0.975E+02   0.425E-01 0.428E+00 -.599E+01   -.103E-03 -.101E-02 -.471E-03
   -.230E+02 -.718E-02 -.109E+03   0.233E+02 -.115E-01 0.119E+03   -.251E+00 0.214E-01 -.857E+01   0.118E-01 0.100E-02 0.299E-02
   -.565E+01 0.114E+02 -.847E+02   0.538E+01 -.106E+02 0.913E+02   0.228E+00 -.716E+00 -.579E+01   0.568E-02 -.130E-02 0.178E-02
   -.576E+01 -.107E+02 -.845E+02   0.552E+01 0.976E+01 0.910E+02   0.199E+00 0.749E+00 -.575E+01   0.596E-02 0.388E-03 0.210E-02
   0.438E+02 -.426E+02 -.134E+03   -.451E+02 0.427E+02 0.141E+03   0.118E+01 -.122E+00 -.619E+01   -.953E-02 0.900E-02 0.501E-02
   0.426E+02 0.419E+02 -.134E+03   -.438E+02 -.419E+02 0.141E+03   0.105E+01 0.713E-01 -.616E+01   -.111E-01 -.100E-01 0.294E-02
   0.730E+01 0.482E+00 -.110E+03   -.784E+01 -.518E+00 0.118E+03   0.521E+00 0.289E-01 -.663E+01   -.841E-02 0.648E-03 0.299E-02
   0.897E+00 -.746E+01 -.119E+03   -.973E+00 0.724E+01 0.127E+03   0.621E-01 0.163E+00 -.719E+01   -.132E-02 0.786E-02 -.117E-03
   -.828E+00 0.745E+01 -.119E+03   0.900E+00 -.723E+01 0.127E+03   -.597E-01 -.164E+00 -.719E+01   0.147E-02 -.811E-02 -.120E-03
   0.206E+00 -.333E-01 -.109E+03   -.222E+00 0.357E-01 0.116E+03   0.156E-01 -.259E-02 -.665E+01   -.194E-03 0.217E-03 0.283E-02
   -.427E+02 -.419E+02 -.134E+03   0.438E+02 0.420E+02 0.141E+03   -.105E+01 -.738E-01 -.616E+01   0.110E-01 0.998E-02 0.305E-02
   -.437E+02 0.427E+02 -.134E+03   0.451E+02 -.428E+02 0.141E+03   -.118E+01 0.126E+00 -.619E+01   0.953E-02 -.944E-02 0.498E-02
   -.730E+01 -.509E+00 -.110E+03   0.784E+01 0.544E+00 0.118E+03   -.518E+00 -.278E-01 -.663E+01   0.858E-02 -.190E-03 0.311E-02
   -.494E+00 -.417E+02 0.576E+02   0.514E+00 0.430E+02 -.610E+02   -.904E-02 -.117E+01 0.296E+01   0.138E-02 0.316E-02 0.580E-02
   0.455E+00 0.417E+02 0.577E+02   -.476E+00 -.430E+02 -.611E+02   0.105E-01 0.117E+01 0.296E+01   -.144E-02 -.335E-02 0.578E-02
   -.173E+00 -.215E-01 0.103E+03   0.188E+00 0.215E-01 -.110E+03   -.132E-01 0.157E-04 0.625E+01   0.181E-03 0.193E-03 -.252E-02
   0.213E+02 -.202E+02 0.108E+03   -.220E+02 0.208E+02 -.117E+03   0.702E+00 -.582E+00 0.737E+01   -.692E-02 0.362E-03 0.478E-02
   0.217E+02 0.202E+02 0.108E+03   -.225E+02 -.208E+02 -.117E+03   0.742E+00 0.589E+00 0.737E+01   -.590E-02 -.844E-03 0.428E-02
   0.748E+01 -.178E+00 0.104E+03   -.771E+01 0.207E+00 -.111E+03   0.186E+00 -.309E-01 0.654E+01   -.494E-02 0.464E-03 0.160E-02
   -.215E+02 -.202E+02 0.108E+03   0.223E+02 0.209E+02 -.117E+03   -.733E+00 -.596E+00 0.737E+01   0.594E-02 0.801E-03 0.423E-02
   -.213E+02 0.202E+02 0.108E+03   0.221E+02 -.209E+02 -.117E+03   -.702E+00 0.582E+00 0.737E+01   0.705E-02 -.803E-03 0.486E-02
   -.810E+01 0.989E-01 0.104E+03   0.840E+01 -.123E+00 -.111E+03   -.247E+00 0.251E-01 0.652E+01   0.463E-02 -.514E-04 0.179E-02
 -----------------------------------------------------------------------------------------------
   0.447E-01 -.403E-01 0.142E+02   -.270E-12 0.167E-12 0.696E-12   0.239E-01 0.529E-02 -.265E+01   0.610E-03 0.904E-03 0.865E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00125      5.64245      2.39264        -0.014886      0.023012     -0.066532
     -0.00110      9.45237      2.39280         0.012763     -0.018986     -0.069132
      3.83130      1.89011      2.33844        -0.000494     -0.013045      0.035093
      3.76997      5.66843      2.39912        -0.009603      0.044404      0.003576
      3.76841      9.43063      2.39990        -0.020791     -0.029033      0.000122
      7.49036      1.88384      2.33858        -0.000816      0.010820      0.034730
      7.55294      5.66479      2.39984         0.021198      0.027095      0.002020
      7.55141      9.42695      2.39912         0.009738     -0.044287      0.004338
     -0.00314     -0.07961      0.12324         0.003109      0.008544     -0.039714
      0.00286      3.85361      0.12266        -0.003274     -0.011067     -0.039446
      0.00003      7.54768     -0.01299        -0.002278      0.000421      0.026886
      3.75539     -0.00820     -0.02063        -0.026384     -0.063835     -0.047740
      3.75976      3.78298     -0.02068        -0.008449      0.047326     -0.056069
      3.77166      7.54852     -0.00680         0.022889     -0.002516      0.063794
      7.56168     -0.00913     -0.02070         0.003663     -0.045455     -0.053633
      7.56587      3.78208     -0.02069         0.028990      0.061396     -0.047094
      7.54967      7.54679     -0.00667        -0.019986      0.002338      0.070529
      1.84827     -0.02870      7.20068         0.027437      0.024757      0.057929
      1.85056      3.80422      7.20021         0.023809     -0.034437      0.044081
      1.88455      7.54762      7.18456        -0.032038      0.003785     -0.014720
      5.65992     -0.01902      7.20466        -0.003764      0.046281      0.013410
      5.66136      3.79256      7.20467         0.004740     -0.046435      0.010263
      5.66185      7.54733      7.18945        -0.001090     -0.001319     -0.029289
      9.47068     -0.03076      7.20054        -0.014561      0.041800      0.043063
      9.47308      3.80273      7.20047        -0.029093     -0.026635      0.054781
      9.43740      7.54754      7.18439         0.036483     -0.002085     -0.010868
      1.98028      1.88649      4.85773        -0.078183      0.005793      0.036924
      1.88456      5.66125      4.78132         0.040137      0.033574      0.006366
      1.88298      9.43375      4.78239         0.051091     -0.024367     -0.011998
      5.66069      1.88692      4.84347         0.001020     -0.000706      0.049285
      5.66098      5.65921      4.78929         0.003409      0.037069      0.023249
      5.66039      9.43599      4.78932        -0.004111     -0.036092      0.024034
      9.34127      1.88702      4.85784         0.076375     -0.002851      0.040889
      9.43840      5.66150      4.78221        -0.049882      0.022728     -0.012386
      9.43684      9.43404      4.78124        -0.041351     -0.033872      0.006511
      0.00009      1.88703      0.17771        -0.000301     -0.000242     -0.047237
     -0.00319      5.71206      0.37101         0.005155     -0.060807      0.014129
      0.00323      9.38333      0.37124        -0.005442      0.057888      0.012832
      3.81385      1.88832      0.38926        -0.004848      0.001270      0.022166
      3.79035      5.66192      0.42017         0.017935     -0.003173      0.026629
      3.78767      9.43521      0.41889         0.021498      0.008078      0.029577
      7.50758      1.88557      0.38928         0.004744     -0.001752      0.022026
      7.53378      5.66012      0.41884        -0.022371     -0.008193      0.029252
      7.53106      9.43331      0.42016        -0.017911      0.004182      0.026421
     -0.00766     -0.07581      1.91676        -0.000507      0.012990     -0.001909
      0.00751      3.84952      1.91636        -0.000361     -0.012416     -0.001374
     -0.00003      7.54758      1.95478        -0.000094      0.000199      0.013089
      3.70365      0.01619      1.99146        -0.022464      0.008166      0.017197
      3.70730      3.76090      1.99181        -0.036404     -0.009218      0.025333
      3.77112      7.54962      1.98679         0.016168     -0.008496      0.005041
      7.61411      0.01298      1.99179         0.036383      0.008551      0.025714
      7.61780      3.75768      1.99141         0.021749     -0.007905      0.017400
      7.55028      7.54563      1.98675        -0.016616      0.009409      0.004649
     -0.00012      1.88693      4.60653         0.001284      0.000033      0.050616
      0.00121      5.65764      4.38550        -0.002527     -0.003377      0.024079
     -0.00124      9.43752      4.38559         0.002829      0.003350      0.023886
      3.79539      1.88651      4.37029        -0.059324      0.000578     -0.004272
      3.78102      5.66855      4.37922         0.028598     -0.001165     -0.014254
      3.77803      9.42963      4.37905         0.042849     -0.008595     -0.014845
      7.52602      1.88733      4.37029         0.059647     -0.000614     -0.004317
      7.54336      5.66561      4.37901        -0.042982      0.009121     -0.014697
      7.54043      9.42668      4.37921        -0.029746      0.001184     -0.013821
      1.87759      1.88695      2.76338         0.009102     -0.001686      0.117651
      1.89679      5.67909      2.81825        -0.002251     -0.007583     -0.018291
      1.89352      9.42421      2.81762         0.005478     -0.018504     -0.007056
      5.66072      1.88691      2.80327        -0.000010      0.000186     -0.038932
      5.66184      5.63362      2.80326        -0.002897     -0.042504     -0.011089
      5.65961      9.46165      2.80327         0.001595      0.042514     -0.010955
      9.44382      1.88688      2.76342        -0.007956      0.001669      0.117415
      9.42792      5.67105      2.81758        -0.006397      0.018489     -0.007011
      9.42455      9.41616      2.81828         0.002874      0.006919     -0.018069
      1.91663     -0.00745      5.19317         0.040297      0.076848     -0.034924
      1.91952      3.78232      5.19289         0.039180     -0.082119     -0.048659
      1.89508      7.54793      5.20798         0.003412      0.003649      0.019062
      5.66118     -0.00070      5.21264        -0.001141     -0.033017     -0.015473
      5.66025      3.77451      5.21265         0.000451      0.033163     -0.015619
      5.66075      7.54762      5.20538         0.001012     -0.000537      0.005498
      9.40189     -0.00860      5.19298        -0.039637      0.081494     -0.048732
      9.40478      3.78136      5.19322        -0.040751     -0.076743     -0.034782
      9.42637      7.54732      5.20801        -0.004132     -0.003145      0.018172
      1.88591      1.88767      6.76271         0.030296     -0.007426     -0.028872
      1.88196      5.65804      6.78065         0.005371      0.075726     -0.026832
      1.88137      9.43728      6.78167        -0.000557     -0.058457     -0.033340
      5.66072      1.88689      6.77829        -0.000443      0.000070      0.011609
      5.66203      5.66075      6.78109        -0.003997     -0.005762     -0.029077
      5.65942      9.43452      6.78109         0.005593      0.004661     -0.029121
      9.43545      1.88610      6.76282        -0.030876      0.007389     -0.030941
      9.44004      5.65814      6.78169        -0.000344      0.057202     -0.033366
      9.43946      9.43714      6.78069        -0.006717     -0.075968     -0.026462
      1.88425     -0.03757      9.16809         0.008550     -0.026570     -0.026083
      1.88694      3.81494      9.16619         0.004400      0.026289     -0.004007
      1.89729      7.54618      9.15727         0.046586     -0.002095     -0.033681
      5.65989     -0.02042      9.17243        -0.006122     -0.026134      0.013816
      5.66155      3.79426      9.17236         0.004733      0.025947      0.014251
      5.66081      7.54764      9.16605         0.001558     -0.000344     -0.014667
      9.43452     -0.04110      9.16636        -0.005559     -0.026668     -0.003225
      9.43699      3.81142      9.16788        -0.007041      0.027273     -0.024942
      9.42412      7.54910      9.15721        -0.047670      0.002511     -0.034274
     -0.00153      0.02284      7.55913         0.011836      0.006533      0.011879
      0.00141      3.75101      7.55916        -0.011146     -0.006572      0.010926
     -0.00003      7.54762      7.57178        -0.000152      0.000222     -0.008840
      3.76840      0.01070      7.60325         0.029833      0.007044      0.001349
      3.77073      3.76388      7.60431         0.029077     -0.005154     -0.013401
      3.77760      7.54863      7.59651        -0.020104     -0.005473     -0.021575
      7.55072      0.00996      7.60443        -0.030381      0.004855     -0.013769
      7.55295      3.76318      7.60314        -0.030102     -0.006558      0.001635
      7.54398      7.54663      7.59648         0.022392      0.005202     -0.023753
 -----------------------------------------------------------------------------------
    total drift:                                0.024136     -0.003165     -0.190491


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.00375478 eV

  energy  without entropy=    -1173.00375478  energy(sigma->0) =    -1173.00375478
 
 d Force = 0.9631181E-02[ 0.497E-02, 0.143E-01]  d Energy = 0.9521885E-02 0.109E-03
 d Force =-0.5219589E+01[-0.530E+01,-0.514E+01]  d Ewald  =-0.5219551E+01-0.379E-04


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


    POTLOK:  cpu time    2.7537: real time    2.7596


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.009522  1 .order   -0.009631   -0.014289   -0.004973
  (g-gl).g = 0.145E-01      g.g   = 0.127E-01  gl.gl    = 0.175E-01
 g(Force)  = 0.127E-01   g(Stress)= 0.000E+00 ortho     =-0.198E-02
 gamma     =   0.82947
 trial     =   1.29385
 opt step  =   2.07236  (harmonic =   1.98459) maximal distance =0.01248992
 next E    = -1173.005227   (d E  =  -0.01099)


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


    WAVPRE:  cpu time    0.0372: real time    0.0506
    FEWALD:  cpu time    0.0027: real time    0.0027

 real space projection operators:
  total allocation   :      26255.19 KBytes
  max/ min on nodes  :       2195.52       2172.72

    ORTHCH:  cpu time    0.3207: real time    0.3211
     LOOP+:  cpu time  564.6830: real time  571.7277


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


    POTLOK:  cpu time    0.3165: real time    0.3223
    SETDIJ:  cpu time    2.4399: real time    2.4410
     EDDAV:  cpu time   59.8154: real time   60.6398
       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   62.6944: real time   63.5258

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.2352836E-01  (-0.1303293E+00)
 number of electron     851.9999761 magnetization       3.9999994
 augmentation part      163.9570596 magnetization       0.8739908

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.38412632
  -exchange      EXHF   =      2657.72915726
  -V(xc)+E(xc)   XCENC  =      3212.53314924
  PAW double counting   =    103454.22280530  -102502.09229889
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.89909105
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.98022859 eV

  energy without entropy =    -1172.98022859  energy(sigma->0) =    -1172.98022859
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3134: real time    0.3168
    SETDIJ:  cpu time    2.4395: real time    2.4407
     EDDAV:  cpu time   58.3646: real time   59.0782
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1914: real time    0.1990
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.3111: real time   62.0369

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.2367632E-01  (-0.9846397E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9577482 magnetization       0.8739844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.37310746
  -exchange      EXHF   =      2657.73257364
  -V(xc)+E(xc)   XCENC  =      3212.53171191
  PAW double counting   =    103454.26039195  -102502.12807016
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.93758065
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00390491 eV

  energy without entropy =    -1173.00390491  energy(sigma->0) =    -1173.00390491
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3554: real time    0.3589
    SETDIJ:  cpu time    2.4515: real time    2.4609
     EDDAV:  cpu time   61.9175: real time   62.5127
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1221
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   64.8486: real time   65.4569

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1193629E-02  (-0.9012555E-03)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9578335 magnetization       0.8741578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.45247414
  -exchange      EXHF   =      2657.73411214
  -V(xc)+E(xc)   XCENC  =      3212.53181104
  PAW double counting   =    103454.32471032  -102502.19580980
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.85762397
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00509854 eV

  energy without entropy =    -1173.00509854  energy(sigma->0) =    -1173.00509854
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3203
    SETDIJ:  cpu time    2.4339: real time    2.4442
     EDDAV:  cpu time   59.9251: real time   60.8549
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1232
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.8041: real time   63.7452

 eigenvalue-minimisations  :  2784
 total energy-change (2. order) : 0.1047199E-03  (-0.7659124E-04)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9573776 magnetization       0.8741756

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.49717750
  -exchange      EXHF   =      2657.73449578
  -V(xc)+E(xc)   XCENC  =      3212.53161242
  PAW double counting   =    103454.20628941  -102502.08443558
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.80595422
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00499382 eV

  energy without entropy =    -1173.00499382  energy(sigma->0) =    -1173.00499382
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3220: real time    0.3233
    SETDIJ:  cpu time    2.4871: real time    2.4933
     EDDAV:  cpu time   58.5096: real time   59.1783
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1254
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.4434: real time   62.1226

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) : 0.2863765E-04  (-0.1645419E-04)
 number of electron     851.9999764 magnetization       3.9999994
 augmentation part      163.9571943 magnetization       0.8742474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.51308904
  -exchange      EXHF   =      2657.73332103
  -V(xc)+E(xc)   XCENC  =      3212.53145953
  PAW double counting   =    103454.09657666  -102501.97689132
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.78651791
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00496518 eV

  energy without entropy =    -1173.00496518  energy(sigma->0) =    -1173.00496518
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     21(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3219: real time    0.3239
    SETDIJ:  cpu time    2.4354: real time    2.4448
     EDDAV:  cpu time   58.7755: real time   59.5536
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.5337: real time   62.3231

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) : 0.1644832E-05  (-0.4413534E-05)
 number of electron     851.9999764 magnetization       3.9999994
 augmentation part      163.9571943 magnetization       0.8742474

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57854.90694701
  -Hartree energ DENC   =    -26124.51958269
  -exchange      EXHF   =      2657.73289690
  -V(xc)+E(xc)   XCENC  =      3212.53131775
  PAW double counting   =    103454.01938654  -102501.90001585
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.77914205
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00496354 eV

  energy without entropy =    -1173.00496354  energy(sigma->0) =    -1173.00496354
  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 -72.2233       2 -72.2239       3 -72.4350       4 -72.5356       5 -72.5426
       6 -72.4352       7 -72.5425       8 -72.5362       9 -72.0869      10 -72.0870
      11 -72.2470      12 -72.5095      13 -72.5036      14 -72.5147      15 -72.5043
      16 -72.5095      17 -72.5146      18 -72.4927      19 -72.4851      20 -72.5119
      21 -72.5071      22 -72.5066      23 -72.5004      24 -72.4851      25 -72.4929
      26 -72.5110      27 -72.5842      28 -72.5038      29 -72.5103      30 -72.5352
      31 -72.5205      32 -72.5208      33 -72.5844      34 -72.5100      35 -72.5036
      36 -65.0321      37 -64.1690      38 -64.1696      39 -64.2733      40 -64.1999
      41 -64.2040      42 -64.2731      43 -64.2041      44 -64.2005      45 -63.9035
      46 -63.9027      47 -63.7848      48 -64.2666      49 -64.2756      50 -64.2269
      51 -64.2762      52 -64.2661      53 -64.2286      54 -65.1842      55 -64.1666
      56 -64.1671      57 -64.3597      58 -64.1710      59 -64.1760      60 -64.3592
      61 -64.1759      62 -64.1712      63 -65.1095      64 -64.1968      65 -64.1972
      66 -64.3450      67 -64.1936      68 -64.1936      69 -65.1108      70 -64.1965
      71 -64.1969      72 -64.1916      73 -64.1872      74 -64.1743      75 -64.1926
      76 -64.1925      77 -64.1711      78 -64.1877      79 -64.1913      80 -64.1739
      81 -64.3731      82 -64.2299      83 -64.2275      84 -64.2394      85 -64.2179
      86 -64.2173      87 -64.3718      88 -64.2278      89 -64.2302      90 -64.1542
      91 -64.1541      92 -64.1676      93 -64.1343      94 -64.1350      95 -64.1651
      96 -64.1563      97 -64.1546      98 -64.1656      99 -64.1166     100 -64.1184
     101 -64.1382     102 -64.1574     103 -64.1618     104 -64.1869     105 -64.1632
     106 -64.1567     107 -64.1925
 
 
 
 E-fermi :   2.3853     XC(G=0):  -8.7456     alpha+bet :-12.3988

 Fermi energy:         2.3852651151

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5310      1.00000
      2     -58.5303      1.00000
      3     -58.5129      1.00000
      4     -58.5086      1.00000
      5     -58.5070      1.00000
      6     -58.5038      1.00000
      7     -58.4999      1.00000
      8     -58.4855      1.00000
      9     -58.4828      1.00000
     10     -58.4818      1.00000
     11     -58.4810      1.00000
     12     -58.4799      1.00000
     13     -58.4771      1.00000
     14     -58.4761      1.00000
     15     -58.4735      1.00000
     16     -58.4703      1.00000
     17     -58.4696      1.00000
     18     -58.4679      1.00000
     19     -58.4667      1.00000
     20     -58.4610      1.00000
     21     -58.4569      1.00000
     22     -58.4563      1.00000
     23     -58.4560      1.00000
     24     -58.4513      1.00000
     25     -58.4476      1.00000
     26     -58.4475      1.00000
     27     -58.4418      1.00000
     28     -58.4417      1.00000
     29     -58.3928      1.00000
     30     -58.3917      1.00000
     31     -58.2338      1.00000
     32     -58.2028      1.00000
     33     -58.2001      1.00000
     34     -58.0689      1.00000
     35     -58.0682      1.00000
     36     -33.3274      1.00000
     37     -33.3213      1.00000
     38     -33.3207      1.00000
     39     -33.3193      1.00000
     40     -33.3105      1.00000
     41     -33.3098      1.00000
     42     -33.2906      1.00000
     43     -33.2874      1.00000
     44     -33.2869      1.00000
     45     -33.2612      1.00000
     46     -33.2573      1.00000
     47     -33.2569      1.00000
     48     -33.2565      1.00000
     49     -33.2429      1.00000
     50     -33.2410      1.00000
     51     -33.2402      1.00000
     52     -33.2336      1.00000
     53     -33.2256      1.00000
     54     -33.2134      1.00000
     55     -33.2112      1.00000
     56     -33.2081      1.00000
     57     -33.1970      1.00000
     58     -33.1916      1.00000
     59     -33.1909      1.00000
     60     -33.1785      1.00000
     61     -33.1766      1.00000
     62     -33.1696      1.00000
     63     -33.1502      1.00000
     64     -33.1381      1.00000
     65     -33.1353      1.00000
     66     -33.1311      1.00000
     67     -33.1294      1.00000
     68     -33.1284      1.00000
     69     -33.1241      1.00000
     70     -33.1173      1.00000
     71     -33.1131      1.00000
     72     -33.1098      1.00000
     73     -33.1085      1.00000
     74     -33.1062      1.00000
     75     -33.1060      1.00000
     76     -33.1015      1.00000
     77     -33.0966      1.00000
     78     -33.0949      1.00000
     79     -33.0915      1.00000
     80     -33.0909      1.00000
     81     -33.0880      1.00000
     82     -33.0856      1.00000
     83     -33.0847      1.00000
     84     -33.0810      1.00000
     85     -33.0782      1.00000
     86     -33.0781      1.00000
     87     -33.0711      1.00000
     88     -33.0689      1.00000
     89     -33.0497      1.00000
     90     -33.0470      1.00000
     91     -33.0469      1.00000
     92     -33.0396      1.00000
     93     -33.0389      1.00000
     94     -33.0383      1.00000
     95     -33.0374      1.00000
     96     -33.0276      1.00000
     97     -33.0184      1.00000
     98     -33.0157      1.00000
     99     -33.0136      1.00000
    100     -33.0009      1.00000
    101     -32.9991      1.00000
    102     -32.9926      1.00000
    103     -32.9925      1.00000
    104     -32.9862      1.00000
    105     -32.9840      1.00000
    106     -32.9750      1.00000
    107     -32.9745      1.00000
    108     -32.9738      1.00000
    109     -32.9705      1.00000
    110     -32.9692      1.00000
    111     -32.9689      1.00000
    112     -32.9644      1.00000
    113     -32.9560      1.00000
    114     -32.9492      1.00000
    115     -32.9490      1.00000
    116     -32.9483      1.00000
    117     -32.9480      1.00000
    118     -32.9417      1.00000
    119     -32.9350      1.00000
    120     -32.9344      1.00000
    121     -32.9293      1.00000
    122     -32.9191      1.00000
    123     -32.9145      1.00000
    124     -32.9104      1.00000
    125     -32.9074      1.00000
    126     -32.9001      1.00000
    127     -32.8995      1.00000
    128     -32.8916      1.00000
    129     -32.8851      1.00000
    130     -32.8255      1.00000
    131     -32.8092      1.00000
    132     -32.7938      1.00000
    133     -32.7450      1.00000
    134     -32.7433      1.00000
    135     -32.6888      1.00000
    136     -32.6886      1.00000
    137     -32.6387      1.00000
    138     -32.6365      1.00000
    139     -32.6327      1.00000
    140     -32.6221      1.00000
    141     -17.4097      1.00000
    142     -17.1274      1.00000
    143     -17.0700      1.00000
    144     -17.0087      1.00000
    145     -16.8782      1.00000
    146     -16.8086      1.00000
    147     -16.7551      1.00000
    148     -16.7477      1.00000
    149     -16.6740      1.00000
    150     -16.6220      1.00000
    151     -16.6157      1.00000
    152     -16.5852      1.00000
    153     -16.5462      1.00000
    154     -16.4051      1.00000
    155     -16.3182      1.00000
    156     -16.3167      1.00000
    157     -16.2627      1.00000
    158     -16.2562      1.00000
    159     -16.1005      1.00000
    160     -16.0925      1.00000
    161     -16.0384      1.00000
    162     -16.0161      1.00000
    163     -16.0035      1.00000
    164     -15.9950      1.00000
    165     -15.9916      1.00000
    166     -15.9887      1.00000
    167     -15.9757      1.00000
    168     -15.9580      1.00000
    169     -15.9559      1.00000
    170     -15.9448      1.00000
    171     -15.9173      1.00000
    172     -15.9113      1.00000
    173     -15.9082      1.00000
    174     -15.9062      1.00000
    175     -15.8939      1.00000
    176     -15.8879      1.00000
    177     -15.8852      1.00000
    178     -15.8717      1.00000
    179     -15.8495      1.00000
    180     -15.8305      1.00000
    181     -15.8089      1.00000
    182     -15.7627      1.00000
    183     -15.7482      1.00000
    184     -15.7226      1.00000
    185     -15.6919      1.00000
    186     -15.6907      1.00000
    187     -15.6762      1.00000
    188     -15.6638      1.00000
    189     -15.6472      1.00000
    190     -15.6402      1.00000
    191     -15.6344      1.00000
    192     -15.6040      1.00000
    193     -15.5890      1.00000
    194     -15.5882      1.00000
    195     -15.5753      1.00000
    196     -15.5625      1.00000
    197     -15.5547      1.00000
    198     -15.5521      1.00000
    199     -15.5498      1.00000
    200     -15.5442      1.00000
    201     -15.5170      1.00000
    202     -15.5000      1.00000
    203     -15.4961      1.00000
    204     -15.4882      1.00000
    205     -15.4862      1.00000
    206     -15.4248      1.00000
    207     -15.4184      1.00000
    208     -15.3976      1.00000
    209     -15.3882      1.00000
    210     -15.3795      1.00000
    211     -15.1531      1.00000
    212     -15.0464      1.00000
    213      -3.0782      1.00000
    214      -3.0655      1.00000
    215      -3.0525      1.00000
    216      -3.0347      1.00000
    217      -3.0190      1.00000
    218      -3.0144      1.00000
    219      -3.0039      1.00000
    220      -2.9972      1.00000
    221      -2.9845      1.00000
    222      -2.9702      1.00000
    223      -2.9640      1.00000
    224      -2.9496      1.00000
    225      -2.9402      1.00000
    226      -2.9353      1.00000
    227      -2.9251      1.00000
    228      -2.9209      1.00000
    229      -2.8754      1.00000
    230      -2.8542      1.00000
    231      -2.8405      1.00000
    232      -2.8274      1.00000
    233      -2.7376      1.00000
    234      -2.7154      1.00000
    235      -2.6338      1.00000
    236      -2.5994      1.00000
    237      -2.5339      1.00000
    238      -2.4909      1.00000
    239      -2.4425      1.00000
    240      -2.4023      1.00000
    241      -2.3608      1.00000
    242      -2.2979      1.00000
    243      -2.2623      1.00000
    244      -2.2517      1.00000
    245      -2.2082      1.00000
    246      -2.0985      1.00000
    247      -2.0683      1.00000
    248      -2.0548      1.00000
    249      -2.0288      1.00000
    250      -2.0283      1.00000
    251      -1.9956      1.00000
    252      -1.9666      1.00000
    253      -1.9601      1.00000
    254      -1.9501      1.00000
    255      -1.9465      1.00000
    256      -1.9281      1.00000
    257      -1.9228      1.00000
    258      -1.9153      1.00000
    259      -1.9142      1.00000
    260      -1.9047      1.00000
    261      -1.8884      1.00000
    262      -1.8861      1.00000
    263      -1.8730      1.00000
    264      -1.8700      1.00000
    265      -1.8380      1.00000
    266      -1.8323      1.00000
    267      -1.8123      1.00000
    268      -1.8054      1.00000
    269      -1.8040      1.00000
    270      -1.7569      1.00000
    271      -1.7255      1.00000
    272      -1.6760      1.00000
    273      -1.6581      1.00000
    274      -1.6577      1.00000
    275      -1.6184      1.00000
    276      -1.5221      1.00000
    277      -1.5095      1.00000
    278      -1.4867      1.00000
    279      -1.4768      1.00000
    280      -1.4674      1.00000
    281      -1.4624      1.00000
    282      -1.4236      1.00000
    283      -1.4160      1.00000
    284      -1.3977      1.00000
    285      -1.3602      1.00000
    286      -1.3536      1.00000
    287      -1.3238      1.00000
    288      -1.3125      1.00000
    289      -1.2970      1.00000
    290      -1.2793      1.00000
    291      -1.2726      1.00000
    292      -1.2580      1.00000
    293      -1.2345      1.00000
    294      -1.2203      1.00000
    295      -1.2189      1.00000
    296      -1.2129      1.00000
    297      -1.1946      1.00000
    298      -1.1790      1.00000
    299      -1.1663      1.00000
    300      -1.1581      1.00000
    301      -1.1445      1.00000
    302      -1.1323      1.00000
    303      -1.1269      1.00000
    304      -1.1202      1.00000
    305      -1.1138      1.00000
    306      -1.1029      1.00000
    307      -1.0980      1.00000
    308      -1.0895      1.00000
    309      -1.0835      1.00000
    310      -1.0556      1.00000
    311      -1.0504      1.00000
    312      -1.0411      1.00000
    313      -1.0407      1.00000
    314      -1.0399      1.00000
    315      -1.0068      1.00000
    316      -1.0020      1.00000
    317      -0.9970      1.00000
    318      -0.9595      1.00000
    319      -0.9267      1.00000
    320      -0.8640      1.00000
    321      -0.8413      1.00000
    322      -0.8317      1.00000
    323      -0.8269      1.00000
    324      -0.7366      1.00000
    325      -0.7308      1.00000
    326      -0.7273      1.00000
    327      -0.5158      1.00000
    328      -0.5141      1.00000
    329      -0.5002      1.00000
    330      -0.3823      1.00000
    331      -0.2929      1.00000
    332      -0.2494      1.00000
    333      -0.2471      1.00000
    334      -0.2169      1.00000
    335      -0.1835      1.00000
    336      -0.1655      1.00000
    337      -0.1471      1.00000
    338      -0.1432      1.00000
    339      -0.1314      1.00000
    340      -0.1274      1.00000
    341      -0.1240      1.00000
    342      -0.1190      1.00000
    343      -0.1189      1.00000
    344      -0.1006      1.00000
    345      -0.1002      1.00000
    346      -0.0332      1.00000
    347      -0.0067      1.00000
    348      -0.0010      1.00000
    349       0.0413      1.00000
    350       0.1190      1.00000
    351       0.2109      1.00000
    352       0.3051      1.00000
    353       0.3198      1.00000
    354       0.3762      1.00000
    355       0.3796      1.00000
    356       0.3935      1.00000
    357       0.4102      1.00000
    358       0.4226      1.00000
    359       0.4433      1.00000
    360       0.4437      1.00000
    361       0.4500      1.00000
    362       0.4617      1.00000
    363       0.4944      1.00000
    364       0.5122      1.00000
    365       0.5319      1.00000
    366       0.5421      1.00000
    367       0.5460      1.00000
    368       0.5657      1.00000
    369       0.6031      1.00000
    370       0.6458      1.00000
    371       0.6525      1.00000
    372       0.6848      1.00000
    373       0.6890      1.00000
    374       0.7388      1.00000
    375       0.7396      1.00000
    376       0.7867      1.00000
    377       0.8603      1.00000
    378       0.8639      1.00000
    379       0.9667      1.00000
    380       1.0098      1.00000
    381       1.0747      1.00000
    382       1.0811      1.00000
    383       1.0886      1.00000
    384       1.1197      1.00000
    385       1.1559      1.00000
    386       1.1680      1.00000
    387       1.1824      1.00000
    388       1.2183      1.00000
    389       1.2340      1.00000
    390       1.2602      1.00000
    391       1.2606      1.00000
    392       1.2671      1.00000
    393       1.2699      1.00000
    394       1.2802      1.00000
    395       1.2830      1.00000
    396       1.3009      1.00000
    397       1.3098      1.00000
    398       1.3230      1.00000
    399       1.3458      1.00000
    400       1.3744      1.00000
    401       1.3764      1.00000
    402       1.3772      1.00000
    403       1.4132      1.00000
    404       1.4173      1.00000
    405       1.4270      1.00000
    406       1.4405      1.00000
    407       1.4538      1.00000
    408       1.4560      1.00000
    409       1.5051      1.00000
    410       1.5214      1.00000
    411       1.5635      1.00000
    412       1.6383      1.00000
    413       1.6576      1.00000
    414       1.6753      1.00000
    415       1.7618      1.00000
    416       1.8372      1.00000
    417       1.8619      1.00000
    418       1.8724      1.00000
    419       1.8963      1.00000
    420       1.9066      1.00000
    421       1.9231      1.00000
    422       1.9463      1.00000
    423       2.0066      1.00000
    424       2.0180      1.00000
    425       2.0252      1.00000
    426       2.0338      1.00000
    427       2.0343      1.00000
    428       2.0512      1.00000
    429       5.9128      0.00000
    430       6.2830      0.00000
    431       6.3499      0.00000
    432       6.7169      0.00000
    433       6.8172      0.00000
    434       6.8437      0.00000
    435       6.8496      0.00000
    436       6.8892      0.00000
    437       6.9100      0.00000
    438       6.9120      0.00000
    439       6.9131      0.00000
    440       6.9260      0.00000
    441       7.0077      0.00000
    442       7.0106      0.00000
    443       7.0297      0.00000
    444       7.0309      0.00000
    445       7.0398      0.00000
    446       7.0482      0.00000
    447       7.0807      0.00000
    448       7.0914      0.00000
    449       7.1072      0.00000
    450       7.1100      0.00000
    451       7.1232      0.00000
    452       7.1333      0.00000
    453       7.1455      0.00000
    454       7.1548      0.00000
    455       7.1923      0.00000
    456       7.1950      0.00000
    457       7.2128      0.00000
    458       7.2196      0.00000
    459       7.2288      0.00000
    460       7.2561      0.00000
    461       7.2660      0.00000
    462       7.2756      0.00000
    463       7.2963      0.00000
    464       7.3204      0.00000
    465       7.3315      0.00000
    466       7.3412      0.00000
    467       7.3557      0.00000
    468       7.3818      0.00000
    469       7.3850      0.00000
    470       7.4283      0.00000
    471       7.4420      0.00000
    472       7.4423      0.00000
    473       7.4507      0.00000
    474       7.4578      0.00000
    475       7.4604      0.00000
    476       7.4613      0.00000
    477       7.4622      0.00000
    478       7.4807      0.00000
    479       7.4930      0.00000
    480       7.5011      0.00000
    481       7.5150      0.00000
    482       7.5274      0.00000
    483       7.5297      0.00000
    484       7.5297      0.00000
    485       7.5480      0.00000
    486       7.5780      0.00000
    487       7.6155      0.00000
    488       7.6357      0.00000
    489       7.6674      0.00000
    490       7.6842      0.00000
    491       7.7111      0.00000
    492       7.7324      0.00000
    493       7.7670      0.00000
    494       7.7683      0.00000
    495       7.7872      0.00000
    496       7.8124      0.00000
    497       7.8376      0.00000
    498       7.8772      0.00000
    499       7.8871      0.00000
    500       7.9034      0.00000
    501       7.9106      0.00000
    502       7.9470      0.00000
    503       7.9721      0.00000
    504       7.9759      0.00000
    505       7.9805      0.00000
    506       8.0448      0.00000
    507       8.0603      0.00000
    508       8.1519      0.00000
    509       8.1828      0.00000
    510       8.1913      0.00000
    511       8.2395      0.00000
    512       8.2615      0.00000
    513       8.3153      0.00000
    514       8.3512      0.00000
    515       8.3578      0.00000
    516       8.3595      0.00000
    517       8.3967      0.00000
    518       8.4008      0.00000
    519       8.4051      0.00000
    520       8.4126      0.00000
    521       8.4190      0.00000
    522       8.4369      0.00000
    523       8.4677      0.00000
    524       8.4900      0.00000
    525       8.5030      0.00000
    526       8.5306      0.00000
    527       8.5426      0.00000
    528       8.6094      0.00000
    529       8.6396      0.00000
    530       8.6421      0.00000
    531       8.6903      0.00000
    532       8.7378      0.00000
    533       8.7743      0.00000
    534       8.7781      0.00000
    535       8.8429      0.00000
    536       8.9131      0.00000
    537       9.0685      0.00000
    538       9.0807      0.00000
    539       9.1053      0.00000
    540       9.1308      0.00000
    541       9.1414      0.00000
    542       9.1993      0.00000
    543       9.2115      0.00000
    544       9.2567      0.00000
    545       9.2588      0.00000
    546       9.5836      0.00000
    547       9.6408      0.00000
    548       9.6837      0.00000
    549       9.7343      0.00000
    550       9.7365      0.00000
    551       9.7552      0.00000
    552       9.7592      0.00000
    553       9.8060      0.00000
    554       9.8284      0.00000
    555       9.8320      0.00000
    556       9.8351      0.00000
    557       9.8598      0.00000
    558       9.8949      0.00000
    559       9.9422      0.00000
    560       9.9884      0.00000
    561      10.0021      0.00000
    562      10.0336      0.00000
    563      10.0342      0.00000
    564      10.0568      0.00000
    565      10.0586      0.00000
    566      10.0661      0.00000
    567      10.1095      0.00000
    568      10.1384      0.00000
 Fermi energy:         2.3852651151

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5804      1.00000
      2     -58.5800      1.00000
      3     -58.5144      1.00000
      4     -58.5100      1.00000
      5     -58.5095      1.00000
      6     -58.5052      1.00000
      7     -58.5014      1.00000
      8     -58.4861      1.00000
      9     -58.4835      1.00000
     10     -58.4826      1.00000
     11     -58.4820      1.00000
     12     -58.4816      1.00000
     13     -58.4782      1.00000
     14     -58.4771      1.00000
     15     -58.4752      1.00000
     16     -58.4724      1.00000
     17     -58.4713      1.00000
     18     -58.4692      1.00000
     19     -58.4680      1.00000
     20     -58.4622      1.00000
     21     -58.4583      1.00000
     22     -58.4582      1.00000
     23     -58.4573      1.00000
     24     -58.4525      1.00000
     25     -58.4501      1.00000
     26     -58.4500      1.00000
     27     -58.4449      1.00000
     28     -58.4448      1.00000
     29     -58.4329      1.00000
     30     -58.4327      1.00000
     31     -58.2351      1.00000
     32     -58.2006      1.00000
     33     -58.1983      1.00000
     34     -58.0997      1.00000
     35     -58.0992      1.00000
     36     -33.3425      1.00000
     37     -33.3408      1.00000
     38     -33.3273      1.00000
     39     -33.3233      1.00000
     40     -33.3200      1.00000
     41     -33.3141      1.00000
     42     -33.3114      1.00000
     43     -33.2925      1.00000
     44     -33.2889      1.00000
     45     -33.2687      1.00000
     46     -33.2676      1.00000
     47     -33.2666      1.00000
     48     -33.2595      1.00000
     49     -33.2516      1.00000
     50     -33.2472      1.00000
     51     -33.2448      1.00000
     52     -33.2402      1.00000
     53     -33.2386      1.00000
     54     -33.2225      1.00000
     55     -33.2183      1.00000
     56     -33.2129      1.00000
     57     -33.2078      1.00000
     58     -33.2013      1.00000
     59     -33.1980      1.00000
     60     -33.1906      1.00000
     61     -33.1854      1.00000
     62     -33.1812      1.00000
     63     -33.1695      1.00000
     64     -33.1441      1.00000
     65     -33.1420      1.00000
     66     -33.1415      1.00000
     67     -33.1338      1.00000
     68     -33.1334      1.00000
     69     -33.1300      1.00000
     70     -33.1241      1.00000
     71     -33.1178      1.00000
     72     -33.1167      1.00000
     73     -33.1151      1.00000
     74     -33.1103      1.00000
     75     -33.1098      1.00000
     76     -33.1064      1.00000
     77     -33.1060      1.00000
     78     -33.1041      1.00000
     79     -33.0975      1.00000
     80     -33.0962      1.00000
     81     -33.0940      1.00000
     82     -33.0924      1.00000
     83     -33.0923      1.00000
     84     -33.0901      1.00000
     85     -33.0879      1.00000
     86     -33.0823      1.00000
     87     -33.0787      1.00000
     88     -33.0784      1.00000
     89     -33.0581      1.00000
     90     -33.0521      1.00000
     91     -33.0505      1.00000
     92     -33.0495      1.00000
     93     -33.0476      1.00000
     94     -33.0421      1.00000
     95     -33.0409      1.00000
     96     -33.0355      1.00000
     97     -33.0332      1.00000
     98     -33.0254      1.00000
     99     -33.0212      1.00000
    100     -33.0147      1.00000
    101     -33.0048      1.00000
    102     -32.9990      1.00000
    103     -32.9956      1.00000
    104     -32.9938      1.00000
    105     -32.9910      1.00000
    106     -32.9882      1.00000
    107     -32.9852      1.00000
    108     -32.9801      1.00000
    109     -32.9784      1.00000
    110     -32.9780      1.00000
    111     -32.9733      1.00000
    112     -32.9667      1.00000
    113     -32.9644      1.00000
    114     -32.9585      1.00000
    115     -32.9561      1.00000
    116     -32.9547      1.00000
    117     -32.9533      1.00000
    118     -32.9531      1.00000
    119     -32.9418      1.00000
    120     -32.9381      1.00000
    121     -32.9363      1.00000
    122     -32.9230      1.00000
    123     -32.9160      1.00000
    124     -32.9124      1.00000
    125     -32.9108      1.00000
    126     -32.9089      1.00000
    127     -32.9028      1.00000
    128     -32.9015      1.00000
    129     -32.8966      1.00000
    130     -32.8256      1.00000
    131     -32.8083      1.00000
    132     -32.7941      1.00000
    133     -32.7690      1.00000
    134     -32.7529      1.00000
    135     -32.7203      1.00000
    136     -32.6942      1.00000
    137     -32.6629      1.00000
    138     -32.6606      1.00000
    139     -32.6471      1.00000
    140     -32.6362      1.00000
    141     -17.2039      1.00000
    142     -16.8406      1.00000
    143     -16.8264      1.00000
    144     -16.7985      1.00000
    145     -16.7463      1.00000
    146     -16.6161      1.00000
    147     -16.5953      1.00000
    148     -16.5881      1.00000
    149     -16.5385      1.00000
    150     -16.5228      1.00000
    151     -16.4477      1.00000
    152     -16.3090      1.00000
    153     -16.3019      1.00000
    154     -16.2435      1.00000
    155     -16.1704      1.00000
    156     -16.0967      1.00000
    157     -16.0122      1.00000
    158     -16.0004      1.00000
    159     -15.9960      1.00000
    160     -15.9820      1.00000
    161     -15.9688      1.00000
    162     -15.9619      1.00000
    163     -15.9575      1.00000
    164     -15.9528      1.00000
    165     -15.9431      1.00000
    166     -15.9335      1.00000
    167     -15.9258      1.00000
    168     -15.9095      1.00000
    169     -15.9036      1.00000
    170     -15.9035      1.00000
    171     -15.8875      1.00000
    172     -15.8872      1.00000
    173     -15.8832      1.00000
    174     -15.8730      1.00000
    175     -15.8704      1.00000
    176     -15.8153      1.00000
    177     -15.8070      1.00000
    178     -15.7461      1.00000
    179     -15.7332      1.00000
    180     -15.7059      1.00000
    181     -15.6883      1.00000
    182     -15.6843      1.00000
    183     -15.6684      1.00000
    184     -15.6594      1.00000
    185     -15.6341      1.00000
    186     -15.6311      1.00000
    187     -15.6102      1.00000
    188     -15.5942      1.00000
    189     -15.5849      1.00000
    190     -15.5716      1.00000
    191     -15.5625      1.00000
    192     -15.5545      1.00000
    193     -15.5533      1.00000
    194     -15.5449      1.00000
    195     -15.5395      1.00000
    196     -15.5178      1.00000
    197     -15.5129      1.00000
    198     -15.4893      1.00000
    199     -15.4811      1.00000
    200     -15.4751      1.00000
    201     -15.4724      1.00000
    202     -15.4169      1.00000
    203     -15.4149      1.00000
    204     -15.3797      1.00000
    205     -15.3717      1.00000
    206     -15.3697      1.00000
    207     -15.0409      1.00000
    208     -15.0233      1.00000
    209     -14.8020      1.00000
    210     -14.6249      1.00000
    211     -14.6227      1.00000
    212     -14.4885      1.00000
    213      -3.0526      1.00000
    214      -3.0481      1.00000
    215      -3.0322      1.00000
    216      -3.0176      1.00000
    217      -3.0155      1.00000
    218      -3.0051      1.00000
    219      -2.9909      1.00000
    220      -2.9846      1.00000
    221      -2.9774      1.00000
    222      -2.9526      1.00000
    223      -2.9503      1.00000
    224      -2.9334      1.00000
    225      -2.9209      1.00000
    226      -2.9130      1.00000
    227      -2.8764      1.00000
    228      -2.8633      1.00000
    229      -2.8412      1.00000
    230      -2.8221      1.00000
    231      -2.8000      1.00000
    232      -2.7159      1.00000
    233      -2.7096      1.00000
    234      -2.5641      1.00000
    235      -2.5434      1.00000
    236      -2.4239      1.00000
    237      -2.3810      1.00000
    238      -2.3808      1.00000
    239      -2.3797      1.00000
    240      -2.3739      1.00000
    241      -2.2817      1.00000
    242      -2.2258      1.00000
    243      -2.2249      1.00000
    244      -2.2204      1.00000
    245      -2.0947      1.00000
    246      -2.0268      1.00000
    247      -1.9894      1.00000
    248      -1.9572      1.00000
    249      -1.9504      1.00000
    250      -1.9426      1.00000
    251      -1.9386      1.00000
    252      -1.9219      1.00000
    253      -1.9210      1.00000
    254      -1.9174      1.00000
    255      -1.9057      1.00000
    256      -1.9056      1.00000
    257      -1.8976      1.00000
    258      -1.8852      1.00000
    259      -1.8785      1.00000
    260      -1.8358      1.00000
    261      -1.8198      1.00000
    262      -1.8102      1.00000
    263      -1.8082      1.00000
    264      -1.7918      1.00000
    265      -1.7623      1.00000
    266      -1.7583      1.00000
    267      -1.7315      1.00000
    268      -1.6832      1.00000
    269      -1.6578      1.00000
    270      -1.6475      1.00000
    271      -1.6340      1.00000
    272      -1.6337      1.00000
    273      -1.6230      1.00000
    274      -1.5045      1.00000
    275      -1.4451      1.00000
    276      -1.4298      1.00000
    277      -1.3980      1.00000
    278      -1.3800      1.00000
    279      -1.3695      1.00000
    280      -1.3407      1.00000
    281      -1.3200      1.00000
    282      -1.3180      1.00000
    283      -1.2896      1.00000
    284      -1.2811      1.00000
    285      -1.2739      1.00000
    286      -1.2673      1.00000
    287      -1.2551      1.00000
    288      -1.2456      1.00000
    289      -1.2253      1.00000
    290      -1.2176      1.00000
    291      -1.2169      1.00000
    292      -1.2167      1.00000
    293      -1.1934      1.00000
    294      -1.1834      1.00000
    295      -1.1593      1.00000
    296      -1.1557      1.00000
    297      -1.1382      1.00000
    298      -1.1318      1.00000
    299      -1.1170      1.00000
    300      -1.1154      1.00000
    301      -1.0834      1.00000
    302      -1.0830      1.00000
    303      -1.0814      1.00000
    304      -1.0659      1.00000
    305      -1.0497      1.00000
    306      -1.0458      1.00000
    307      -1.0353      1.00000
    308      -1.0254      1.00000
    309      -1.0203      1.00000
    310      -0.9996      1.00000
    311      -0.9926      1.00000
    312      -0.9892      1.00000
    313      -0.9268      1.00000
    314      -0.9116      1.00000
    315      -0.9061      1.00000
    316      -0.8797      1.00000
    317      -0.8665      1.00000
    318      -0.8231      1.00000
    319      -0.8209      1.00000
    320      -0.7720      1.00000
    321      -0.7320      1.00000
    322      -0.6920      1.00000
    323      -0.5911      1.00000
    324      -0.5836      1.00000
    325      -0.5601      1.00000
    326      -0.3633      1.00000
    327      -0.2682      1.00000
    328      -0.2423      1.00000
    329      -0.2373      1.00000
    330      -0.2166      1.00000
    331      -0.2123      1.00000
    332      -0.1755      1.00000
    333      -0.1585      1.00000
    334      -0.1306      1.00000
    335      -0.1295      1.00000
    336      -0.1222      1.00000
    337      -0.1199      1.00000
    338      -0.1188      1.00000
    339      -0.1103      1.00000
    340      -0.0866      1.00000
    341      -0.0345      1.00000
    342      -0.0179      1.00000
    343       0.0263      1.00000
    344       0.0365      1.00000
    345       0.0921      1.00000
    346       0.1510      1.00000
    347       0.2076      1.00000
    348       0.3395      1.00000
    349       0.3847      1.00000
    350       0.3936      1.00000
    351       0.4296      1.00000
    352       0.4397      1.00000
    353       0.4467      1.00000
    354       0.4487      1.00000
    355       0.4505      1.00000
    356       0.4745      1.00000
    357       0.4819      1.00000
    358       0.4979      1.00000
    359       0.5388      1.00000
    360       0.5489      1.00000
    361       0.5593      1.00000
    362       0.5720      1.00000
    363       0.5896      1.00000
    364       0.6226      1.00000
    365       0.6722      1.00000
    366       0.6935      1.00000
    367       0.7144      1.00000
    368       0.7186      1.00000
    369       0.7881      1.00000
    370       0.7903      1.00000
    371       0.7989      1.00000
    372       0.8630      1.00000
    373       0.8693      1.00000
    374       0.9285      1.00000
    375       0.9683      1.00000
    376       1.0864      1.00000
    377       1.1045      1.00000
    378       1.1379      1.00000
    379       1.1657      1.00000
    380       1.1779      1.00000
    381       1.1809      1.00000
    382       1.2031      1.00000
    383       1.2356      1.00000
    384       1.2625      1.00000
    385       1.2661      1.00000
    386       1.2677      1.00000
    387       1.2708      1.00000
    388       1.2833      1.00000
    389       1.2992      1.00000
    390       1.3184      1.00000
    391       1.3257      1.00000
    392       1.3282      1.00000
    393       1.3304      1.00000
    394       1.3625      1.00000
    395       1.3718      1.00000
    396       1.3849      1.00000
    397       1.3987      1.00000
    398       1.4187      1.00000
    399       1.4523      1.00000
    400       1.4570      1.00000
    401       1.4776      1.00000
    402       1.5123      1.00000
    403       1.5461      1.00000
    404       1.5484      1.00000
    405       1.5802      1.00000
    406       1.5995      1.00000
    407       1.6308      1.00000
    408       1.6977      1.00000
    409       1.7015      1.00000
    410       1.7277      1.00000
    411       1.7760      1.00000
    412       1.8523      1.00000
    413       1.8632      1.00000
    414       1.9059      1.00000
    415       1.9161      1.00000
    416       1.9274      1.00000
    417       2.0039      1.00000
    418       2.0080      1.00000
    419       2.0202      1.00000
    420       2.0533      1.00000
    421       2.0877      1.00000
    422       2.1037      1.00000
    423       2.1259      1.00000
    424       2.1487      1.00000
    425       4.6719      0.00000
    426       4.7397      0.00000
    427       4.7419      0.00000
    428       4.7784      0.00000
    429       5.9113      0.00000
    430       6.2708      0.00000
    431       6.3710      0.00000
    432       6.7151      0.00000
    433       6.8116      0.00000
    434       6.8392      0.00000
    435       6.8558      0.00000
    436       6.8864      0.00000
    437       6.9132      0.00000
    438       6.9238      0.00000
    439       6.9241      0.00000
    440       6.9314      0.00000
    441       7.0024      0.00000
    442       7.0290      0.00000
    443       7.0293      0.00000
    444       7.0317      0.00000
    445       7.0390      0.00000
    446       7.0632      0.00000
    447       7.0901      0.00000
    448       7.0926      0.00000
    449       7.1213      0.00000
    450       7.1325      0.00000
    451       7.1339      0.00000
    452       7.1470      0.00000
    453       7.1524      0.00000
    454       7.1567      0.00000
    455       7.1928      0.00000
    456       7.2100      0.00000
    457       7.2242      0.00000
    458       7.2553      0.00000
    459       7.2663      0.00000
    460       7.2675      0.00000
    461       7.2827      0.00000
    462       7.2861      0.00000
    463       7.2904      0.00000
    464       7.3201      0.00000
    465       7.3396      0.00000
    466       7.3403      0.00000
    467       7.3540      0.00000
    468       7.3765      0.00000
    469       7.3958      0.00000
    470       7.4227      0.00000
    471       7.4456      0.00000
    472       7.4525      0.00000
    473       7.4557      0.00000
    474       7.4645      0.00000
    475       7.4669      0.00000
    476       7.4938      0.00000
    477       7.4976      0.00000
    478       7.5021      0.00000
    479       7.5070      0.00000
    480       7.5086      0.00000
    481       7.5105      0.00000
    482       7.5239      0.00000
    483       7.5425      0.00000
    484       7.5623      0.00000
    485       7.5800      0.00000
    486       7.5970      0.00000
    487       7.6594      0.00000
    488       7.6835      0.00000
    489       7.7041      0.00000
    490       7.7129      0.00000
    491       7.7666      0.00000
    492       7.7688      0.00000
    493       7.7694      0.00000
    494       7.7820      0.00000
    495       7.7899      0.00000
    496       7.8718      0.00000
    497       7.8813      0.00000
    498       7.8869      0.00000
    499       7.9085      0.00000
    500       7.9109      0.00000
    501       7.9251      0.00000
    502       7.9498      0.00000
    503       7.9974      0.00000
    504       8.0094      0.00000
    505       8.0561      0.00000
    506       8.0674      0.00000
    507       8.1563      0.00000
    508       8.1970      0.00000
    509       8.1988      0.00000
    510       8.2647      0.00000
    511       8.2671      0.00000
    512       8.3163      0.00000
    513       8.3241      0.00000
    514       8.3561      0.00000
    515       8.3578      0.00000
    516       8.3592      0.00000
    517       8.3949      0.00000
    518       8.4113      0.00000
    519       8.4140      0.00000
    520       8.4188      0.00000
    521       8.4274      0.00000
    522       8.4425      0.00000
    523       8.4695      0.00000
    524       8.4918      0.00000
    525       8.5060      0.00000
    526       8.5377      0.00000
    527       8.6126      0.00000
    528       8.6273      0.00000
    529       8.6671      0.00000
    530       8.6735      0.00000
    531       8.6938      0.00000
    532       8.7496      0.00000
    533       8.7771      0.00000
    534       8.7865      0.00000
    535       8.8515      0.00000
    536       8.9206      0.00000
    537       9.0679      0.00000
    538       9.0830      0.00000
    539       9.1223      0.00000
    540       9.1317      0.00000
    541       9.1413      0.00000
    542       9.2005      0.00000
    543       9.2266      0.00000
    544       9.2592      0.00000
    545       9.2911      0.00000
    546       9.5976      0.00000
    547       9.6411      0.00000
    548       9.6988      0.00000
    549       9.7418      0.00000
    550       9.7584      0.00000
    551       9.7641      0.00000
    552       9.7688      0.00000
    553       9.8177      0.00000
    554       9.8340      0.00000
    555       9.8346      0.00000
    556       9.8389      0.00000
    557       9.8595      0.00000
    558       9.8988      0.00000
    559       9.9594      0.00000
    560      10.0105      0.00000
    561      10.0120      0.00000
    562      10.0364      0.00000
    563      10.0429      0.00000
    564      10.0596      0.00000
    565      10.0617      0.00000
    566      10.0711      0.00000
    567      10.1120      0.00000
    568      10.1415      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
 -4.758 -19.260   0.014   0.011  -0.000  -0.016  -0.010   0.000
-19.260   7.217   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.166   0.012  -0.000   7.559  -0.009   0.000
  0.011   0.002   0.012 -23.229   0.000  -0.009   7.602   0.000
 -0.000  -0.000  -0.000   0.000 -23.240   0.000   0.000   7.609
 -0.016   0.002   7.559  -0.009   0.000   6.379   0.004  -0.000
 -0.010   0.002  -0.009   7.602   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.008
  0.005   0.006   0.022   0.012  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.011   0.006   0.000   0.006  -0.005  -0.000
  0.000  -0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.004
 -0.022  -0.011  -0.019  -0.011   0.000   0.012   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.006   0.008   0.027   0.014  -0.000  -0.011  -0.011   0.000
 -0.008  -0.011  -0.013   0.008   0.000   0.008  -0.007  -0.000
  0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.012  -0.024  -0.014   0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.759 -19.258   0.015   0.012  -0.000  -0.018  -0.011   0.000
-19.258   7.215   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.007 -23.165   0.012  -0.000   7.558  -0.009   0.000
  0.012   0.002   0.012 -23.229   0.000  -0.009   7.601   0.000
 -0.000  -0.000  -0.000   0.000 -23.239   0.000   0.000   7.608
 -0.018   0.002   7.558  -0.009   0.000   6.379   0.004  -0.000
 -0.011   0.002  -0.009   7.601   0.000   0.004   6.365  -0.000
  0.000  -0.000   0.000   0.000   7.608  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.006  -0.009  -0.012   0.006   0.000   0.007  -0.005  -0.000
  0.000   0.000  -0.000  -0.000  -0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.021  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.007   0.029   0.015  -0.000  -0.012  -0.011   0.000
 -0.008  -0.010  -0.014   0.007   0.000   0.009  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.012  -0.026  -0.014   0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.531  -0.003  -0.000   0.000  -0.039  -0.000  -0.000  -0.001   0.192  -0.193  -0.000  -0.159   0.001  -0.118   0.117
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.016  -0.000   0.056  -0.000   0.003  -0.015
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.003   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.431   0.074   0.001   0.149  -0.002   0.271  -0.043
  0.000  -0.000   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.035   0.049  -0.001   0.275  -0.001   0.024  -0.029
  0.000  -0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.006   0.002  -0.001   0.317  -0.002   0.003  -0.001   0.000
 -0.000  -0.001   0.000   0.000   0.003   0.002   0.001  -0.006   2.829  -0.007   0.002   0.186   0.029  -1.677   0.004  -0.001
  0.015   0.192  -0.069  -0.005   0.000  -0.431  -0.035   0.002  -0.007   3.925  -0.236  -0.003  -0.525   0.004  -2.438   0.134
 -0.007  -0.193   0.015   0.016  -0.000   0.074   0.049  -0.001   0.002  -0.236   8.592   0.009   0.238  -0.001   0.132  -5.577
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.001   0.317   0.186  -0.003   0.009   3.281   0.001  -0.116   0.002  -0.006
 -0.022  -0.159   0.032   0.056  -0.000   0.149   0.275  -0.002   0.029  -0.525   0.238   0.001   9.941  -0.020   0.334  -0.143
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.003  -1.677   0.004  -0.001  -0.116  -0.020   0.996  -0.003   0.001
 -0.013  -0.118   0.062   0.003  -0.000   0.271   0.024  -0.001   0.004  -2.438   0.132   0.002   0.334  -0.003   1.536  -0.082
  0.007   0.117  -0.012  -0.015   0.000  -0.043  -0.029   0.000  -0.001   0.134  -5.577  -0.006  -0.143   0.001  -0.082   3.665
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.116   0.002  -0.006  -2.084  -0.001   0.073  -0.001   0.004
  0.020   0.088  -0.026  -0.050   0.000  -0.095  -0.194   0.001  -0.020   0.334  -0.142  -0.001  -6.545   0.014  -0.221   0.090
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.010  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.010  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.227   6.314   1.656  10.197
    2        2.227   6.314   1.656  10.197
    3        2.234   6.326   1.651  10.212
    4        2.229   6.318   1.617  10.165
    5        2.229   6.318   1.616  10.162
    6        2.234   6.326   1.651  10.212
    7        2.229   6.318   1.616  10.162
    8        2.229   6.318   1.617  10.165
    9        2.239   6.329   1.687  10.255
   10        2.239   6.329   1.687  10.255
   11        2.239   6.342   1.652  10.233
   12        2.230   6.319   1.621  10.170
   13        2.230   6.320   1.622  10.172
   14        2.229   6.318   1.620  10.167
   15        2.230   6.320   1.622  10.172
   16        2.230   6.319   1.621  10.170
   17        2.229   6.318   1.620  10.167
   18        2.230   6.319   1.625  10.175
   19        2.231   6.320   1.627  10.177
   20        2.231   6.322   1.619  10.171
   21        2.229   6.318   1.620  10.167
   22        2.229   6.318   1.620  10.167
   23        2.231   6.322   1.621  10.174
   24        2.231   6.320   1.627  10.177
   25        2.230   6.319   1.625  10.175
   26        2.231   6.322   1.619  10.171
   27        2.233   6.321   1.629  10.182
   28        2.230   6.320   1.620  10.169
   29        2.229   6.319   1.619  10.168
   30        2.233   6.324   1.631  10.188
   31        2.229   6.318   1.617  10.164
   32        2.229   6.318   1.617  10.164
   33        2.233   6.321   1.628  10.182
   34        2.229   6.319   1.619  10.168
   35        2.230   6.320   1.620  10.170
   36        1.603   3.310   0.000   4.912
   37        1.580   3.572   0.000   5.152
   38        1.580   3.572   0.000   5.152
   39        1.576   3.553   0.000   5.129
   40        1.576   3.551   0.000   5.127
   41        1.576   3.551   0.000   5.127
   42        1.576   3.553   0.000   5.129
   43        1.576   3.551   0.000   5.127
   44        1.576   3.551   0.000   5.127
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.542   0.000   5.118
   50        1.576   3.552   0.000   5.128
   51        1.576   3.542   0.000   5.118
   52        1.576   3.541   0.000   5.117
   53        1.576   3.552   0.000   5.128
   54        1.601   3.290   0.000   4.891
   55        1.576   3.552   0.000   5.127
   56        1.576   3.552   0.000   5.127
   57        1.577   3.556   0.000   5.134
   58        1.576   3.551   0.000   5.127
   59        1.576   3.551   0.000   5.127
   60        1.577   3.556   0.000   5.134
   61        1.576   3.551   0.000   5.127
   62        1.576   3.551   0.000   5.127
   63        1.608   3.250   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.565   0.000   5.142
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.250   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.547   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.550   0.000   5.126
   78        1.576   3.547   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.577   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.130
   84        1.577   3.550   0.000   5.127
   85        1.576   3.553   0.000   5.129
   86        1.576   3.553   0.000   5.129
   87        1.578   3.545   0.000   5.123
   88        1.576   3.554   0.000   5.130
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.127
   91        1.576   3.552   0.000   5.128
   92        1.577   3.554   0.000   5.131
   93        1.576   3.548   0.000   5.124
   94        1.576   3.548   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.127
   98        1.577   3.554   0.000   5.130
   99        1.578   3.545   0.000   5.123
  100        1.578   3.545   0.000   5.123
  101        1.576   3.553   0.000   5.129
  102        1.576   3.548   0.000   5.124
  103        1.576   3.549   0.000   5.125
  104        1.576   3.552   0.000   5.128
  105        1.576   3.549   0.000   5.125
  106        1.576   3.548   0.000   5.124
  107        1.576   3.552   0.000   5.129
--------------------------------------------------
tot        191.744 475.649  57.037 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.061
   46        0.003   0.057   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.037
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.037
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.728   0.000   0.742
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.023   0.000   0.024
  100        0.001   0.023   0.000   0.024
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.384  -0.234   3.207
 
    CHARGE:  cpu time    0.1199: real time    0.1199
    FORLOC:  cpu time    0.0336: real time    0.0336
    FORHF :  cpu time  120.5702: real time  122.6258
    FORNL :  cpu time    0.8858: real time    0.8977
    STRESS:  cpu time    2.5786: real time    2.6398
    FORCOR:  cpu time    0.3446: real time    0.3489
    FORHAR:  cpu time    0.0436: real time    0.0460
    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  -21675.75033-21532.19525-14647.48506    -4.71244     0.29359     1.25931
  Hartree  7183.53618  7205.03769 11736.00169    -2.83650     0.15032     0.68428
  E(xc)   -3309.33173 -3309.54840 -3308.28301    -0.00228     0.00033     0.00154
  Local     169.50100    42.80008-11302.10716     7.31360    -0.43788    -1.94193
  n-local -1025.58718 -1019.75780 -1022.18092    -0.00654    -0.00154    -0.03401
  augment  2313.59298  2309.68033  2304.93587     0.00233     0.00258     0.01157
  Kinetic 15847.28714 15812.63058 15744.38063     0.29591    -0.00080     0.02822
  Fock    -2678.23429 -2678.81983 -2680.12749     0.02264    -0.02718    -0.03170
  -------------------------------------------------------------------------------------
  Total      -5.74300    -0.92938    -5.62223     0.07673    -0.02059    -0.02270
  in kB      -7.49397    -1.21274    -7.33638     0.10012    -0.02686    -0.02962
  external pressure =       -5.35 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
 -----------------------------------------------------------------------------------------------
   0.330E+00 0.105E+03 -.345E+02   -.339E+00 -.104E+03 0.348E+02   -.759E-02 -.125E+01 -.370E+00   -.212E-02 -.662E-02 -.331E-02
   -.318E+00 -.105E+03 -.345E+02   0.327E+00 0.104E+03 0.348E+02   0.835E-02 0.125E+01 -.372E+00   0.179E-02 0.678E-02 -.326E-02
   0.132E+03 0.416E+00 -.301E+02   -.131E+03 -.437E+00 0.298E+02   0.305E+00 0.445E-01 -.461E+00   -.111E-01 -.295E-02 -.878E-02
   0.204E+02 0.493E+02 -.891E+00   -.205E+02 -.491E+02 0.893E+00   -.146E+00 0.204E+00 0.615E-01   -.925E-02 0.269E-02 -.134E-02
   0.208E+02 -.499E+02 -.254E+00   -.209E+02 0.497E+02 0.268E+00   -.134E+00 -.206E+00 0.680E-01   -.105E-01 0.489E-03 -.175E-02
   -.132E+03 -.442E+00 -.300E+02   0.131E+03 0.467E+00 0.297E+02   -.302E+00 -.403E-01 -.461E+00   0.112E-01 0.209E-02 -.899E-02
   -.209E+02 0.500E+02 -.283E+00   0.210E+02 -.499E+02 0.298E+00   0.131E+00 0.213E+00 0.674E-01   0.106E-01 -.253E-03 -.182E-02
   -.204E+02 -.494E+02 -.885E+00   0.205E+02 0.492E+02 0.889E+00   0.145E+00 -.201E+00 0.607E-01   0.933E-02 -.225E-02 -.142E-02
   -.859E+00 -.199E+03 -.931E+02   0.845E+00 0.199E+03 0.947E+02   -.276E-01 -.862E+00 0.251E+01   0.126E-02 0.850E-02 0.781E-02
   0.748E+00 0.199E+03 -.933E+02   -.729E+00 -.198E+03 0.948E+02   0.220E-01 0.866E+00 0.250E+01   -.148E-02 -.878E-02 0.749E-02
   -.157E-01 -.384E-01 -.128E+02   0.119E-01 0.356E-01 0.136E+02   0.460E-03 -.748E-03 0.243E+00   0.204E-03 0.300E-03 0.769E-02
   0.465E+02 -.430E+02 -.479E+02   -.467E+02 0.428E+02 0.474E+02   -.229E+00 -.872E-01 -.366E+00   -.152E-01 0.515E-03 0.353E-02
   0.470E+02 0.423E+02 -.480E+02   -.472E+02 -.421E+02 0.475E+02   -.156E+00 0.371E-01 -.370E+00   -.147E-01 -.265E-02 0.197E-02
   0.107E+02 -.216E+00 -.194E+02   -.107E+02 0.211E+00 0.194E+02   -.864E-01 -.482E-02 -.129E+00   -.108E-01 0.165E-02 0.396E-02
   -.469E+02 -.424E+02 -.481E+02   0.470E+02 0.421E+02 0.476E+02   0.157E+00 -.378E-01 -.372E+00   0.148E-01 0.257E-02 0.203E-02
   -.465E+02 0.430E+02 -.479E+02   0.467E+02 -.428E+02 0.475E+02   0.228E+00 0.850E-01 -.368E+00   0.154E-01 -.103E-02 0.373E-02
   -.109E+02 0.166E+00 -.194E+02   0.109E+02 -.163E+00 0.194E+02   0.825E-01 0.401E-02 -.128E+00   0.106E-01 -.762E-03 0.381E-02
   0.283E+02 -.528E+02 0.501E+01   -.287E+02 0.523E+02 -.455E+01   -.530E+00 -.372E+00 0.169E+00   -.164E-01 -.184E-02 0.693E-02
   0.277E+02 0.533E+02 0.545E+01   -.281E+02 -.529E+02 -.499E+01   -.540E+00 0.392E+00 0.157E+00   -.178E-01 0.557E-03 0.734E-02
   0.511E+01 -.767E-01 0.128E+02   -.521E+01 0.822E-01 -.128E+02   -.101E+00 -.520E-03 0.654E-01   -.142E-01 0.991E-03 0.139E-02
   0.688E+00 -.213E+02 0.755E+01   -.699E+00 0.211E+02 -.739E+01   0.683E-02 -.220E+00 0.112E+00   -.110E-02 -.486E-02 0.743E-02
   -.610E+00 0.212E+02 0.759E+01   0.619E+00 -.211E+02 -.743E+01   -.103E-01 0.214E+00 0.112E+00   0.141E-02 0.472E-02 0.731E-02
   0.460E+00 -.115E+00 0.962E+01   -.469E+00 0.114E+00 -.962E+01   0.374E-01 -.105E-01 0.962E-01   -.853E-03 0.622E-03 0.336E-02
   -.278E+02 -.534E+02 0.556E+01   0.282E+02 0.530E+02 -.510E+01   0.541E+00 -.400E+00 0.158E+00   0.178E-01 -.516E-03 0.738E-02
   -.283E+02 0.529E+02 0.507E+01   0.287E+02 -.524E+02 -.461E+01   0.532E+00 0.372E+00 0.166E+00   0.163E-01 0.114E-02 0.693E-02
   -.515E+01 0.219E-01 0.127E+02   0.527E+01 -.293E-01 -.127E+02   0.116E+00 0.655E-02 0.643E-01   0.143E-01 -.441E-03 0.150E-02
   0.147E+03 -.341E+00 0.221E+03   -.147E+03 0.342E+00 -.220E+03   0.728E+00 -.117E-01 0.115E+01   -.211E-01 -.175E-02 0.279E-02
   0.336E+02 0.594E+02 0.269E+02   -.336E+02 -.594E+02 -.271E+02   -.643E-01 -.721E-01 -.192E+00   -.138E-01 -.963E-03 -.393E-02
   0.340E+02 -.591E+02 0.268E+02   -.340E+02 0.591E+02 -.270E+02   -.336E-01 0.636E-01 -.183E+00   -.124E-01 0.271E-02 -.434E-02
   -.375E-02 0.296E-01 0.466E+02   0.532E-02 -.293E-01 -.461E+02   0.160E-03 0.187E-03 0.669E+00   0.174E-03 -.470E-03 0.542E-03
   -.559E+00 0.221E+02 0.143E+02   0.539E+00 -.221E+02 -.143E+02   -.146E-01 0.116E-01 -.463E-01   0.588E-03 0.584E-02 -.929E-02
   0.734E+00 -.220E+02 0.143E+02   -.716E+00 0.220E+02 -.143E+02   0.152E-01 -.107E-01 -.461E-01   -.675E-03 -.546E-02 -.938E-02
   -.147E+03 0.265E+00 0.221E+03   0.146E+03 -.265E+00 -.220E+03   -.724E+00 0.107E-01 0.115E+01   0.209E-01 0.942E-03 0.296E-02
   -.341E+02 0.591E+02 0.268E+02   0.341E+02 -.592E+02 -.270E+02   0.339E-01 -.650E-01 -.182E+00   0.125E-01 -.254E-02 -.434E-02
   -.337E+02 -.594E+02 0.268E+02   0.336E+02 0.594E+02 -.270E+02   0.643E-01 0.730E-01 -.193E+00   0.138E-01 0.163E-02 -.414E-02
   -.369E-01 0.489E-01 -.111E+03   0.436E-01 -.500E-01 0.112E+03   -.601E-02 0.307E-03 -.838E+00   -.169E-03 -.241E-03 0.906E-02
   0.122E+01 0.382E+02 0.766E+02   -.134E+01 -.377E+02 -.832E+02   0.108E+00 -.553E+00 0.579E+01   -.126E-02 -.326E-02 -.436E-02
   -.127E+01 -.382E+02 0.766E+02   0.140E+01 0.377E+02 -.833E+02   -.110E+00 0.550E+00 0.579E+01   0.130E-02 0.347E-02 -.443E-02
   0.348E+02 0.103E+01 0.862E+02   -.340E+02 -.110E+01 -.948E+02   -.672E+00 0.608E-01 0.744E+01   -.120E-01 -.153E-03 0.197E-02
   0.403E+01 0.163E+02 0.860E+02   -.337E+01 -.162E+02 -.931E+02   -.554E+00 -.633E-01 0.615E+01   -.101E-01 0.194E-02 0.568E-03
   0.431E+01 -.165E+02 0.854E+02   -.367E+01 0.164E+02 -.924E+02   -.535E+00 0.930E-01 0.613E+01   -.106E-01 0.265E-03 0.218E-02
   -.348E+02 -.987E+00 0.862E+02   0.340E+02 0.106E+01 -.947E+02   0.675E+00 -.592E-01 0.744E+01   0.122E-01 -.264E-03 0.184E-02
   -.434E+01 0.167E+02 0.854E+02   0.371E+01 -.166E+02 -.923E+02   0.530E+00 -.872E-01 0.613E+01   0.107E-01 -.229E-03 0.235E-02
   -.401E+01 -.164E+02 0.860E+02   0.335E+01 0.163E+02 -.931E+02   0.555E+00 0.621E-01 0.615E+01   0.101E-01 -.167E-02 0.736E-03
   0.486E+00 -.309E+03 -.212E+03   -.570E+00 0.326E+03 0.228E+03   0.744E-01 -.155E+02 -.140E+02   -.174E-02 0.293E-02 0.312E-03
   -.502E+00 0.309E+03 -.212E+03   0.586E+00 -.326E+03 0.228E+03   -.742E-01 0.155E+02 -.140E+02   0.159E-02 -.288E-02 -.106E-03
   0.183E-01 0.566E-01 -.119E+03   -.217E-01 -.632E-01 0.126E+03   0.308E-02 0.652E-02 -.642E+01   0.508E-04 0.229E-03 0.983E-02
   0.609E+02 -.176E+02 -.107E+03   -.627E+02 0.165E+02 0.114E+03   0.148E+01 0.921E+00 -.609E+01   -.267E-02 -.552E-02 -.227E-02
   0.607E+02 0.172E+02 -.107E+03   -.624E+02 -.160E+02 0.114E+03   0.144E+01 -.103E+01 -.605E+01   -.424E-04 0.396E-02 -.185E-02
   0.541E+01 -.390E+00 -.999E+02   -.551E+01 0.400E+00 0.107E+03   0.101E+00 -.407E-02 -.593E+01   -.488E-02 0.146E-02 -.498E-03
   -.606E+02 -.172E+02 -.107E+03   0.623E+02 0.161E+02 0.114E+03   -.143E+01 0.103E+01 -.605E+01   0.215E-03 -.418E-02 -.180E-02
   -.609E+02 0.176E+02 -.107E+03   0.626E+02 -.165E+02 0.114E+03   -.148E+01 -.926E+00 -.609E+01   0.281E-02 0.528E-02 -.234E-02
   -.542E+01 0.283E+00 -.100E+03   0.552E+01 -.283E+00 0.107E+03   -.102E+00 -.345E-02 -.594E+01   0.487E-02 -.112E-02 -.381E-03
   -.898E-01 -.208E-01 0.150E+03   0.999E-01 0.246E-01 -.152E+03   -.778E-02 -.323E-02 0.168E+01   -.892E-04 -.194E-03 -.840E-02
   0.522E+00 0.468E+02 -.755E+02   -.550E+00 -.469E+02 0.827E+02   0.171E-01 0.153E-01 -.625E+01   0.411E-03 0.254E-03 -.528E-02
   -.565E+00 -.468E+02 -.755E+02   0.592E+00 0.469E+02 0.827E+02   -.155E-01 -.149E-01 -.626E+01   -.425E-03 0.491E-04 -.541E-02
   0.399E+02 0.328E+00 -.462E+02   -.389E+02 -.355E+00 0.500E+02   -.104E+01 0.259E-01 -.329E+01   -.139E-01 -.913E-03 -.463E-02
   0.145E+02 0.159E+02 -.932E+02   -.148E+02 -.158E+02 0.101E+03   0.309E+00 -.107E+00 -.650E+01   -.453E-02 0.154E-02 -.552E-03
   0.140E+02 -.164E+02 -.932E+02   -.142E+02 0.164E+02 0.101E+03   0.254E+00 0.423E-01 -.653E+01   -.593E-02 -.109E-02 -.140E-02
   -.400E+02 -.348E+00 -.463E+02   0.389E+02 0.379E+00 0.501E+02   0.104E+01 -.291E-01 -.330E+01   0.141E-01 0.440E-03 -.458E-02
   -.140E+02 0.165E+02 -.932E+02   0.142E+02 -.164E+02 0.101E+03   -.253E+00 -.398E-01 -.653E+01   0.600E-02 0.114E-02 -.151E-02
   -.144E+02 -.159E+02 -.932E+02   0.147E+02 0.158E+02 0.101E+03   -.307E+00 0.109E+00 -.650E+01   0.451E-02 -.118E-02 -.632E-03
   0.264E+03 0.330E+00 0.117E+03   -.282E+03 -.433E+00 -.129E+03   0.156E+02 0.882E-01 0.105E+02   -.806E-02 0.158E-02 -.212E-01
   0.295E+02 0.377E+02 0.102E+03   -.302E+02 -.372E+02 -.110E+03   0.548E+00 -.482E+00 0.665E+01   -.541E-02 -.144E-02 -.100E-02
   0.290E+02 -.396E+02 0.102E+03   -.296E+02 0.392E+02 -.110E+03   0.523E+00 0.298E+00 0.666E+01   -.665E-02 0.421E-02 -.302E-02
   -.698E-01 0.595E-02 0.759E+02   0.781E-01 -.644E-02 -.795E+02   -.667E-02 0.661E-03 0.312E+01   0.782E-04 -.269E-03 -.894E-02
   -.246E+00 0.240E+02 0.102E+03   0.240E+00 -.247E+02 -.110E+03   0.150E-01 0.554E+00 0.642E+01   0.138E-02 0.944E-02 -.106E-02
   0.331E+00 -.240E+02 0.102E+03   -.330E+00 0.247E+02 -.110E+03   -.116E-01 -.551E+00 0.642E+01   -.132E-02 -.919E-02 -.108E-02
   -.264E+03 -.369E+00 0.117E+03   0.282E+03 0.473E+00 -.129E+03   -.157E+02 -.893E-01 0.105E+02   0.816E-02 -.182E-02 -.215E-01
   -.291E+02 0.396E+02 0.102E+03   0.297E+02 -.392E+02 -.110E+03   -.528E+00 -.298E+00 0.666E+01   0.655E-02 -.400E-02 -.297E-02
   -.296E+02 -.377E+02 0.102E+03   0.303E+02 0.371E+02 -.110E+03   -.554E+00 0.482E+00 0.666E+01   0.547E-02 0.192E-02 -.110E-02
   0.320E+02 -.387E+02 0.146E+03   -.319E+02 0.387E+02 -.153E+03   -.253E-01 -.162E-01 0.624E+01   -.139E-01 -.106E-02 -.183E-02
   0.316E+02 0.398E+02 0.146E+03   -.315E+02 -.400E+02 -.153E+03   -.619E-01 0.858E-01 0.622E+01   -.141E-01 -.390E-03 -.155E-03
   0.606E+01 -.214E+00 0.109E+03   -.583E+01 0.199E+00 -.116E+03   -.188E+00 0.248E-01 0.626E+01   -.700E-02 0.139E-02 0.638E-03
   -.744E-01 -.699E+01 0.111E+03   0.844E-01 0.686E+01 -.119E+03   -.898E-02 0.564E-01 0.632E+01   0.584E-03 -.117E-02 -.436E-03
   0.710E-01 0.697E+01 0.111E+03   -.775E-01 -.685E+01 -.119E+03   0.551E-02 -.595E-01 0.632E+01   -.517E-03 0.963E-03 -.395E-03
   0.137E+00 -.412E-01 0.106E+03   -.147E+00 0.434E-01 -.113E+03   0.986E-02 -.188E-02 0.621E+01   -.111E-03 0.232E-03 -.410E-02
   -.316E+02 -.399E+02 0.146E+03   0.315E+02 0.401E+02 -.153E+03   0.596E-01 -.849E-01 0.621E+01   0.141E-01 0.316E-03 -.306E-03
   -.320E+02 0.388E+02 0.146E+03   0.319E+02 -.389E+02 -.153E+03   0.277E-01 0.275E-01 0.625E+01   0.139E-01 0.913E-03 -.189E-02
   -.608E+01 0.226E+00 0.109E+03   0.585E+01 -.212E+00 -.116E+03   0.190E+00 -.238E-01 0.626E+01   0.715E-02 -.111E-02 0.622E-03
   0.229E+02 0.245E+00 -.109E+03   -.232E+02 -.235E+00 0.119E+03   0.212E+00 -.195E-01 -.850E+01   -.127E-01 -.123E-02 0.223E-02
   0.606E+01 0.112E+02 -.846E+02   -.583E+01 -.103E+02 0.911E+02   -.191E+00 -.706E+00 -.576E+01   -.603E-02 0.682E-03 0.274E-02
   0.594E+01 -.121E+02 -.847E+02   -.569E+01 0.113E+02 0.913E+02   -.218E+00 0.677E+00 -.580E+01   -.559E-02 0.347E-03 0.257E-02
   -.165E-01 0.104E+00 -.110E+03   0.184E-01 -.114E+00 0.119E+03   -.187E-02 0.803E-02 -.766E+01   0.991E-04 -.186E-03 0.102E-02
   -.151E+00 0.586E+01 -.908E+02   0.176E+00 -.544E+01 0.977E+02   -.259E-01 -.372E+00 -.603E+01   -.173E-03 0.102E-02 -.258E-04
   0.447E+00 -.560E+01 -.908E+02   -.497E+00 0.515E+01 0.977E+02   0.492E-01 0.398E+00 -.603E+01   -.664E-05 -.821E-03 -.972E-05
   -.229E+02 -.213E+00 -.109E+03   0.231E+02 0.201E+00 0.119E+03   -.212E+00 0.216E-01 -.850E+01   0.126E-01 0.876E-03 0.238E-02
   -.593E+01 0.122E+02 -.846E+02   0.568E+01 -.114E+02 0.912E+02   0.222E+00 -.676E+00 -.579E+01   0.581E-02 -.455E-03 0.246E-02
   -.608E+01 -.113E+02 -.845E+02   0.586E+01 0.104E+02 0.911E+02   0.190E+00 0.711E+00 -.575E+01   0.608E-02 -.275E-03 0.266E-02
   0.446E+02 -.421E+02 -.134E+03   -.460E+02 0.421E+02 0.141E+03   0.118E+01 -.471E-01 -.618E+01   -.106E-01 0.997E-02 0.579E-02
   0.437E+02 0.414E+02 -.134E+03   -.449E+02 -.414E+02 0.141E+03   0.104E+01 -.688E-02 -.615E+01   -.118E-01 -.110E-01 0.303E-02
   0.801E+01 0.458E+00 -.110E+03   -.861E+01 -.493E+00 0.118E+03   0.561E+00 0.279E-01 -.664E+01   -.106E-01 0.519E-03 0.304E-02
   0.131E+01 -.716E+01 -.119E+03   -.140E+01 0.685E+01 0.127E+03   0.715E-01 0.248E+00 -.717E+01   -.108E-02 0.937E-02 -.688E-03
   -.125E+01 0.713E+01 -.119E+03   0.135E+01 -.682E+01 0.127E+03   -.690E-01 -.251E+00 -.717E+01   0.121E-02 -.963E-02 -.706E-03
   0.250E+00 -.357E-01 -.109E+03   -.269E+00 0.383E-01 0.116E+03   0.172E-01 -.270E-02 -.664E+01   -.184E-03 0.213E-03 0.324E-02
   -.437E+02 -.415E+02 -.134E+03   0.450E+02 0.414E+02 0.141E+03   -.104E+01 0.426E-02 -.615E+01   0.117E-01 0.109E-01 0.310E-02
   -.446E+02 0.422E+02 -.134E+03   0.459E+02 -.422E+02 0.141E+03   -.117E+01 0.489E-01 -.618E+01   0.106E-01 -.104E-01 0.577E-02
   -.803E+01 -.462E+00 -.110E+03   0.862E+01 0.494E+00 0.118E+03   -.557E+00 -.247E-01 -.664E+01   0.108E-01 -.617E-04 0.315E-02
   -.697E+00 -.413E+02 0.575E+02   0.725E+00 0.426E+02 -.610E+02   -.868E-02 -.113E+01 0.300E+01   0.125E-02 0.271E-02 0.632E-02
   0.673E+00 0.413E+02 0.576E+02   -.703E+00 -.426E+02 -.610E+02   0.101E-01 0.113E+01 0.300E+01   -.130E-02 -.291E-02 0.634E-02
   -.237E+00 -.843E-02 0.104E+03   0.257E+00 0.735E-02 -.111E+03   -.147E-01 0.106E-02 0.632E+01   0.149E-03 0.199E-03 -.236E-02
   0.213E+02 -.199E+02 0.108E+03   -.221E+02 0.206E+02 -.116E+03   0.690E+00 -.545E+00 0.736E+01   -.644E-02 0.340E-03 0.481E-02
   0.217E+02 0.200E+02 0.108E+03   -.225E+02 -.206E+02 -.116E+03   0.738E+00 0.553E+00 0.734E+01   -.565E-02 -.740E-03 0.477E-02
   0.710E+01 -.196E+00 0.104E+03   -.727E+01 0.227E+00 -.111E+03   0.145E+00 -.331E-01 0.652E+01   -.562E-02 0.403E-03 0.214E-02
   -.215E+02 -.201E+02 0.108E+03   0.223E+02 0.207E+02 -.116E+03   -.725E+00 -.561E+00 0.734E+01   0.570E-02 0.694E-03 0.468E-02
   -.214E+02 0.199E+02 0.108E+03   0.221E+02 -.206E+02 -.116E+03   -.689E+00 0.543E+00 0.736E+01   0.655E-02 -.801E-03 0.488E-02
   -.778E+01 0.119E+00 0.103E+03   0.803E+01 -.144E+00 -.111E+03   -.218E+00 0.274E-01 0.650E+01   0.536E-02 0.109E-05 0.241E-02
 -----------------------------------------------------------------------------------------------
   0.513E-01 -.470E-01 0.139E+02   -.702E-12 0.462E-13 -.597E-12   0.147E-01 0.271E-01 -.256E+01   0.406E-03 0.917E-03 0.163E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00123      5.64272      2.39287        -0.008923      0.028368     -0.077723
     -0.00101      9.45219      2.39300         0.004273     -0.026154     -0.078309
      3.82934      1.89022      2.33810         0.070251     -0.007790      0.070249
      3.76947      5.66944      2.39842         0.011048      0.003508      0.022060
      3.76781      9.42923      2.39913         0.009502      0.012248      0.007619
      7.49239      1.88370      2.33824        -0.076108      0.012361      0.068044
      7.55355      5.66625      2.39906        -0.009638     -0.013085      0.008450
      7.55190      9.42598      2.39843        -0.011678     -0.002033      0.021592
     -0.00334     -0.07986      0.12232        -0.000437     -0.018369     -0.010767
      0.00300      3.85383      0.12178         0.002599      0.024435     -0.011025
      0.00004      7.54773     -0.01505        -0.003985     -0.002305      0.045081
      3.75477     -0.00831     -0.01995         0.011752     -0.054047     -0.061985
      3.75938      3.78298     -0.02008         0.028548      0.047833     -0.063247
      3.77161      7.54860     -0.00610         0.035156     -0.014863      0.031283
      7.56208     -0.00915     -0.02011        -0.034990     -0.046443     -0.060190
      7.56648      3.78214     -0.02005        -0.011325      0.053332     -0.062378
      7.54970      7.54670     -0.00576        -0.029923      0.013655      0.032162
      1.84788     -0.02724      7.20050         0.061566     -0.008000      0.039830
      1.85051      3.80297      7.19995         0.060964      0.001151      0.024359
      1.88604      7.54752      7.18492        -0.048088      0.002010     -0.018648
      5.66028     -0.01771      7.20411        -0.014613      0.038894      0.027318
      5.66097      3.79115      7.20415         0.012254     -0.038873      0.024253
      5.66201      7.54728      7.18981        -0.001948     -0.001463     -0.034108
      9.47062     -0.02950      7.20033        -0.050952     -0.001192      0.017578
      9.47351      3.80127      7.20030        -0.066118      0.003846      0.036906
      9.43602      7.54768      7.18471         0.059058      0.002536     -0.014270
      1.98164      1.88652      4.85734        -0.051506      0.010035      0.046797
      1.88450      5.66230      4.78103         0.057154      0.004793      0.015204
      1.88308      9.43270      4.78179         0.058377      0.002604      0.024485
      5.66066      1.88693      4.84273         0.001457     -0.000330      0.032079
      5.66116      5.65928      4.79021        -0.007662      0.022219      0.017070
      5.66021      9.43593      4.79028         0.007002     -0.022292      0.017031
      9.33994      1.88698      4.85743         0.048815     -0.006320      0.049142
      9.43828      5.66248      4.78158        -0.057245     -0.001846      0.025580
      9.43690      9.43303      4.78090        -0.057778     -0.007622      0.017173
      0.00009      1.88704      0.17291        -0.000460     -0.001226     -0.040802
     -0.00301      5.71323      0.37216         0.003723     -0.109836     -0.000696
      0.00305      9.38216      0.37239        -0.003700      0.107384     -0.002029
      3.81441      1.88841      0.38944        -0.010928     -0.006462      0.006640
      3.79134      5.66163      0.42043         0.012103      0.014276      0.032417
      3.78859      9.43484      0.41860         0.015437      0.007522      0.048809
      7.50700      1.88550      0.38947         0.011344      0.004707      0.005963
      7.53285      5.66054      0.41854        -0.016009     -0.009799      0.048940
      7.53007      9.43356      0.42040        -0.012028     -0.011183      0.033367
     -0.00708     -0.07553      1.91686        -0.000428      0.011924     -0.033888
      0.00692      3.84917      1.91656        -0.000127     -0.009795     -0.035625
     -0.00003      7.54756      1.95166         0.000053      0.001012      0.068430
      3.70163      0.01810      1.99145        -0.026295     -0.050994      0.013983
      3.70482      3.75947      1.99146        -0.041081      0.024835      0.029594
      3.77121      7.54919      1.98677         0.015813      0.006409      0.010897
      7.61658      0.01443      1.99145         0.041496     -0.026408      0.029753
      7.61980      3.75579      1.99141         0.026156      0.050185      0.013643
      7.55019      7.54607      1.98669        -0.016091     -0.004840      0.011831
     -0.00011      1.88693      4.61122         0.001047     -0.000160      0.044234
      0.00116      5.65759      4.38636        -0.008774     -0.003815      0.008555
     -0.00120      9.43754      4.38647         0.009257      0.003630      0.007653
      3.79792      1.88656      4.37068        -0.126230      0.001812     -0.004994
      3.78092      5.66903      4.37851         0.028274      0.002184     -0.011000
      3.77839      9.42918      4.37870         0.034391     -0.012281     -0.021359
      7.52345      1.88729      4.37066         0.127508     -0.002164     -0.005097
      7.54298      5.66607      4.37867        -0.033573      0.012503     -0.021595
      7.54054      9.42619      4.37850        -0.030630     -0.002169     -0.010785
      1.87736      1.88629      2.76793        -0.002888     -0.000057      0.092675
      1.89678      5.67985      2.81793        -0.017077     -0.007562     -0.021376
      1.89378      9.42288      2.81759        -0.001326     -0.016404     -0.013959
      5.66070      1.88692      2.80498         0.000666     -0.000106     -0.084383
      5.66139      5.63187      2.80311         0.012623     -0.035640     -0.019171
      5.66006      9.46341      2.80311        -0.013340      0.035571     -0.018738
      9.44400      1.88755      2.76801         0.004919     -0.000444      0.091993
      9.42767      5.67237      2.81755        -0.000351      0.016365     -0.013764
      9.42454      9.41538      2.81799         0.018983      0.007289     -0.022216
      1.91838     -0.00698      5.19306         0.035206      0.063600     -0.034437
      1.92120      3.78230      5.19261         0.033650     -0.082666     -0.046869
      1.89538      7.54752      5.20752         0.003719      0.015273      0.015296
      5.66095     -0.00014      5.21255         0.000288     -0.062362     -0.005661
      5.66048      3.77396      5.21257        -0.000824      0.061391     -0.006072
      5.66077      7.54759      5.20585         0.001096      0.000133     -0.000810
      9.40021     -0.00861      5.19271        -0.034424      0.083379     -0.047429
      9.40300      3.78088      5.19312        -0.035308     -0.064682     -0.034221
      9.42606      7.54774      5.20757        -0.004061     -0.014869      0.013018
      1.88696      1.88801      6.76280         0.022461     -0.014561     -0.011580
      1.88180      5.65823      6.78016         0.003461      0.068170     -0.024775
      1.88116      9.43679      6.78134        -0.002205     -0.043043     -0.037251
      5.66072      1.88690      6.77801        -0.000292     -0.000772      0.037982
      5.66211      5.66079      6.78131        -0.005358     -0.006590     -0.035374
      5.65936      9.43446      6.78132         0.007040      0.005749     -0.035675
      9.43440      1.88575      6.76290        -0.022599      0.014530     -0.013589
      9.44023      5.65871      6.78137         0.001672      0.038286     -0.038086
      9.43960      9.43689      6.78022        -0.004698     -0.065805     -0.024575
      1.88546     -0.03976      9.16765        -0.037759     -0.018392     -0.020372
      1.88858      3.81719      9.16626        -0.053341      0.017698     -0.004110
      1.89861      7.54624      9.15709         0.034315     -0.002920     -0.027500
      5.66030     -0.02295      9.17314        -0.017162     -0.012928      0.007189
      5.66111      3.79678      9.17306         0.017229      0.012480      0.008292
      5.66087      7.54763      9.16593         0.000569     -0.000406     -0.009891
      9.43288     -0.04334      9.16644         0.051477     -0.018148     -0.002556
      9.43578      3.81363      9.16746         0.037940      0.018414     -0.019903
      9.42276      7.54904      9.15699        -0.033897      0.003419     -0.026661
     -0.00196      0.02289      7.55803         0.020471      0.012689      0.032927
      0.00183      3.75097      7.55804        -0.020723     -0.013130      0.031832
     -0.00008      7.54762      7.57308         0.002429      0.000242     -0.022663
      3.76869      0.01057      7.60307         0.020391      0.012923      0.006807
      3.77075      3.76400      7.60427         0.024239     -0.011272     -0.016850
      3.77760      7.54863      7.59653        -0.016888     -0.006295     -0.020555
      7.55071      0.00984      7.60440        -0.025748      0.010420     -0.017206
      7.55263      3.76332      7.60294        -0.018803     -0.012957      0.007170
      7.54406      7.54662      7.59647         0.017124      0.005940     -0.022436
 -----------------------------------------------------------------------------------
    total drift:                                0.013639      0.010059     -0.182827


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.00496354 eV

  energy  without entropy=    -1173.00496354  energy(sigma->0) =    -1173.00496354
 
 d Force = 0.1266785E-02[-0.459E-03, 0.299E-02]  d Energy = 0.1208756E-02 0.580E-04
 d Force =-0.3218641E+01[-0.325E+01,-0.319E+01]  d Ewald  =-0.3218633E+01-0.783E-05


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


    POTLOK:  cpu time    2.7546: real time    2.7771


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0496
    FEWALD:  cpu time    0.0044: real time    0.0047

 real space projection operators:
  total allocation   :      26258.42 KBytes
  max/ min on nodes  :       2195.34       2174.64

    ORTHCH:  cpu time    0.3535: real time    0.3629
     LOOP+:  cpu time  504.8349: real time  511.6072


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


    POTLOK:  cpu time    0.3185: real time    0.3224
    SETDIJ:  cpu time    2.4312: real time    2.4454
     EDDAV:  cpu time   59.5975: real time   60.4866
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1238
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   62.4734: real time   63.3811

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.2657149E-01  (-0.1640989E+00)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9584960 magnetization       0.8748035

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.68216497
  -exchange      EXHF   =      2657.73070534
  -V(xc)+E(xc)   XCENC  =      3212.54064777
  PAW double counting   =    103453.96344518  -102501.84366294
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13546.97621560
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.97839370 eV

  energy without entropy =    -1172.97839370  energy(sigma->0) =    -1172.97839370
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




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


    POTLOK:  cpu time    0.3217: real time    0.3230
    SETDIJ:  cpu time    2.4277: real time    2.4436
     EDDAV:  cpu time   59.1897: real time   59.8480
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1208: real time    0.1217
    MIXING:  cpu time    0.0017: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   62.0624: real time   62.7389

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3066189E-01  (-0.1386084E-01)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9586273 magnetization       0.8747565

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.54569939
  -exchange      EXHF   =      2657.73826365
  -V(xc)+E(xc)   XCENC  =      3212.53971574
  PAW double counting   =    103454.58945962  -102502.48447844
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.13516829
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00905558 eV

  energy without entropy =    -1173.00905558  energy(sigma->0) =    -1173.00905558
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3155: real time    0.3197
    SETDIJ:  cpu time    2.4301: real time    2.4464
     EDDAV:  cpu time   59.8647: real time   60.4227
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1211: real time    0.1222
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7339: real time   63.3136

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) :-0.1842572E-02  (-0.1426649E-02)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9576817 magnetization       0.8745929

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.55082242
  -exchange      EXHF   =      2657.74343841
  -V(xc)+E(xc)   XCENC  =      3212.54078218
  PAW double counting   =    103455.11272056  -102503.01359117
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.13227725
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01089816 eV

  energy without entropy =    -1173.01089816  energy(sigma->0) =    -1173.01089816
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3270: real time    0.3292
    SETDIJ:  cpu time    2.4547: real time    2.4644
     EDDAV:  cpu time   59.6065: real time   60.2848
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1311: real time    0.1317
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time   62.5232: real time   63.2140

 eigenvalue-minimisations  :  2712
 total energy-change (2. order) : 0.8871491E-04  (-0.1170336E-03)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9572823 magnetization       0.8744695

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.57057238
  -exchange      EXHF   =      2657.74497526
  -V(xc)+E(xc)   XCENC  =      3212.54125436
  PAW double counting   =    103455.38440940  -102503.28269704
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.11703057
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01080944 eV

  energy without entropy =    -1173.01080944  energy(sigma->0) =    -1173.01080944
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3643: real time    0.3665
    SETDIJ:  cpu time    2.4604: real time    2.5053
     EDDAV:  cpu time   59.2331: real time   59.8580
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1217: real time    0.1217
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.1819: real time   62.8539

 eigenvalue-minimisations  :  3024
 total energy-change (2. order) : 0.2986228E-04  (-0.2194902E-04)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9568578 magnetization       0.8742808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.58130785
  -exchange      EXHF   =      2657.74474398
  -V(xc)+E(xc)   XCENC  =      3212.54147871
  PAW double counting   =    103455.53579696  -102503.42947705
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.11086585
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01077958 eV

  energy without entropy =    -1173.01077958  energy(sigma->0) =    -1173.01077958
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     22(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3193
    SETDIJ:  cpu time    2.4308: real time    2.4466
     EDDAV:  cpu time   58.6414: real time   59.5057
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.3918: real time   62.2725

 eigenvalue-minimisations  :  2488
 total energy-change (2. order) : 0.1085646E-05  (-0.5887819E-05)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9568578 magnetization       0.8742808

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57850.52827135
  -Hartree energ DENC   =    -26128.58336417
  -exchange      EXHF   =      2657.74403360
  -V(xc)+E(xc)   XCENC  =      3212.54146322
  PAW double counting   =    103455.68599096  -102503.57355260
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.11420104
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01077849 eV

  energy without entropy =    -1173.01077849  energy(sigma->0) =    -1173.01077849
  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 -72.2226       2 -72.2229       3 -72.4295       4 -72.5320       5 -72.5367
       6 -72.4297       7 -72.5371       8 -72.5325       9 -72.0796      10 -72.0795
      11 -72.2749      12 -72.5137      13 -72.5106      14 -72.5182      15 -72.5106
      16 -72.5137      17 -72.5183      18 -72.4996      19 -72.4976      20 -72.5045
      21 -72.5198      22 -72.5199      23 -72.5005      24 -72.4977      25 -72.4994
      26 -72.5037      27 -72.5563      28 -72.5051      29 -72.5076      30 -72.5554
      31 -72.5169      32 -72.5167      33 -72.5565      34 -72.5075      35 -72.5049
      36 -65.0232      37 -64.1851      38 -64.1848      39 -64.2590      40 -64.2082
      41 -64.2115      42 -64.2591      43 -64.2117      44 -64.2085      45 -63.8939
      46 -63.8927      47 -63.8003      48 -64.2544      49 -64.2619      50 -64.2355
      51 -64.2622      52 -64.2542      53 -64.2377      54 -65.1714      55 -64.1460
      56 -64.1460      57 -64.3537      58 -64.1759      59 -64.1771      60 -64.3533
      61 -64.1772      62 -64.1758      63 -65.0972      64 -64.1909      65 -64.1916
      66 -64.3553      67 -64.1843      68 -64.1841      69 -65.0977      70 -64.1915
      71 -64.1910      72 -64.1771      73 -64.1782      74 -64.1761      75 -64.1975
      76 -64.1979      77 -64.1785      78 -64.1787      79 -64.1775      80 -64.1755
      81 -64.3757      82 -64.2310      83 -64.2262      84 -64.2688      85 -64.2191
      86 -64.2179      87 -64.3752      88 -64.2254      89 -64.2319      90 -64.1627
      91 -64.1604      92 -64.1716      93 -64.1459      94 -64.1461      95 -64.1699
      96 -64.1610      97 -64.1626      98 -64.1711      99 -64.1131     100 -64.1135
     101 -64.1460     102 -64.1765     103 -64.1824     104 -64.1790     105 -64.1820
     106 -64.1759     107 -64.1827
 
 
 
 E-fermi :   2.3891     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3890772626

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5258      1.00000
      2     -58.5099      1.00000
      3     -58.5071      1.00000
      4     -58.5066      1.00000
      5     -58.5048      1.00000
      6     -58.5021      1.00000
      7     -58.4969      1.00000
      8     -58.4891      1.00000
      9     -58.4882      1.00000
     10     -58.4822      1.00000
     11     -58.4815      1.00000
     12     -58.4795      1.00000
     13     -58.4770      1.00000
     14     -58.4759      1.00000
     15     -58.4757      1.00000
     16     -58.4746      1.00000
     17     -58.4728      1.00000
     18     -58.4683      1.00000
     19     -58.4671      1.00000
     20     -58.4660      1.00000
     21     -58.4630      1.00000
     22     -58.4584      1.00000
     23     -58.4567      1.00000
     24     -58.4531      1.00000
     25     -58.4518      1.00000
     26     -58.4509      1.00000
     27     -58.4485      1.00000
     28     -58.4484      1.00000
     29     -58.3873      1.00000
     30     -58.3861      1.00000
     31     -58.2580      1.00000
     32     -58.2017      1.00000
     33     -58.2006      1.00000
     34     -58.0626      1.00000
     35     -58.0619      1.00000
     36     -33.3302      1.00000
     37     -33.3244      1.00000
     38     -33.3234      1.00000
     39     -33.3197      1.00000
     40     -33.3115      1.00000
     41     -33.3059      1.00000
     42     -33.2885      1.00000
     43     -33.2878      1.00000
     44     -33.2855      1.00000
     45     -33.2641      1.00000
     46     -33.2603      1.00000
     47     -33.2559      1.00000
     48     -33.2548      1.00000
     49     -33.2407      1.00000
     50     -33.2398      1.00000
     51     -33.2396      1.00000
     52     -33.2334      1.00000
     53     -33.2259      1.00000
     54     -33.2108      1.00000
     55     -33.2093      1.00000
     56     -33.2073      1.00000
     57     -33.1964      1.00000
     58     -33.1919      1.00000
     59     -33.1902      1.00000
     60     -33.1793      1.00000
     61     -33.1784      1.00000
     62     -33.1718      1.00000
     63     -33.1442      1.00000
     64     -33.1410      1.00000
     65     -33.1329      1.00000
     66     -33.1329      1.00000
     67     -33.1305      1.00000
     68     -33.1255      1.00000
     69     -33.1208      1.00000
     70     -33.1187      1.00000
     71     -33.1122      1.00000
     72     -33.1104      1.00000
     73     -33.1096      1.00000
     74     -33.1046      1.00000
     75     -33.1034      1.00000
     76     -33.1034      1.00000
     77     -33.0995      1.00000
     78     -33.0947      1.00000
     79     -33.0923      1.00000
     80     -33.0908      1.00000
     81     -33.0898      1.00000
     82     -33.0853      1.00000
     83     -33.0840      1.00000
     84     -33.0799      1.00000
     85     -33.0797      1.00000
     86     -33.0727      1.00000
     87     -33.0712      1.00000
     88     -33.0694      1.00000
     89     -33.0512      1.00000
     90     -33.0485      1.00000
     91     -33.0473      1.00000
     92     -33.0403      1.00000
     93     -33.0383      1.00000
     94     -33.0373      1.00000
     95     -33.0360      1.00000
     96     -33.0275      1.00000
     97     -33.0206      1.00000
     98     -33.0174      1.00000
     99     -33.0151      1.00000
    100     -33.0034      1.00000
    101     -33.0011      1.00000
    102     -32.9986      1.00000
    103     -32.9923      1.00000
    104     -32.9863      1.00000
    105     -32.9862      1.00000
    106     -32.9769      1.00000
    107     -32.9755      1.00000
    108     -32.9739      1.00000
    109     -32.9707      1.00000
    110     -32.9703      1.00000
    111     -32.9695      1.00000
    112     -32.9641      1.00000
    113     -32.9595      1.00000
    114     -32.9506      1.00000
    115     -32.9499      1.00000
    116     -32.9485      1.00000
    117     -32.9482      1.00000
    118     -32.9403      1.00000
    119     -32.9365      1.00000
    120     -32.9349      1.00000
    121     -32.9317      1.00000
    122     -32.9241      1.00000
    123     -32.9182      1.00000
    124     -32.9142      1.00000
    125     -32.9097      1.00000
    126     -32.9026      1.00000
    127     -32.8998      1.00000
    128     -32.8904      1.00000
    129     -32.8873      1.00000
    130     -32.8363      1.00000
    131     -32.8080      1.00000
    132     -32.8008      1.00000
    133     -32.7490      1.00000
    134     -32.7453      1.00000
    135     -32.6923      1.00000
    136     -32.6844      1.00000
    137     -32.6339      1.00000
    138     -32.6318      1.00000
    139     -32.6284      1.00000
    140     -32.6178      1.00000
    141     -17.4052      1.00000
    142     -17.1259      1.00000
    143     -17.0642      1.00000
    144     -17.0064      1.00000
    145     -16.8710      1.00000
    146     -16.8093      1.00000
    147     -16.7527      1.00000
    148     -16.7482      1.00000
    149     -16.6749      1.00000
    150     -16.6188      1.00000
    151     -16.6166      1.00000
    152     -16.5830      1.00000
    153     -16.5494      1.00000
    154     -16.4049      1.00000
    155     -16.3189      1.00000
    156     -16.3177      1.00000
    157     -16.2626      1.00000
    158     -16.2547      1.00000
    159     -16.1026      1.00000
    160     -16.0940      1.00000
    161     -16.0401      1.00000
    162     -16.0161      1.00000
    163     -16.0087      1.00000
    164     -15.9915      1.00000
    165     -15.9889      1.00000
    166     -15.9840      1.00000
    167     -15.9744      1.00000
    168     -15.9623      1.00000
    169     -15.9538      1.00000
    170     -15.9427      1.00000
    171     -15.9217      1.00000
    172     -15.9112      1.00000
    173     -15.9108      1.00000
    174     -15.9053      1.00000
    175     -15.8962      1.00000
    176     -15.8897      1.00000
    177     -15.8817      1.00000
    178     -15.8695      1.00000
    179     -15.8533      1.00000
    180     -15.8344      1.00000
    181     -15.8125      1.00000
    182     -15.7641      1.00000
    183     -15.7538      1.00000
    184     -15.7255      1.00000
    185     -15.6957      1.00000
    186     -15.6907      1.00000
    187     -15.6821      1.00000
    188     -15.6652      1.00000
    189     -15.6439      1.00000
    190     -15.6367      1.00000
    191     -15.6300      1.00000
    192     -15.6041      1.00000
    193     -15.5974      1.00000
    194     -15.5914      1.00000
    195     -15.5760      1.00000
    196     -15.5648      1.00000
    197     -15.5557      1.00000
    198     -15.5538      1.00000
    199     -15.5465      1.00000
    200     -15.5391      1.00000
    201     -15.5238      1.00000
    202     -15.5033      1.00000
    203     -15.4950      1.00000
    204     -15.4922      1.00000
    205     -15.4838      1.00000
    206     -15.4314      1.00000
    207     -15.4190      1.00000
    208     -15.3983      1.00000
    209     -15.3895      1.00000
    210     -15.3835      1.00000
    211     -15.1455      1.00000
    212     -15.0434      1.00000
    213      -3.0798      1.00000
    214      -3.0648      1.00000
    215      -3.0497      1.00000
    216      -3.0336      1.00000
    217      -3.0257      1.00000
    218      -3.0159      1.00000
    219      -3.0022      1.00000
    220      -2.9977      1.00000
    221      -2.9815      1.00000
    222      -2.9688      1.00000
    223      -2.9599      1.00000
    224      -2.9469      1.00000
    225      -2.9431      1.00000
    226      -2.9336      1.00000
    227      -2.9257      1.00000
    228      -2.9197      1.00000
    229      -2.8774      1.00000
    230      -2.8568      1.00000
    231      -2.8415      1.00000
    232      -2.8334      1.00000
    233      -2.7359      1.00000
    234      -2.7163      1.00000
    235      -2.6418      1.00000
    236      -2.6018      1.00000
    237      -2.5320      1.00000
    238      -2.4859      1.00000
    239      -2.4445      1.00000
    240      -2.4061      1.00000
    241      -2.3620      1.00000
    242      -2.3010      1.00000
    243      -2.2636      1.00000
    244      -2.2538      1.00000
    245      -2.2053      1.00000
    246      -2.0957      1.00000
    247      -2.0660      1.00000
    248      -2.0508      1.00000
    249      -2.0296      1.00000
    250      -2.0275      1.00000
    251      -1.9952      1.00000
    252      -1.9658      1.00000
    253      -1.9612      1.00000
    254      -1.9495      1.00000
    255      -1.9488      1.00000
    256      -1.9299      1.00000
    257      -1.9276      1.00000
    258      -1.9179      1.00000
    259      -1.9112      1.00000
    260      -1.9071      1.00000
    261      -1.8909      1.00000
    262      -1.8869      1.00000
    263      -1.8745      1.00000
    264      -1.8711      1.00000
    265      -1.8438      1.00000
    266      -1.8308      1.00000
    267      -1.8123      1.00000
    268      -1.8073      1.00000
    269      -1.8063      1.00000
    270      -1.7556      1.00000
    271      -1.7260      1.00000
    272      -1.6768      1.00000
    273      -1.6595      1.00000
    274      -1.6554      1.00000
    275      -1.6195      1.00000
    276      -1.5248      1.00000
    277      -1.5108      1.00000
    278      -1.4867      1.00000
    279      -1.4815      1.00000
    280      -1.4657      1.00000
    281      -1.4629      1.00000
    282      -1.4229      1.00000
    283      -1.4158      1.00000
    284      -1.3963      1.00000
    285      -1.3587      1.00000
    286      -1.3547      1.00000
    287      -1.3230      1.00000
    288      -1.3102      1.00000
    289      -1.2991      1.00000
    290      -1.2773      1.00000
    291      -1.2721      1.00000
    292      -1.2563      1.00000
    293      -1.2339      1.00000
    294      -1.2205      1.00000
    295      -1.2128      1.00000
    296      -1.2117      1.00000
    297      -1.1864      1.00000
    298      -1.1760      1.00000
    299      -1.1711      1.00000
    300      -1.1536      1.00000
    301      -1.1484      1.00000
    302      -1.1333      1.00000
    303      -1.1269      1.00000
    304      -1.1211      1.00000
    305      -1.1182      1.00000
    306      -1.1004      1.00000
    307      -1.0983      1.00000
    308      -1.0885      1.00000
    309      -1.0882      1.00000
    310      -1.0572      1.00000
    311      -1.0521      1.00000
    312      -1.0433      1.00000
    313      -1.0415      1.00000
    314      -1.0362      1.00000
    315      -1.0107      1.00000
    316      -1.0016      1.00000
    317      -1.0005      1.00000
    318      -0.9644      1.00000
    319      -0.9276      1.00000
    320      -0.8647      1.00000
    321      -0.8412      1.00000
    322      -0.8307      1.00000
    323      -0.8285      1.00000
    324      -0.7385      1.00000
    325      -0.7311      1.00000
    326      -0.7294      1.00000
    327      -0.5132      1.00000
    328      -0.5060      1.00000
    329      -0.4947      1.00000
    330      -0.3786      1.00000
    331      -0.2982      1.00000
    332      -0.2478      1.00000
    333      -0.2458      1.00000
    334      -0.2192      1.00000
    335      -0.1876      1.00000
    336      -0.1730      1.00000
    337      -0.1482      1.00000
    338      -0.1468      1.00000
    339      -0.1294      1.00000
    340      -0.1292      1.00000
    341      -0.1267      1.00000
    342      -0.1249      1.00000
    343      -0.1194      1.00000
    344      -0.1032      1.00000
    345      -0.0999      1.00000
    346      -0.0370      1.00000
    347      -0.0067      1.00000
    348       0.0042      1.00000
    349       0.0462      1.00000
    350       0.1195      1.00000
    351       0.2190      1.00000
    352       0.3066      1.00000
    353       0.3225      1.00000
    354       0.3760      1.00000
    355       0.3812      1.00000
    356       0.3923      1.00000
    357       0.4073      1.00000
    358       0.4188      1.00000
    359       0.4464      1.00000
    360       0.4478      1.00000
    361       0.4524      1.00000
    362       0.4609      1.00000
    363       0.4897      1.00000
    364       0.5154      1.00000
    365       0.5303      1.00000
    366       0.5386      1.00000
    367       0.5458      1.00000
    368       0.5683      1.00000
    369       0.6061      1.00000
    370       0.6442      1.00000
    371       0.6535      1.00000
    372       0.6827      1.00000
    373       0.6905      1.00000
    374       0.7397      1.00000
    375       0.7440      1.00000
    376       0.7876      1.00000
    377       0.8621      1.00000
    378       0.8650      1.00000
    379       0.9668      1.00000
    380       1.0115      1.00000
    381       1.0746      1.00000
    382       1.0875      1.00000
    383       1.0883      1.00000
    384       1.1189      1.00000
    385       1.1568      1.00000
    386       1.1703      1.00000
    387       1.1791      1.00000
    388       1.2187      1.00000
    389       1.2351      1.00000
    390       1.2567      1.00000
    391       1.2573      1.00000
    392       1.2652      1.00000
    393       1.2711      1.00000
    394       1.2814      1.00000
    395       1.2848      1.00000
    396       1.3007      1.00000
    397       1.3075      1.00000
    398       1.3238      1.00000
    399       1.3446      1.00000
    400       1.3707      1.00000
    401       1.3761      1.00000
    402       1.3768      1.00000
    403       1.4083      1.00000
    404       1.4177      1.00000
    405       1.4283      1.00000
    406       1.4434      1.00000
    407       1.4543      1.00000
    408       1.4569      1.00000
    409       1.4990      1.00000
    410       1.5213      1.00000
    411       1.5652      1.00000
    412       1.6381      1.00000
    413       1.6575      1.00000
    414       1.6728      1.00000
    415       1.7628      1.00000
    416       1.8397      1.00000
    417       1.8614      1.00000
    418       1.8687      1.00000
    419       1.8935      1.00000
    420       1.9068      1.00000
    421       1.9142      1.00000
    422       1.9470      1.00000
    423       2.0028      1.00000
    424       2.0125      1.00000
    425       2.0286      1.00000
    426       2.0329      1.00000
    427       2.0378      1.00000
    428       2.0470      1.00000
    429       5.9120      0.00000
    430       6.2825      0.00000
    431       6.3503      0.00000
    432       6.7167      0.00000
    433       6.8176      0.00000
    434       6.8448      0.00000
    435       6.8500      0.00000
    436       6.8877      0.00000
    437       6.9050      0.00000
    438       6.9085      0.00000
    439       6.9118      0.00000
    440       6.9254      0.00000
    441       7.0077      0.00000
    442       7.0079      0.00000
    443       7.0291      0.00000
    444       7.0314      0.00000
    445       7.0386      0.00000
    446       7.0507      0.00000
    447       7.0768      0.00000
    448       7.0898      0.00000
    449       7.1098      0.00000
    450       7.1160      0.00000
    451       7.1233      0.00000
    452       7.1323      0.00000
    453       7.1457      0.00000
    454       7.1543      0.00000
    455       7.1909      0.00000
    456       7.2048      0.00000
    457       7.2098      0.00000
    458       7.2198      0.00000
    459       7.2282      0.00000
    460       7.2574      0.00000
    461       7.2625      0.00000
    462       7.2717      0.00000
    463       7.2963      0.00000
    464       7.3203      0.00000
    465       7.3337      0.00000
    466       7.3393      0.00000
    467       7.3519      0.00000
    468       7.3814      0.00000
    469       7.3880      0.00000
    470       7.4268      0.00000
    471       7.4414      0.00000
    472       7.4423      0.00000
    473       7.4581      0.00000
    474       7.4601      0.00000
    475       7.4622      0.00000
    476       7.4634      0.00000
    477       7.4642      0.00000
    478       7.4809      0.00000
    479       7.4894      0.00000
    480       7.4979      0.00000
    481       7.5161      0.00000
    482       7.5289      0.00000
    483       7.5295      0.00000
    484       7.5301      0.00000
    485       7.5461      0.00000
    486       7.5720      0.00000
    487       7.6162      0.00000
    488       7.6321      0.00000
    489       7.6695      0.00000
    490       7.6818      0.00000
    491       7.7130      0.00000
    492       7.7312      0.00000
    493       7.7676      0.00000
    494       7.7704      0.00000
    495       7.7858      0.00000
    496       7.8136      0.00000
    497       7.8358      0.00000
    498       7.8727      0.00000
    499       7.8768      0.00000
    500       7.9039      0.00000
    501       7.9093      0.00000
    502       7.9470      0.00000
    503       7.9691      0.00000
    504       7.9805      0.00000
    505       7.9813      0.00000
    506       8.0454      0.00000
    507       8.0587      0.00000
    508       8.1546      0.00000
    509       8.1854      0.00000
    510       8.1901      0.00000
    511       8.2451      0.00000
    512       8.2589      0.00000
    513       8.3122      0.00000
    514       8.3534      0.00000
    515       8.3538      0.00000
    516       8.3608      0.00000
    517       8.3981      0.00000
    518       8.3982      0.00000
    519       8.4015      0.00000
    520       8.4150      0.00000
    521       8.4152      0.00000
    522       8.4351      0.00000
    523       8.4689      0.00000
    524       8.4866      0.00000
    525       8.5008      0.00000
    526       8.5312      0.00000
    527       8.5416      0.00000
    528       8.6098      0.00000
    529       8.6389      0.00000
    530       8.6403      0.00000
    531       8.6899      0.00000
    532       8.7391      0.00000
    533       8.7686      0.00000
    534       8.7720      0.00000
    535       8.8435      0.00000
    536       8.9132      0.00000
    537       9.0704      0.00000
    538       9.0830      0.00000
    539       9.1026      0.00000
    540       9.1311      0.00000
    541       9.1404      0.00000
    542       9.2031      0.00000
    543       9.2136      0.00000
    544       9.2557      0.00000
    545       9.2559      0.00000
    546       9.5826      0.00000
    547       9.6411      0.00000
    548       9.6880      0.00000
    549       9.7424      0.00000
    550       9.7439      0.00000
    551       9.7565      0.00000
    552       9.7610      0.00000
    553       9.8036      0.00000
    554       9.8252      0.00000
    555       9.8317      0.00000
    556       9.8355      0.00000
    557       9.8568      0.00000
    558       9.8942      0.00000
    559       9.9414      0.00000
    560       9.9843      0.00000
    561       9.9977      0.00000
    562      10.0323      0.00000
    563      10.0341      0.00000
    564      10.0532      0.00000
    565      10.0623      0.00000
    566      10.0689      0.00000
    567      10.1100      0.00000
    568      10.1396      0.00000
 Fermi energy:         2.3890772626

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5555      1.00000
      2     -58.5549      1.00000
      3     -58.5281      1.00000
      4     -58.5108      1.00000
      5     -58.5066      1.00000
      6     -58.5036      1.00000
      7     -58.4985      1.00000
      8     -58.4903      1.00000
      9     -58.4891      1.00000
     10     -58.4832      1.00000
     11     -58.4826      1.00000
     12     -58.4811      1.00000
     13     -58.4785      1.00000
     14     -58.4776      1.00000
     15     -58.4769      1.00000
     16     -58.4763      1.00000
     17     -58.4740      1.00000
     18     -58.4698      1.00000
     19     -58.4686      1.00000
     20     -58.4680      1.00000
     21     -58.4640      1.00000
     22     -58.4605      1.00000
     23     -58.4592      1.00000
     24     -58.4548      1.00000
     25     -58.4537      1.00000
     26     -58.4529      1.00000
     27     -58.4505      1.00000
     28     -58.4497      1.00000
     29     -58.4289      1.00000
     30     -58.4281      1.00000
     31     -58.2596      1.00000
     32     -58.1995      1.00000
     33     -58.1985      1.00000
     34     -58.0935      1.00000
     35     -58.0930      1.00000
     36     -33.3397      1.00000
     37     -33.3319      1.00000
     38     -33.3269      1.00000
     39     -33.3256      1.00000
     40     -33.3197      1.00000
     41     -33.3147      1.00000
     42     -33.3127      1.00000
     43     -33.2920      1.00000
     44     -33.2879      1.00000
     45     -33.2682      1.00000
     46     -33.2675      1.00000
     47     -33.2636      1.00000
     48     -33.2631      1.00000
     49     -33.2481      1.00000
     50     -33.2463      1.00000
     51     -33.2425      1.00000
     52     -33.2397      1.00000
     53     -33.2391      1.00000
     54     -33.2186      1.00000
     55     -33.2185      1.00000
     56     -33.2096      1.00000
     57     -33.2034      1.00000
     58     -33.2015      1.00000
     59     -33.1966      1.00000
     60     -33.1885      1.00000
     61     -33.1829      1.00000
     62     -33.1785      1.00000
     63     -33.1677      1.00000
     64     -33.1454      1.00000
     65     -33.1402      1.00000
     66     -33.1382      1.00000
     67     -33.1357      1.00000
     68     -33.1343      1.00000
     69     -33.1310      1.00000
     70     -33.1258      1.00000
     71     -33.1174      1.00000
     72     -33.1171      1.00000
     73     -33.1142      1.00000
     74     -33.1098      1.00000
     75     -33.1091      1.00000
     76     -33.1084      1.00000
     77     -33.1078      1.00000
     78     -33.1046      1.00000
     79     -33.0976      1.00000
     80     -33.0956      1.00000
     81     -33.0952      1.00000
     82     -33.0932      1.00000
     83     -33.0926      1.00000
     84     -33.0909      1.00000
     85     -33.0883      1.00000
     86     -33.0844      1.00000
     87     -33.0789      1.00000
     88     -33.0783      1.00000
     89     -33.0576      1.00000
     90     -33.0541      1.00000
     91     -33.0520      1.00000
     92     -33.0498      1.00000
     93     -33.0486      1.00000
     94     -33.0405      1.00000
     95     -33.0398      1.00000
     96     -33.0360      1.00000
     97     -33.0339      1.00000
     98     -33.0273      1.00000
     99     -33.0257      1.00000
    100     -33.0160      1.00000
    101     -33.0071      1.00000
    102     -33.0066      1.00000
    103     -32.9959      1.00000
    104     -32.9926      1.00000
    105     -32.9918      1.00000
    106     -32.9917      1.00000
    107     -32.9872      1.00000
    108     -32.9800      1.00000
    109     -32.9793      1.00000
    110     -32.9769      1.00000
    111     -32.9745      1.00000
    112     -32.9688      1.00000
    113     -32.9648      1.00000
    114     -32.9620      1.00000
    115     -32.9573      1.00000
    116     -32.9560      1.00000
    117     -32.9554      1.00000
    118     -32.9552      1.00000
    119     -32.9456      1.00000
    120     -32.9404      1.00000
    121     -32.9362      1.00000
    122     -32.9288      1.00000
    123     -32.9187      1.00000
    124     -32.9154      1.00000
    125     -32.9149      1.00000
    126     -32.9105      1.00000
    127     -32.9060      1.00000
    128     -32.9027      1.00000
    129     -32.8996      1.00000
    130     -32.8368      1.00000
    131     -32.8071      1.00000
    132     -32.8005      1.00000
    133     -32.7682      1.00000
    134     -32.7556      1.00000
    135     -32.7174      1.00000
    136     -32.7004      1.00000
    137     -32.6581      1.00000
    138     -32.6559      1.00000
    139     -32.6432      1.00000
    140     -32.6322      1.00000
    141     -17.2051      1.00000
    142     -16.8396      1.00000
    143     -16.8280      1.00000
    144     -16.7991      1.00000
    145     -16.7475      1.00000
    146     -16.6178      1.00000
    147     -16.5927      1.00000
    148     -16.5864      1.00000
    149     -16.5420      1.00000
    150     -16.5256      1.00000
    151     -16.4548      1.00000
    152     -16.3101      1.00000
    153     -16.3019      1.00000
    154     -16.2421      1.00000
    155     -16.1763      1.00000
    156     -16.0971      1.00000
    157     -16.0136      1.00000
    158     -16.0056      1.00000
    159     -15.9955      1.00000
    160     -15.9799      1.00000
    161     -15.9694      1.00000
    162     -15.9616      1.00000
    163     -15.9581      1.00000
    164     -15.9545      1.00000
    165     -15.9438      1.00000
    166     -15.9302      1.00000
    167     -15.9265      1.00000
    168     -15.9134      1.00000
    169     -15.9068      1.00000
    170     -15.9024      1.00000
    171     -15.8944      1.00000
    172     -15.8854      1.00000
    173     -15.8851      1.00000
    174     -15.8712      1.00000
    175     -15.8670      1.00000
    176     -15.8204      1.00000
    177     -15.8101      1.00000
    178     -15.7469      1.00000
    179     -15.7390      1.00000
    180     -15.7105      1.00000
    181     -15.6943      1.00000
    182     -15.6881      1.00000
    183     -15.6687      1.00000
    184     -15.6592      1.00000
    185     -15.6310      1.00000
    186     -15.6282      1.00000
    187     -15.6037      1.00000
    188     -15.5953      1.00000
    189     -15.5939      1.00000
    190     -15.5750      1.00000
    191     -15.5621      1.00000
    192     -15.5550      1.00000
    193     -15.5539      1.00000
    194     -15.5445      1.00000
    195     -15.5361      1.00000
    196     -15.5199      1.00000
    197     -15.5107      1.00000
    198     -15.4930      1.00000
    199     -15.4887      1.00000
    200     -15.4708      1.00000
    201     -15.4678      1.00000
    202     -15.4206      1.00000
    203     -15.4175      1.00000
    204     -15.3808      1.00000
    205     -15.3760      1.00000
    206     -15.3725      1.00000
    207     -15.0340      1.00000
    208     -15.0152      1.00000
    209     -14.7917      1.00000
    210     -14.6155      1.00000
    211     -14.6144      1.00000
    212     -14.4791      1.00000
    213      -3.0537      1.00000
    214      -3.0462      1.00000
    215      -3.0300      1.00000
    216      -3.0220      1.00000
    217      -3.0175      1.00000
    218      -3.0067      1.00000
    219      -2.9903      1.00000
    220      -2.9835      1.00000
    221      -2.9749      1.00000
    222      -2.9500      1.00000
    223      -2.9484      1.00000
    224      -2.9365      1.00000
    225      -2.9173      1.00000
    226      -2.9126      1.00000
    227      -2.8837      1.00000
    228      -2.8663      1.00000
    229      -2.8391      1.00000
    230      -2.8234      1.00000
    231      -2.8064      1.00000
    232      -2.7143      1.00000
    233      -2.7103      1.00000
    234      -2.5652      1.00000
    235      -2.5537      1.00000
    236      -2.4304      1.00000
    237      -2.3853      1.00000
    238      -2.3818      1.00000
    239      -2.3807      1.00000
    240      -2.3761      1.00000
    241      -2.2834      1.00000
    242      -2.2292      1.00000
    243      -2.2234      1.00000
    244      -2.2211      1.00000
    245      -2.0918      1.00000
    246      -2.0291      1.00000
    247      -1.9887      1.00000
    248      -1.9566      1.00000
    249      -1.9505      1.00000
    250      -1.9457      1.00000
    251      -1.9389      1.00000
    252      -1.9244      1.00000
    253      -1.9222      1.00000
    254      -1.9183      1.00000
    255      -1.9077      1.00000
    256      -1.9072      1.00000
    257      -1.8995      1.00000
    258      -1.8845      1.00000
    259      -1.8825      1.00000
    260      -1.8412      1.00000
    261      -1.8201      1.00000
    262      -1.8108      1.00000
    263      -1.8106      1.00000
    264      -1.7946      1.00000
    265      -1.7665      1.00000
    266      -1.7581      1.00000
    267      -1.7306      1.00000
    268      -1.6889      1.00000
    269      -1.6586      1.00000
    270      -1.6464      1.00000
    271      -1.6339      1.00000
    272      -1.6319      1.00000
    273      -1.6225      1.00000
    274      -1.5096      1.00000
    275      -1.4464      1.00000
    276      -1.4283      1.00000
    277      -1.3978      1.00000
    278      -1.3776      1.00000
    279      -1.3677      1.00000
    280      -1.3440      1.00000
    281      -1.3231      1.00000
    282      -1.3150      1.00000
    283      -1.2868      1.00000
    284      -1.2836      1.00000
    285      -1.2741      1.00000
    286      -1.2677      1.00000
    287      -1.2533      1.00000
    288      -1.2449      1.00000
    289      -1.2265      1.00000
    290      -1.2179      1.00000
    291      -1.2172      1.00000
    292      -1.2110      1.00000
    293      -1.1858      1.00000
    294      -1.1801      1.00000
    295      -1.1612      1.00000
    296      -1.1560      1.00000
    297      -1.1374      1.00000
    298      -1.1366      1.00000
    299      -1.1189      1.00000
    300      -1.1171      1.00000
    301      -1.0860      1.00000
    302      -1.0828      1.00000
    303      -1.0825      1.00000
    304      -1.0690      1.00000
    305      -1.0509      1.00000
    306      -1.0440      1.00000
    307      -1.0338      1.00000
    308      -1.0273      1.00000
    309      -1.0160      1.00000
    310      -1.0001      1.00000
    311      -0.9983      1.00000
    312      -0.9937      1.00000
    313      -0.9325      1.00000
    314      -0.9104      1.00000
    315      -0.9074      1.00000
    316      -0.8826      1.00000
    317      -0.8637      1.00000
    318      -0.8247      1.00000
    319      -0.8193      1.00000
    320      -0.7694      1.00000
    321      -0.7326      1.00000
    322      -0.6944      1.00000
    323      -0.5879      1.00000
    324      -0.5797      1.00000
    325      -0.5554      1.00000
    326      -0.3600      1.00000
    327      -0.2655      1.00000
    328      -0.2431      1.00000
    329      -0.2415      1.00000
    330      -0.2162      1.00000
    331      -0.2161      1.00000
    332      -0.1820      1.00000
    333      -0.1621      1.00000
    334      -0.1352      1.00000
    335      -0.1314      1.00000
    336      -0.1230      1.00000
    337      -0.1218      1.00000
    338      -0.1209      1.00000
    339      -0.1154      1.00000
    340      -0.0898      1.00000
    341      -0.0363      1.00000
    342      -0.0209      1.00000
    343       0.0232      1.00000
    344       0.0372      1.00000
    345       0.0973      1.00000
    346       0.1597      1.00000
    347       0.2119      1.00000
    348       0.3389      1.00000
    349       0.3862      1.00000
    350       0.3925      1.00000
    351       0.4278      1.00000
    352       0.4451      1.00000
    353       0.4463      1.00000
    354       0.4492      1.00000
    355       0.4501      1.00000
    356       0.4715      1.00000
    357       0.4829      1.00000
    358       0.4957      1.00000
    359       0.5378      1.00000
    360       0.5501      1.00000
    361       0.5578      1.00000
    362       0.5711      1.00000
    363       0.5895      1.00000
    364       0.6241      1.00000
    365       0.6707      1.00000
    366       0.6926      1.00000
    367       0.7155      1.00000
    368       0.7190      1.00000
    369       0.7882      1.00000
    370       0.7921      1.00000
    371       0.7999      1.00000
    372       0.8653      1.00000
    373       0.8666      1.00000
    374       0.9301      1.00000
    375       0.9711      1.00000
    376       1.0868      1.00000
    377       1.1026      1.00000
    378       1.1383      1.00000
    379       1.1671      1.00000
    380       1.1746      1.00000
    381       1.1810      1.00000
    382       1.2053      1.00000
    383       1.2363      1.00000
    384       1.2624      1.00000
    385       1.2656      1.00000
    386       1.2669      1.00000
    387       1.2674      1.00000
    388       1.2819      1.00000
    389       1.3002      1.00000
    390       1.3184      1.00000
    391       1.3254      1.00000
    392       1.3292      1.00000
    393       1.3315      1.00000
    394       1.3601      1.00000
    395       1.3730      1.00000
    396       1.3843      1.00000
    397       1.3922      1.00000
    398       1.4199      1.00000
    399       1.4530      1.00000
    400       1.4627      1.00000
    401       1.4790      1.00000
    402       1.5103      1.00000
    403       1.5503      1.00000
    404       1.5508      1.00000
    405       1.5805      1.00000
    406       1.5959      1.00000
    407       1.6302      1.00000
    408       1.6971      1.00000
    409       1.7035      1.00000
    410       1.7277      1.00000
    411       1.7757      1.00000
    412       1.8520      1.00000
    413       1.8637      1.00000
    414       1.9071      1.00000
    415       1.9130      1.00000
    416       1.9209      1.00000
    417       2.0007      1.00000
    418       2.0054      1.00000
    419       2.0180      1.00000
    420       2.0506      1.00000
    421       2.0921      1.00000
    422       2.1013      1.00000
    423       2.1254      1.00000
    424       2.1571      1.00000
    425       4.6836      0.00000
    426       4.7508      0.00000
    427       4.7539      0.00000
    428       4.7881      0.00000
    429       5.9106      0.00000
    430       6.2706      0.00000
    431       6.3713      0.00000
    432       6.7151      0.00000
    433       6.8123      0.00000
    434       6.8419      0.00000
    435       6.8565      0.00000
    436       6.8836      0.00000
    437       6.9063      0.00000
    438       6.9224      0.00000
    439       6.9238      0.00000
    440       6.9295      0.00000
    441       7.0003      0.00000
    442       7.0274      0.00000
    443       7.0280      0.00000
    444       7.0306      0.00000
    445       7.0394      0.00000
    446       7.0616      0.00000
    447       7.0845      0.00000
    448       7.0928      0.00000
    449       7.1211      0.00000
    450       7.1327      0.00000
    451       7.1344      0.00000
    452       7.1517      0.00000
    453       7.1530      0.00000
    454       7.1548      0.00000
    455       7.1918      0.00000
    456       7.2098      0.00000
    457       7.2218      0.00000
    458       7.2584      0.00000
    459       7.2639      0.00000
    460       7.2642      0.00000
    461       7.2826      0.00000
    462       7.2851      0.00000
    463       7.2900      0.00000
    464       7.3201      0.00000
    465       7.3380      0.00000
    466       7.3418      0.00000
    467       7.3494      0.00000
    468       7.3765      0.00000
    469       7.3948      0.00000
    470       7.4206      0.00000
    471       7.4433      0.00000
    472       7.4515      0.00000
    473       7.4602      0.00000
    474       7.4634      0.00000
    475       7.4657      0.00000
    476       7.4900      0.00000
    477       7.4987      0.00000
    478       7.5008      0.00000
    479       7.5078      0.00000
    480       7.5084      0.00000
    481       7.5145      0.00000
    482       7.5229      0.00000
    483       7.5407      0.00000
    484       7.5621      0.00000
    485       7.5740      0.00000
    486       7.5986      0.00000
    487       7.6605      0.00000
    488       7.6810      0.00000
    489       7.7063      0.00000
    490       7.7226      0.00000
    491       7.7659      0.00000
    492       7.7698      0.00000
    493       7.7699      0.00000
    494       7.7855      0.00000
    495       7.7882      0.00000
    496       7.8584      0.00000
    497       7.8854      0.00000
    498       7.8889      0.00000
    499       7.9072      0.00000
    500       7.9114      0.00000
    501       7.9220      0.00000
    502       7.9495      0.00000
    503       7.9983      0.00000
    504       8.0132      0.00000
    505       8.0573      0.00000
    506       8.0663      0.00000
    507       8.1594      0.00000
    508       8.1957      0.00000
    509       8.2050      0.00000
    510       8.2647      0.00000
    511       8.2689      0.00000
    512       8.3131      0.00000
    513       8.3257      0.00000
    514       8.3528      0.00000
    515       8.3599      0.00000
    516       8.3603      0.00000
    517       8.3962      0.00000
    518       8.4079      0.00000
    519       8.4103      0.00000
    520       8.4213      0.00000
    521       8.4227      0.00000
    522       8.4417      0.00000
    523       8.4706      0.00000
    524       8.4893      0.00000
    525       8.5025      0.00000
    526       8.5360      0.00000
    527       8.6132      0.00000
    528       8.6297      0.00000
    529       8.6655      0.00000
    530       8.6704      0.00000
    531       8.6937      0.00000
    532       8.7502      0.00000
    533       8.7738      0.00000
    534       8.7803      0.00000
    535       8.8520      0.00000
    536       8.9202      0.00000
    537       9.0697      0.00000
    538       9.0854      0.00000
    539       9.1179      0.00000
    540       9.1321      0.00000
    541       9.1403      0.00000
    542       9.2042      0.00000
    543       9.2255      0.00000
    544       9.2561      0.00000
    545       9.2915      0.00000
    546       9.5968      0.00000
    547       9.6410      0.00000
    548       9.7009      0.00000
    549       9.7464      0.00000
    550       9.7652      0.00000
    551       9.7668      0.00000
    552       9.7720      0.00000
    553       9.8180      0.00000
    554       9.8302      0.00000
    555       9.8345      0.00000
    556       9.8395      0.00000
    557       9.8566      0.00000
    558       9.8981      0.00000
    559       9.9589      0.00000
    560      10.0071      0.00000
    561      10.0085      0.00000
    562      10.0351      0.00000
    563      10.0432      0.00000
    564      10.0561      0.00000
    565      10.0675      0.00000
    566      10.0722      0.00000
    567      10.1127      0.00000
    568      10.1426      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
 -4.757 -19.260   0.013   0.012  -0.000  -0.016  -0.011   0.000
-19.260   7.217   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.166   0.012  -0.000   7.559  -0.009   0.000
  0.012   0.002   0.012 -23.229  -0.000  -0.009   7.602   0.000
 -0.000  -0.000  -0.000  -0.000 -23.239   0.000   0.000   7.609
 -0.016   0.002   7.559  -0.009   0.000   6.379   0.004  -0.000
 -0.011   0.002  -0.009   7.602   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.023  -0.013   0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.759 -19.258   0.015   0.012  -0.000  -0.017  -0.012   0.000
-19.258   7.215   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.165   0.012  -0.000   7.558  -0.009   0.000
  0.012   0.002   0.012 -23.228  -0.000  -0.009   7.601   0.000
 -0.000  -0.000  -0.000  -0.000 -23.238   0.000   0.000   7.608
 -0.017   0.002   7.558  -0.009   0.000   6.380   0.004  -0.000
 -0.012   0.002  -0.009   7.601   0.000   0.004   6.365  -0.000
  0.000  -0.000   0.000   0.000   7.608  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.023  -0.010  -0.021  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.030   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.025  -0.014   0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.530  -0.003  -0.000   0.000  -0.038  -0.002  -0.000  -0.002   0.189  -0.193  -0.000  -0.159   0.001  -0.115   0.118
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.015  -0.000   0.056  -0.000   0.003  -0.013
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.003   0.000  -0.000   0.050  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.003  -0.431   0.072   0.001   0.146  -0.002   0.270  -0.041
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.035   0.040  -0.001   0.275  -0.001   0.023  -0.023
  0.000  -0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.006   0.001  -0.001   0.317  -0.002   0.002  -0.001   0.000
 -0.000  -0.002   0.000   0.000   0.003   0.003   0.001  -0.006   2.828  -0.007   0.002   0.184   0.026  -1.676   0.004  -0.001
  0.015   0.189  -0.069  -0.005   0.000  -0.431  -0.035   0.001  -0.007   3.915  -0.231  -0.003  -0.513   0.004  -2.432   0.130
 -0.007  -0.193   0.015   0.015  -0.000   0.072   0.040  -0.001   0.002  -0.231   8.588   0.009   0.246  -0.002   0.129  -5.574
 -0.000  -0.000   0.000  -0.000   0.050   0.001  -0.001   0.317   0.184  -0.003   0.009   3.283   0.001  -0.114   0.002  -0.006
 -0.022  -0.159   0.032   0.056  -0.000   0.146   0.275  -0.002   0.026  -0.513   0.246   0.001   9.937  -0.018   0.325  -0.148
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.002  -1.676   0.004  -0.002  -0.114  -0.018   0.996  -0.003   0.001
 -0.013  -0.115   0.062   0.003  -0.000   0.270   0.023  -0.001   0.004  -2.432   0.129   0.002   0.325  -0.003   1.533  -0.079
  0.007   0.118  -0.012  -0.013   0.000  -0.041  -0.023   0.000  -0.001   0.130  -5.574  -0.006  -0.148   0.001  -0.079   3.663
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.115   0.002  -0.006  -2.084  -0.001   0.072  -0.001   0.004
  0.020   0.089  -0.026  -0.050   0.000  -0.092  -0.194   0.001  -0.018   0.325  -0.148  -0.001  -6.542   0.012  -0.215   0.094
 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   0.007  -0.000   0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.314   1.656  10.196
    2        2.226   6.314   1.656  10.196
    3        2.234   6.326   1.651  10.211
    4        2.229   6.319   1.617  10.165
    5        2.229   6.318   1.616  10.164
    6        2.234   6.326   1.651  10.211
    7        2.229   6.318   1.616  10.164
    8        2.229   6.319   1.617  10.165
    9        2.239   6.330   1.689  10.258
   10        2.239   6.330   1.689  10.258
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.621  10.170
   13        2.230   6.320   1.622  10.171
   14        2.229   6.318   1.620  10.167
   15        2.230   6.320   1.622  10.171
   16        2.230   6.319   1.621  10.170
   17        2.229   6.318   1.620  10.168
   18        2.230   6.319   1.624  10.173
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.620  10.174
   21        2.229   6.318   1.620  10.167
   22        2.229   6.318   1.620  10.167
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.624  10.173
   26        2.231   6.322   1.621  10.174
   27        2.234   6.323   1.632  10.189
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.629  10.184
   31        2.229   6.318   1.618  10.166
   32        2.229   6.318   1.618  10.166
   33        2.234   6.323   1.632  10.189
   34        2.229   6.319   1.618  10.166
   35        2.229   6.319   1.619  10.168
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.552   0.000   5.128
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.552   0.000   5.128
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.123
   48        1.576   3.540   0.000   5.116
   49        1.576   3.541   0.000   5.117
   50        1.576   3.552   0.000   5.128
   51        1.576   3.541   0.000   5.117
   52        1.576   3.540   0.000   5.116
   53        1.576   3.552   0.000   5.129
   54        1.601   3.291   0.000   4.892
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.556   0.000   5.134
   58        1.576   3.552   0.000   5.128
   59        1.576   3.551   0.000   5.128
   60        1.577   3.556   0.000   5.134
   61        1.576   3.551   0.000   5.128
   62        1.576   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.566   0.000   5.143
   67        1.576   3.548   0.000   5.123
   68        1.576   3.548   0.000   5.123
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.550   0.000   5.126
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.546   0.000   5.124
   82        1.576   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.130
   84        1.577   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.576   3.553   0.000   5.129
   87        1.578   3.546   0.000   5.124
   88        1.576   3.554   0.000   5.130
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.554   0.000   5.130
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.128
   98        1.576   3.554   0.000   5.130
   99        1.578   3.544   0.000   5.122
  100        1.578   3.544   0.000   5.122
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.125
  103        1.576   3.549   0.000   5.126
  104        1.576   3.552   0.000   5.128
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.744 475.652  57.036 724.432



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.728   0.000   0.741
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.023   0.000   0.024
  100        0.001   0.023   0.000   0.024
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.383  -0.234   3.207
 
    CHARGE:  cpu time    0.1211: real time    0.1214
    FORLOC:  cpu time    0.0347: real time    0.0348
    FORHF :  cpu time  113.4345: real time  115.2829
    FORNL :  cpu time    0.8491: real time    0.8896
    STRESS:  cpu time    2.5804: real time    2.6448
    FORCOR:  cpu time    0.3509: real time    0.3511
    FORHAR:  cpu time    0.0471: real time    0.0471
    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  -21676.20346-21533.57902-14641.26901    -4.50669     0.17642     1.43680
  Hartree  7183.76742  7205.15348 11739.63543    -2.67728     0.08835     0.78393
  E(xc)   -3309.34231 -3309.56210 -3308.28314    -0.00201     0.00020     0.00173
  Local     169.73008    44.04571-11311.91883     6.94668    -0.26158    -2.21781
  n-local -1025.58703 -1019.69776 -1022.19155    -0.02150     0.00649    -0.02641
  augment  2313.56790  2309.63780  2304.98539     0.00288     0.00163     0.01295
  Kinetic 15847.30450 15812.56179 15744.65239     0.28714    -0.00156     0.03124
  Fock    -2678.21897 -2678.79970 -2680.22283     0.02402    -0.02767    -0.03462
  -------------------------------------------------------------------------------------
  Total      -5.73864    -0.99656    -5.36893     0.05324    -0.01771    -0.01219
  in kB      -7.48829    -1.30040    -7.00585     0.06948    -0.02311    -0.01590
  external pressure =       -5.26 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
 -----------------------------------------------------------------------------------------------
   0.397E+00 0.105E+03 -.366E+02   -.401E+00 -.105E+03 0.370E+02   0.167E-02 -.122E+01 -.413E+00   0.961E-05 0.553E-02 -.623E-02
   -.433E+00 -.105E+03 -.367E+02   0.438E+00 0.105E+03 0.370E+02   -.176E-02 0.123E+01 -.415E+00   0.271E-03 -.614E-02 -.616E-02
   0.132E+03 0.414E+00 -.279E+02   -.132E+03 -.433E+00 0.276E+02   0.342E+00 0.464E-01 -.430E+00   0.684E-02 0.205E-03 -.147E-01
   0.208E+02 0.503E+02 -.982E+00   -.209E+02 -.501E+02 0.997E+00   -.143E+00 0.219E+00 0.637E-01   0.211E-02 0.441E-02 -.659E-02
   0.211E+02 -.506E+02 -.537E+00   -.212E+02 0.505E+02 0.570E+00   -.131E+00 -.209E+00 0.663E-01   0.246E-02 -.514E-02 -.626E-02
   -.132E+03 -.392E+00 -.279E+02   0.132E+03 0.413E+00 0.276E+02   -.342E+00 -.271E-01 -.429E+00   -.653E-02 -.339E-04 -.144E-01
   -.211E+02 0.508E+02 -.553E+00   0.212E+02 -.507E+02 0.587E+00   0.131E+00 0.209E+00 0.668E-01   -.248E-02 0.492E-02 -.628E-02
   -.207E+02 -.503E+02 -.101E+01   0.208E+02 0.502E+02 0.103E+01   0.143E+00 -.211E+00 0.660E-01   -.209E-02 -.507E-02 -.650E-02
   -.848E+00 -.200E+03 -.936E+02   0.824E+00 0.200E+03 0.952E+02   -.245E-01 -.903E+00 0.251E+01   0.112E-02 -.287E-02 -.741E-02
   0.763E+00 0.200E+03 -.937E+02   -.739E+00 -.200E+03 0.953E+02   0.235E-01 0.904E+00 0.250E+01   -.567E-03 0.267E-02 -.727E-02
   -.682E-01 -.179E-01 -.125E+02   0.680E-01 0.182E-01 0.133E+02   -.640E-03 -.526E-03 0.255E+00   0.191E-03 -.315E-03 -.217E-02
   0.470E+02 -.444E+02 -.493E+02   -.472E+02 0.442E+02 0.489E+02   -.225E+00 -.109E+00 -.401E+00   0.384E-02 0.312E-02 -.681E-02
   0.474E+02 0.436E+02 -.493E+02   -.477E+02 -.434E+02 0.489E+02   -.139E+00 0.630E-01 -.408E+00   0.261E-02 -.243E-02 -.756E-02
   0.111E+02 -.355E+00 -.184E+02   -.111E+02 0.350E+00 0.183E+02   -.852E-01 -.637E-02 -.119E+00   -.292E-02 0.892E-03 -.609E-02
   -.474E+02 -.437E+02 -.493E+02   0.476E+02 0.435E+02 0.489E+02   0.138E+00 -.635E-01 -.409E+00   -.255E-02 0.270E-02 -.757E-02
   -.469E+02 0.444E+02 -.493E+02   0.472E+02 -.442E+02 0.490E+02   0.224E+00 0.108E+00 -.402E+00   -.408E-02 -.270E-02 -.668E-02
   -.113E+02 0.291E+00 -.182E+02   0.112E+02 -.285E+00 0.181E+02   0.786E-01 0.824E-02 -.115E+00   0.276E-02 -.137E-02 -.612E-02
   0.294E+02 -.516E+02 0.599E+01   -.298E+02 0.512E+02 -.556E+01   -.508E+00 -.360E+00 0.202E+00   0.278E-02 -.417E-02 0.785E-02
   0.290E+02 0.520E+02 0.602E+01   -.294E+02 -.516E+02 -.558E+01   -.522E+00 0.367E+00 0.182E+00   0.297E-02 0.540E-02 0.810E-02
   0.581E+01 -.227E+00 0.121E+02   -.589E+01 0.236E+00 -.121E+02   -.107E+00 -.105E-01 0.573E-01   0.380E-03 -.665E-03 0.122E-01
   0.645E+00 -.209E+02 0.761E+01   -.658E+00 0.207E+02 -.747E+01   0.501E-02 -.191E+00 0.120E+00   0.766E-03 0.216E-02 0.430E-02
   -.595E+00 0.209E+02 0.759E+01   0.610E+00 -.206E+02 -.745E+01   -.127E-01 0.184E+00 0.122E+00   -.112E-02 -.163E-02 0.440E-02
   0.438E+00 -.128E+00 0.848E+01   -.442E+00 0.130E+00 -.847E+01   0.451E-01 -.137E-01 0.829E-01   -.663E-03 -.180E-03 0.816E-02
   -.290E+02 -.521E+02 0.603E+01   0.295E+02 0.517E+02 -.559E+01   0.519E+00 -.370E+00 0.183E+00   -.277E-02 -.514E-02 0.828E-02
   -.294E+02 0.517E+02 0.596E+01   0.298E+02 -.512E+02 -.554E+01   0.507E+00 0.357E+00 0.200E+00   -.267E-02 0.438E-02 0.801E-02
   -.576E+01 0.261E+00 0.120E+02   0.585E+01 -.275E+00 -.121E+02   0.123E+00 0.113E-01 0.590E-01   -.959E-03 0.385E-04 0.121E-01
   0.148E+03 -.140E+00 0.221E+03   -.148E+03 0.129E+00 -.220E+03   0.722E+00 -.625E-02 0.116E+01   0.631E-02 -.167E-03 0.133E-01
   0.351E+02 0.607E+02 0.274E+02   -.351E+02 -.607E+02 -.276E+02   -.498E-01 -.543E-01 -.166E+00   0.215E-02 0.397E-04 0.343E-02
   0.352E+02 -.606E+02 0.273E+02   -.353E+02 0.606E+02 -.275E+02   -.289E-01 0.457E-01 -.173E+00   0.141E-02 -.137E-02 0.243E-02
   0.262E-03 0.478E-01 0.475E+02   0.113E-02 -.496E-01 -.471E+02   0.497E-03 0.300E-03 0.677E+00   -.140E-03 0.362E-03 0.121E-01
   -.460E+00 0.223E+02 0.151E+02   0.454E+00 -.223E+02 -.152E+02   -.687E-02 0.474E-02 -.165E-01   -.117E-02 -.129E-02 0.307E-02
   0.648E+00 -.222E+02 0.151E+02   -.643E+00 0.223E+02 -.152E+02   0.755E-02 -.357E-02 -.166E-01   0.871E-03 0.859E-03 0.296E-02
   -.148E+03 0.128E+00 0.221E+03   0.148E+03 -.118E+00 -.220E+03   -.721E+00 0.697E-02 0.116E+01   -.600E-02 0.184E-03 0.130E-01
   -.353E+02 0.606E+02 0.273E+02   0.353E+02 -.606E+02 -.275E+02   0.295E-01 -.468E-01 -.173E+00   -.134E-02 0.107E-02 0.198E-02
   -.351E+02 -.608E+02 0.273E+02   0.351E+02 0.608E+02 -.276E+02   0.503E-01 0.543E-01 -.167E+00   -.202E-02 -.214E-04 0.344E-02
   -.286E-01 -.109E-01 -.111E+03   0.337E-01 0.164E-01 0.112E+03   -.471E-02 -.480E-02 -.816E+00   0.237E-03 0.163E-03 0.100E-02
   0.116E+01 0.365E+02 0.771E+02   -.127E+01 -.359E+02 -.838E+02   0.970E-01 -.553E+00 0.580E+01   -.109E-02 0.911E-02 -.724E-02
   -.125E+01 -.366E+02 0.772E+02   0.136E+01 0.359E+02 -.839E+02   -.102E+00 0.546E+00 0.580E+01   0.106E-02 -.900E-02 -.709E-02
   0.351E+02 0.942E+00 0.855E+02   -.343E+02 -.102E+01 -.940E+02   -.658E+00 0.650E-01 0.737E+01   0.239E-02 0.149E-03 -.601E-02
   0.409E+01 0.167E+02 0.861E+02   -.343E+01 -.166E+02 -.931E+02   -.568E+00 -.569E-01 0.612E+01   -.264E-02 0.147E-02 -.777E-02
   0.432E+01 -.165E+02 0.856E+02   -.366E+01 0.164E+02 -.926E+02   -.561E+00 0.109E+00 0.611E+01   -.320E-02 -.170E-02 -.775E-02
   -.351E+02 -.918E+00 0.855E+02   0.343E+02 0.991E+00 -.940E+02   0.658E+00 -.619E-01 0.736E+01   -.259E-02 0.186E-03 -.596E-02
   -.434E+01 0.167E+02 0.856E+02   0.368E+01 -.166E+02 -.926E+02   0.559E+00 -.999E-01 0.612E+01   0.331E-02 0.171E-02 -.767E-02
   -.409E+01 -.168E+02 0.861E+02   0.342E+01 0.167E+02 -.931E+02   0.568E+00 0.561E-01 0.613E+01   0.255E-02 -.181E-02 -.766E-02
   0.420E+00 -.309E+03 -.213E+03   -.502E+00 0.327E+03 0.229E+03   0.713E-01 -.155E+02 -.140E+02   -.944E-03 -.585E-02 -.426E-02
   -.438E+00 0.309E+03 -.213E+03   0.518E+00 -.327E+03 0.229E+03   -.711E-01 0.155E+02 -.140E+02   0.119E-02 0.595E-02 -.434E-02
   -.573E-02 0.376E-01 -.119E+03   0.468E-02 -.407E-01 0.126E+03   0.911E-03 0.302E-02 -.650E+01   -.751E-04 -.186E-03 -.307E-02
   0.617E+02 -.184E+02 -.106E+03   -.634E+02 0.173E+02 0.113E+03   0.153E+01 0.911E+00 -.607E+01   0.946E-02 -.332E-03 -.595E-02
   0.616E+02 0.177E+02 -.106E+03   -.634E+02 -.165E+02 0.113E+03   0.152E+01 -.103E+01 -.603E+01   0.123E-01 0.164E-02 -.641E-02
   0.548E+01 -.445E+00 -.100E+03   -.557E+01 0.468E+00 0.107E+03   0.975E-01 -.168E-01 -.596E+01   -.414E-04 0.613E-03 -.404E-02
   -.616E+02 -.178E+02 -.106E+03   0.634E+02 0.166E+02 0.113E+03   -.152E+01 0.102E+01 -.603E+01   -.125E-01 -.139E-02 -.641E-02
   -.617E+02 0.183E+02 -.106E+03   0.634E+02 -.172E+02 0.113E+03   -.153E+01 -.919E+00 -.607E+01   -.949E-02 0.458E-03 -.588E-02
   -.547E+01 0.342E+00 -.100E+03   0.556E+01 -.353E+00 0.107E+03   -.974E-01 0.707E-02 -.597E+01   0.129E-03 -.992E-03 -.400E-02
   -.541E-01 -.128E-01 0.150E+03   0.605E-01 0.152E-01 -.152E+03   -.537E-02 -.230E-02 0.166E+01   -.758E-04 0.178E-03 -.719E-03
   0.354E+00 0.474E+02 -.751E+02   -.373E+00 -.475E+02 0.822E+02   0.145E-01 0.396E-01 -.623E+01   0.718E-03 0.287E-02 -.293E-02
   -.399E+00 -.474E+02 -.751E+02   0.418E+00 0.475E+02 0.822E+02   -.133E-01 -.379E-01 -.623E+01   -.628E-03 -.292E-02 -.281E-02
   0.385E+02 0.342E+00 -.462E+02   -.374E+02 -.370E+00 0.500E+02   -.957E+00 0.266E-01 -.330E+01   0.737E-02 0.457E-04 0.345E-02
   0.148E+02 0.162E+02 -.931E+02   -.151E+02 -.161E+02 0.101E+03   0.285E+00 -.830E-01 -.648E+01   0.864E-04 0.103E-02 0.426E-02
   0.144E+02 -.166E+02 -.930E+02   -.146E+02 0.165E+02 0.100E+03   0.244E+00 0.286E-01 -.649E+01   -.204E-02 -.355E-03 0.390E-02
   -.386E+02 -.334E+00 -.462E+02   0.375E+02 0.363E+00 0.500E+02   0.955E+00 -.274E-01 -.331E+01   -.741E-02 0.291E-03 0.350E-02
   -.144E+02 0.166E+02 -.930E+02   0.146E+02 -.166E+02 0.100E+03   -.243E+00 -.279E-01 -.650E+01   0.196E-02 0.834E-04 0.383E-02
   -.147E+02 -.162E+02 -.931E+02   0.150E+02 0.161E+02 0.100E+03   -.284E+00 0.853E-01 -.648E+01   0.447E-04 -.112E-02 0.414E-02
   0.264E+03 0.360E+00 0.119E+03   -.282E+03 -.469E+00 -.131E+03   0.156E+02 0.935E-01 0.106E+02   0.419E-02 0.121E-02 -.195E-01
   0.300E+02 0.381E+02 0.102E+03   -.307E+02 -.376E+02 -.109E+03   0.559E+00 -.444E+00 0.663E+01   0.385E-02 0.362E-02 -.786E-03
   0.298E+02 -.396E+02 0.101E+03   -.304E+02 0.393E+02 -.109E+03   0.544E+00 0.297E+00 0.662E+01   0.190E-02 0.147E-03 -.238E-02
   -.353E-01 0.159E-01 0.758E+02   0.401E-01 -.179E-01 -.795E+02   -.382E-02 0.166E-02 0.317E+01   -.687E-04 0.166E-03 0.477E-03
   -.223E+00 0.250E+02 0.102E+03   0.225E+00 -.258E+02 -.109E+03   0.486E-02 0.640E+00 0.639E+01   -.595E-04 0.100E-01 0.121E-02
   0.311E+00 -.250E+02 0.102E+03   -.317E+00 0.258E+02 -.109E+03   -.102E-02 -.637E+00 0.639E+01   0.326E-04 -.102E-01 0.121E-02
   -.264E+03 -.384E+00 0.119E+03   0.282E+03 0.490E+00 -.131E+03   -.156E+02 -.921E-01 0.106E+02   -.421E-02 -.522E-03 -.194E-01
   -.298E+02 0.397E+02 0.102E+03   0.304E+02 -.393E+02 -.109E+03   -.548E+00 -.296E+00 0.662E+01   -.168E-02 -.231E-03 -.246E-02
   -.301E+02 -.380E+02 0.102E+03   0.308E+02 0.375E+02 -.109E+03   -.561E+00 0.445E+00 0.664E+01   -.399E-02 -.367E-02 -.754E-03
   0.323E+02 -.367E+02 0.145E+03   -.322E+02 0.367E+02 -.153E+03   -.440E-01 0.585E-02 0.627E+01   -.373E-02 -.697E-02 0.882E-02
   0.320E+02 0.375E+02 0.145E+03   -.319E+02 -.376E+02 -.153E+03   -.782E-01 0.470E-01 0.627E+01   -.318E-02 0.762E-02 0.103E-01
   0.664E+01 -.145E+00 0.109E+03   -.645E+01 0.134E+00 -.116E+03   -.155E+00 0.176E-01 0.623E+01   0.147E-02 -.444E-03 0.254E-02
   -.357E-01 -.781E+01 0.112E+03   0.413E-01 0.769E+01 -.119E+03   -.456E-02 0.938E-01 0.635E+01   0.682E-03 0.409E-02 0.527E-02
   0.332E-01 0.778E+01 0.112E+03   -.350E-01 -.766E+01 -.119E+03   0.978E-03 -.975E-01 0.635E+01   -.774E-03 -.393E-02 0.525E-02
   0.130E+00 -.508E-01 0.106E+03   -.138E+00 0.547E-01 -.113E+03   0.877E-02 -.452E-02 0.623E+01   -.284E-03 -.459E-04 0.121E-02
   -.320E+02 -.376E+02 0.145E+03   0.319E+02 0.376E+02 -.153E+03   0.787E-01 -.472E-01 0.626E+01   0.343E-02 -.749E-02 0.103E-01
   -.323E+02 0.368E+02 0.145E+03   0.322E+02 -.368E+02 -.153E+03   0.453E-01 0.136E-02 0.627E+01   0.373E-02 0.713E-02 0.871E-02
   -.662E+01 0.209E+00 0.109E+03   0.643E+01 -.202E+00 -.116E+03   0.161E+00 -.138E-01 0.623E+01   -.119E-02 0.192E-03 0.267E-02
   0.232E+02 0.156E+00 -.110E+03   -.234E+02 -.152E+00 0.119E+03   0.206E+00 -.868E-02 -.842E+01   -.455E-03 0.413E-03 0.397E-02
   0.668E+01 0.131E+02 -.847E+02   -.649E+01 -.123E+02 0.913E+02   -.157E+00 -.668E+00 -.578E+01   0.278E-02 -.618E-02 0.913E-02
   0.655E+01 -.136E+02 -.848E+02   -.634E+01 0.129E+02 0.915E+02   -.179E+00 0.643E+00 -.580E+01   0.328E-02 0.460E-02 0.100E-01
   -.204E-01 0.120E+00 -.109E+03   0.229E-01 -.132E+00 0.118E+03   -.223E-02 0.106E-01 -.764E+01   -.725E-04 0.146E-03 0.301E-02
   -.145E+00 0.641E+01 -.915E+02   0.168E+00 -.604E+01 0.985E+02   -.238E-01 -.340E+00 -.606E+01   -.160E-04 0.203E-02 0.609E-02
   0.415E+00 -.612E+01 -.916E+02   -.458E+00 0.572E+01 0.985E+02   0.427E-01 0.369E+00 -.606E+01   -.614E-03 -.199E-02 0.607E-02
   -.232E+02 -.865E-01 -.110E+03   0.234E+02 0.773E-01 0.119E+03   -.205E+00 0.129E-01 -.842E+01   0.601E-03 -.136E-03 0.417E-02
   -.652E+01 0.137E+02 -.848E+02   0.630E+01 -.130E+02 0.914E+02   0.187E+00 -.646E+00 -.580E+01   -.302E-02 -.449E-02 0.101E-01
   -.663E+01 -.132E+02 -.846E+02   0.644E+01 0.124E+02 0.912E+02   0.165E+00 0.671E+00 -.577E+01   -.221E-02 0.593E-02 0.904E-02
   0.446E+02 -.421E+02 -.135E+03   -.460E+02 0.421E+02 0.142E+03   0.121E+01 -.227E-01 -.625E+01   0.211E-02 0.469E-02 0.122E-02
   0.434E+02 0.414E+02 -.135E+03   -.446E+02 -.413E+02 0.142E+03   0.105E+01 -.344E-01 -.622E+01   0.225E-02 -.483E-02 -.164E-02
   0.898E+01 0.419E+00 -.110E+03   -.961E+01 -.453E+00 0.118E+03   0.536E+00 0.279E-01 -.660E+01   -.484E-02 0.306E-04 0.295E-02
   0.129E+01 -.716E+01 -.119E+03   -.140E+01 0.681E+01 0.128E+03   0.862E-01 0.294E+00 -.722E+01   0.329E-03 0.792E-02 -.457E-02
   -.122E+01 0.713E+01 -.119E+03   0.132E+01 -.677E+01 0.128E+03   -.830E-01 -.297E+00 -.722E+01   -.400E-03 -.776E-02 -.471E-02
   0.228E+00 -.418E-01 -.108E+03   -.245E+00 0.454E-01 0.116E+03   0.154E-01 -.330E-02 -.658E+01   -.338E-03 -.128E-03 0.900E-04
   -.433E+02 -.414E+02 -.135E+03   0.446E+02 0.414E+02 0.142E+03   -.105E+01 0.336E-01 -.622E+01   -.199E-02 0.503E-02 -.193E-02
   -.446E+02 0.421E+02 -.135E+03   0.460E+02 -.421E+02 0.142E+03   -.121E+01 0.240E-01 -.624E+01   -.207E-02 -.464E-02 0.113E-02
   -.894E+01 -.417E+00 -.110E+03   0.956E+01 0.449E+00 0.118E+03   -.526E+00 -.257E-01 -.659E+01   0.510E-02 -.393E-03 0.316E-02
   -.366E+00 -.411E+02 0.583E+02   0.380E+00 0.424E+02 -.618E+02   -.659E-02 -.113E+01 0.303E+01   -.349E-03 -.268E-02 0.400E-02
   0.335E+00 0.411E+02 0.584E+02   -.349E+00 -.424E+02 -.619E+02   0.655E-02 0.113E+01 0.303E+01   0.475E-03 0.275E-02 0.429E-02
   -.326E+00 0.118E-01 0.104E+03   0.355E+00 -.140E-01 -.111E+03   -.239E-01 0.227E-02 0.636E+01   -.845E-04 -.672E-04 0.112E-02
   0.216E+02 -.198E+02 0.108E+03   -.223E+02 0.205E+02 -.116E+03   0.689E+00 -.541E+00 0.739E+01   -.149E-02 -.364E-03 0.219E-02
   0.219E+02 0.198E+02 0.108E+03   -.227E+02 -.205E+02 -.116E+03   0.724E+00 0.544E+00 0.737E+01   -.839E-03 0.321E-03 0.361E-02
   0.693E+01 -.218E+00 0.103E+03   -.711E+01 0.248E+00 -.111E+03   0.160E+00 -.304E-01 0.649E+01   0.312E-02 0.348E-03 0.527E-02
   -.218E+02 -.199E+02 0.108E+03   0.226E+02 0.206E+02 -.116E+03   -.716E+00 -.550E+00 0.737E+01   0.866E-03 -.393E-05 0.373E-02
   -.215E+02 0.198E+02 0.108E+03   0.223E+02 -.205E+02 -.116E+03   -.686E+00 0.535E+00 0.739E+01   0.141E-02 0.327E-03 0.215E-02
   -.769E+01 0.144E+00 0.103E+03   0.797E+01 -.167E+00 -.110E+03   -.241E+00 0.248E-01 0.647E+01   -.343E-02 -.579E-03 0.576E-02
 -----------------------------------------------------------------------------------------------
   0.488E-01 -.259E-01 0.139E+02   0.260E-12 0.121E-12 -.909E-12   0.116E-01 0.225E-01 -.245E+01   0.133E-03 -.428E-03 0.225E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00096      5.64370      2.39085         0.000466     -0.023339     -0.011750
     -0.00083      9.45134      2.39094        -0.002647      0.022711     -0.011811
      3.83000      1.89008      2.33984         0.016031     -0.004127      0.039022
      3.76945      5.67021      2.39857         0.015252     -0.036387      0.027574
      3.76767      9.42865      2.39883         0.021835      0.049071      0.022867
      7.49160      1.88395      2.33991        -0.019809      0.015465      0.040004
      7.55368      5.66685      2.39879        -0.020358     -0.056041      0.023838
      7.55190      9.42528      2.39858        -0.015171      0.041388      0.030301
     -0.00349     -0.08053      0.12142         0.000549      0.023859     -0.003066
      0.00316      3.85466      0.12088         0.001375     -0.026871     -0.000992
     -0.00006      7.54770     -0.01515        -0.000083     -0.000523      0.036172
      3.75470     -0.00990     -0.02123         0.005885     -0.012007      0.002571
      3.75993      3.78432     -0.02145         0.017867      0.009254      0.001936
      3.77256      7.54823     -0.00476         0.029577     -0.005980     -0.011563
      7.56137     -0.01046     -0.02141        -0.018499     -0.009331      0.000876
      7.56657      3.78366     -0.02138        -0.005403      0.013190      0.002520
      7.54889      7.54703     -0.00426        -0.031291      0.008799     -0.013540
      1.84934     -0.02650      7.20149         0.016840     -0.031172     -0.004759
      1.85217      3.80217      7.20046        -0.001654      0.016925     -0.002541
      1.88569      7.54752      7.18463        -0.019155      0.002314     -0.014918
      5.66011     -0.01576      7.20452        -0.012272     -0.020406      0.005059
      5.66106      3.78913      7.20449         0.010907      0.019096      0.006936
      5.66207      7.54720      7.18910         0.007523     -0.002335     -0.014737
      9.46915     -0.02871      7.20068        -0.001595     -0.013121     -0.003177
      9.47195      3.80040      7.20122        -0.018958      0.029260     -0.003297
      9.43675      7.54785      7.18452         0.021474     -0.007238     -0.013975
      1.98110      1.88683      4.85840        -0.057844     -0.001799      0.008817
      1.88606      5.66313      4.78127        -0.001728     -0.025477      0.006151
      1.88479      9.43208      4.78208         0.003153      0.037713      0.007088
      5.66069      1.88693      4.84314         0.000838     -0.001224     -0.008194
      5.66107      5.65996      4.79130         0.003732      0.003486     -0.000709
      5.66028      9.43526      4.79139        -0.003749     -0.002850     -0.000364
      9.34043      1.88678      4.85854         0.054890      0.003567      0.009500
      9.43660      5.66308      4.78187        -0.002927     -0.035140      0.011057
      9.43533      9.43216      4.78116         0.001387      0.023001      0.006288
      0.00007      1.88701      0.16859        -0.000226     -0.000011     -0.034825
     -0.00278      5.71092      0.37290         0.001540      0.004951     -0.029501
      0.00282      9.38439      0.37310        -0.001918     -0.004738     -0.030517
      3.81447      1.88829      0.38974        -0.010206     -0.002928     -0.005426
      3.79233      5.66185      0.42150         0.011158      0.011875      0.014168
      3.78963      9.43480      0.41978         0.012336      0.000502      0.029310
      7.50693      1.88559      0.38976         0.010130      0.003012     -0.005999
      7.53179      5.66054      0.41971        -0.012479     -0.001521      0.030374
      7.52907      9.43341      0.42149        -0.011269     -0.010671      0.015059
     -0.00671     -0.07501      1.91597         0.000339      0.003052     -0.031868
      0.00653      3.84867      1.91570        -0.001278      0.000561     -0.033814
     -0.00004      7.54758      1.95151        -0.000176      0.000073      0.033842
      3.69956      0.01793      1.99184        -0.020718     -0.048065      0.002566
      3.70203      3.75922      1.99206        -0.029184      0.028628      0.013336
      3.77171      7.54908      1.98706         0.016464      0.003853      0.007634
      7.61937      0.01465      1.99206         0.029243     -0.028964      0.014049
      7.62185      3.75595      1.99179         0.020419      0.047953      0.002861
      7.54968      7.54622      1.98698        -0.016646     -0.003534      0.008635
     -0.00007      1.88693      4.61556         0.000182     -0.000142      0.036619
      0.00088      5.65746      4.38717        -0.002538     -0.004130     -0.004275
     -0.00092      9.43766      4.38727         0.003193      0.004462     -0.004892
      3.79606      1.88664      4.37079        -0.009705      0.001753      0.003483
      3.78165      5.66941      4.37773         0.013004      0.007382      0.000239
      3.77959      9.42855      4.37787         0.018134     -0.015628     -0.008626
      7.52531      1.88720      4.37077         0.011288     -0.001961      0.003827
      7.54179      5.66672      4.37784        -0.017712      0.015489     -0.009084
      7.53976      9.42582      4.37773        -0.014351     -0.007187      0.000054
      1.87712      1.88586      2.77354        -0.007299      0.000966      0.046500
      1.89630      5.68014      2.81712        -0.014646      0.000235     -0.012583
      1.89391      9.42155      2.81718        -0.004974     -0.018061     -0.013399
      5.66071      1.88693      2.80375         0.000298     -0.000046     -0.043535
      5.66145      5.62971      2.80247         0.006859     -0.023576     -0.018373
      5.65999      9.46557      2.80248        -0.007062      0.023528     -0.018385
      9.44426      1.88798      2.77361         0.008375     -0.001366      0.045959
      9.42750      5.67370      2.81714         0.003877      0.018185     -0.013660
      9.42506      9.41506      2.81717         0.015303     -0.000302     -0.012990
      1.92053     -0.00488      5.19202         0.032018     -0.005621     -0.006052
      1.92324      3.77998      5.19111         0.030134     -0.002884     -0.008774
      1.89569      7.54768      5.20765         0.010056      0.008697     -0.005209
      5.66081     -0.00151      5.21234         0.001040     -0.004400      0.007008
      5.66061      3.77532      5.21234        -0.001545      0.003991      0.006825
      5.66081      7.54758      5.20613         0.001580     -0.001434     -0.004528
      9.39814     -0.00628      5.19121        -0.030232      0.003518     -0.009158
      9.40085      3.77875      5.19209        -0.032132      0.004768     -0.006981
      9.42574      7.54761      5.20764        -0.009670     -0.009292     -0.006345
      1.88828      1.88783      6.76254         0.018380     -0.006431      0.055327
      1.88180      5.66027      6.77914         0.006454     -0.002020     -0.020816
      1.88096      9.43526      6.78008         0.002190      0.011425     -0.026850
      5.66071      1.88689      6.77889        -0.000291     -0.000022      0.024879
      5.66201      5.66063      6.78047        -0.004815     -0.019805     -0.017623
      5.65952      9.43458      6.78047         0.005535      0.018456     -0.017783
      9.43307      1.88593      6.76258        -0.018671      0.005775      0.054165
      9.44040      5.66017      6.78010        -0.002059     -0.014497     -0.028159
      9.43957      9.43488      6.77922        -0.006535      0.004395     -0.020841
      1.88521     -0.04172      9.16679        -0.014335     -0.018078     -0.022344
      1.88817      3.81917      9.16619        -0.023874      0.015566     -0.022576
      1.90045      7.54620      9.15620        -0.021509     -0.001875      0.003491
      5.66009     -0.02497      9.17380        -0.012317     -0.005988     -0.008227
      5.66131      3.79880      9.17375         0.011341      0.005540     -0.008449
      5.66092      7.54762      9.16557         0.000262     -0.000380     -0.005418
      9.43324     -0.04533      9.16642         0.023653     -0.015937     -0.022889
      9.43604      3.81560      9.16662         0.015228      0.018277     -0.022618
      9.42090      7.54910      9.15610         0.023019      0.002131      0.005028
     -0.00167      0.02329      7.55822         0.007010      0.011290      0.016828
      0.00154      3.75057      7.55819        -0.007010     -0.011799      0.016517
     -0.00005      7.54763      7.57330         0.002060      0.000310      0.005379
      3.76944      0.01085      7.60314         0.016234      0.012896      0.000168
      3.77144      3.76376      7.60377         0.016356     -0.012079     -0.015280
      3.77713      7.54846      7.59598         0.006648     -0.004902     -0.009587
      7.54998      0.01004      7.60391        -0.016789      0.011657     -0.015375
      7.55189      3.76306      7.60300        -0.016692     -0.013489      0.000391
      7.54459      7.54679      7.59584        -0.006920      0.004875     -0.010066
 -----------------------------------------------------------------------------------
    total drift:                                0.009138      0.007368     -0.189038


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01077849 eV

  energy  without entropy=    -1173.01077849  energy(sigma->0) =    -1173.01077849
 
 d Force = 0.5866922E-02[ 0.240E-02, 0.934E-02]  d Energy = 0.5814956E-02 0.520E-04
 d Force =-0.4378653E+01[-0.446E+01,-0.430E+01]  d Ewald  =-0.4378676E+01 0.227E-04


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


    POTLOK:  cpu time    2.7837: real time    2.7845


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.005815  1 .order   -0.005867   -0.009337   -0.002397
  (g-gl).g = 0.450E-02      g.g   = 0.665E-02  gl.gl    = 0.127E-01
 g(Force)  = 0.665E-02   g(Stress)= 0.000E+00 ortho     =-0.589E-03
 gamma     =   0.35488
 trial     =   1.44955
 opt step  =   1.98301  (harmonic =   1.95022) maximal distance =0.00767010
 next E    = -1173.011217   (d E  =  -0.00625)


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


    WAVPRE:  cpu time    0.0371: real time    0.0484
    FEWALD:  cpu time    0.0035: real time    0.0035

 real space projection operators:
  total allocation   :      26261.06 KBytes
  max/ min on nodes  :       2195.39       2174.73

    ORTHCH:  cpu time    0.3558: real time    0.3564
     LOOP+:  cpu time  496.4176: real time  502.8178


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


    POTLOK:  cpu time    0.3202: real time    0.3214
    SETDIJ:  cpu time    2.4492: real time    2.4525
     EDDAV:  cpu time   58.9733: real time   59.5142
       DOS:  cpu time    0.0014: real time    0.0017
    CHARGE:  cpu time    0.1239: real time    0.1258
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   61.8698: real time   62.4174

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.3942715E-02  (-0.2223906E-01)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9572902 magnetization       0.8745076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.87705115
  -Hartree energ DENC   =    -26130.14995014
  -exchange      EXHF   =      2657.74507878
  -V(xc)+E(xc)   XCENC  =      3212.54521923
  PAW double counting   =    103455.79086594  -102503.67421932
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.20390308
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00683686 eV

  energy without entropy =    -1173.00683686  energy(sigma->0) =    -1173.00683686
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3240
    SETDIJ:  cpu time    2.4254: real time    2.4445
     EDDAV:  cpu time   58.1505: real time   58.7269
       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   61.0189: real time   61.6165

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) :-0.4133007E-02  (-0.1865164E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9573807 magnetization       0.8745819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.87705115
  -Hartree energ DENC   =    -26130.10962598
  -exchange      EXHF   =      2657.74856297
  -V(xc)+E(xc)   XCENC  =      3212.54559385
  PAW double counting   =    103456.14255300  -102504.02821907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24990636
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01096987 eV

  energy without entropy =    -1173.01096987  energy(sigma->0) =    -1173.01096987
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3199
    SETDIJ:  cpu time    2.4540: real time    2.4557
     EDDAV:  cpu time   58.8489: real time   59.6741
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1195: real time    0.1211
    MIXING:  cpu time    0.0019: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time   61.7447: real time   62.5737

 eigenvalue-minimisations  :  3088
 total energy-change (2. order) :-0.2408277E-03  (-0.1917956E-03)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9570269 magnetization       0.8744641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.87705115
  -Hartree energ DENC   =    -26130.10989552
  -exchange      EXHF   =      2657.74816608
  -V(xc)+E(xc)   XCENC  =      3212.54582130
  PAW double counting   =    103456.46772655  -102504.35358226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24951858
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01121070 eV

  energy without entropy =    -1173.01121070  energy(sigma->0) =    -1173.01121070
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3263
    SETDIJ:  cpu time    2.4418: real time    2.4515
     EDDAV:  cpu time   59.3913: real time   60.1082
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1227
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   62.2814: real time   63.0118

 eigenvalue-minimisations  :  2608
 total energy-change (2. order) : 0.1295078E-04  (-0.1588040E-04)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9568557 magnetization       0.8743284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.87705115
  -Hartree energ DENC   =    -26130.11339244
  -exchange      EXHF   =      2657.74894853
  -V(xc)+E(xc)   XCENC  =      3212.54582930
  PAW double counting   =    103456.67984280  -102504.56370364
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24879401
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01119775 eV

  energy without entropy =    -1173.01119775  energy(sigma->0) =    -1173.01119775
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     23(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3224: real time    0.3240
    SETDIJ:  cpu time    2.4409: real time    2.4418
     EDDAV:  cpu time   56.8181: real time   58.3127
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.5823: real time   61.0794

 eigenvalue-minimisations  :  2064
 total energy-change (2. order) : 0.4621281E-05  (-0.2786815E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9568557 magnetization       0.8743284

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.87705115
  -Hartree energ DENC   =    -26130.11588121
  -exchange      EXHF   =      2657.74920196
  -V(xc)+E(xc)   XCENC  =      3212.54589226
  PAW double counting   =    103456.80026427  -102504.68167306
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24906907
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01119313 eV

  energy without entropy =    -1173.01119313  energy(sigma->0) =    -1173.01119313
  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 -72.2220       2 -72.2221       3 -72.4274       4 -72.5308       5 -72.5347
       6 -72.4276       7 -72.5351       8 -72.5311       9 -72.0766      10 -72.0765
      11 -72.2850      12 -72.5154      13 -72.5133      14 -72.5197      15 -72.5130
      16 -72.5154      17 -72.5198      18 -72.5023      19 -72.5023      20 -72.5018
      21 -72.5247      22 -72.5251      23 -72.5009      24 -72.5024      25 -72.5019
      26 -72.5010      27 -72.5459      28 -72.5055      29 -72.5065      30 -72.5631
      31 -72.5157      32 -72.5154      33 -72.5461      34 -72.5065      35 -72.5053
      36 -65.0193      37 -64.1911      38 -64.1905      39 -64.2545      40 -64.2114
      41 -64.2142      42 -64.2547      43 -64.2144      44 -64.2115      45 -63.8899
      46 -63.8886      47 -63.8066      48 -64.2496      49 -64.2570      50 -64.2385
      51 -64.2571      52 -64.2496      53 -64.2409      54 -65.1655      55 -64.1388
      56 -64.1387      57 -64.3511      58 -64.1777      59 -64.1773      60 -64.3508
      61 -64.1775      62 -64.1774      63 -65.0920      64 -64.1888      65 -64.1894
      66 -64.3598      67 -64.1805      68 -64.1801      69 -65.0923      70 -64.1896
      71 -64.1888      72 -64.1712      73 -64.1746      74 -64.1764      75 -64.2000
      76 -64.2007      77 -64.1809      78 -64.1751      79 -64.1719      80 -64.1757
      81 -64.3762      82 -64.2318      83 -64.2259      84 -64.2807      85 -64.2196
      86 -64.2182      87 -64.3758      88 -64.2246      89 -64.2330      90 -64.1655
      91 -64.1628      92 -64.1737      93 -64.1504      94 -64.1505      95 -64.1720
      96 -64.1628      97 -64.1653      98 -64.1738      99 -64.1119     100 -64.1118
     101 -64.1490     102 -64.1838     103 -64.1907     104 -64.1759     105 -64.1896
     106 -64.1833     107 -64.1791
 
 
 
 E-fermi :   2.3905     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3904798994

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5324      1.00000
      2     -58.5094      1.00000
      3     -58.5047      1.00000
      4     -58.5027      1.00000
      5     -58.4990      1.00000
      6     -58.4979      1.00000
      7     -58.4960      1.00000
      8     -58.4922      1.00000
      9     -58.4908      1.00000
     10     -58.4825      1.00000
     11     -58.4809      1.00000
     12     -58.4803      1.00000
     13     -58.4777      1.00000
     14     -58.4764      1.00000
     15     -58.4754      1.00000
     16     -58.4752      1.00000
     17     -58.4734      1.00000
     18     -58.4687      1.00000
     19     -58.4684      1.00000
     20     -58.4676      1.00000
     21     -58.4645      1.00000
     22     -58.4586      1.00000
     23     -58.4572      1.00000
     24     -58.4537      1.00000
     25     -58.4534      1.00000
     26     -58.4527      1.00000
     27     -58.4488      1.00000
     28     -58.4487      1.00000
     29     -58.3853      1.00000
     30     -58.3840      1.00000
     31     -58.2670      1.00000
     32     -58.2009      1.00000
     33     -58.2002      1.00000
     34     -58.0600      1.00000
     35     -58.0593      1.00000
     36     -33.3330      1.00000
     37     -33.3254      1.00000
     38     -33.3248      1.00000
     39     -33.3198      1.00000
     40     -33.3121      1.00000
     41     -33.3051      1.00000
     42     -33.2886      1.00000
     43     -33.2881      1.00000
     44     -33.2846      1.00000
     45     -33.2653      1.00000
     46     -33.2619      1.00000
     47     -33.2562      1.00000
     48     -33.2538      1.00000
     49     -33.2403      1.00000
     50     -33.2395      1.00000
     51     -33.2394      1.00000
     52     -33.2332      1.00000
     53     -33.2264      1.00000
     54     -33.2107      1.00000
     55     -33.2080      1.00000
     56     -33.2072      1.00000
     57     -33.1963      1.00000
     58     -33.1925      1.00000
     59     -33.1900      1.00000
     60     -33.1809      1.00000
     61     -33.1786      1.00000
     62     -33.1726      1.00000
     63     -33.1432      1.00000
     64     -33.1429      1.00000
     65     -33.1336      1.00000
     66     -33.1330      1.00000
     67     -33.1307      1.00000
     68     -33.1264      1.00000
     69     -33.1195      1.00000
     70     -33.1161      1.00000
     71     -33.1123      1.00000
     72     -33.1109      1.00000
     73     -33.1102      1.00000
     74     -33.1043      1.00000
     75     -33.1038      1.00000
     76     -33.1030      1.00000
     77     -33.1004      1.00000
     78     -33.0949      1.00000
     79     -33.0925      1.00000
     80     -33.0911      1.00000
     81     -33.0906      1.00000
     82     -33.0849      1.00000
     83     -33.0836      1.00000
     84     -33.0807      1.00000
     85     -33.0800      1.00000
     86     -33.0710      1.00000
     87     -33.0696      1.00000
     88     -33.0690      1.00000
     89     -33.0519      1.00000
     90     -33.0492      1.00000
     91     -33.0475      1.00000
     92     -33.0407      1.00000
     93     -33.0386      1.00000
     94     -33.0366      1.00000
     95     -33.0352      1.00000
     96     -33.0278      1.00000
     97     -33.0223      1.00000
     98     -33.0165      1.00000
     99     -33.0152      1.00000
    100     -33.0054      1.00000
    101     -33.0043      1.00000
    102     -32.9975      1.00000
    103     -32.9925      1.00000
    104     -32.9868      1.00000
    105     -32.9860      1.00000
    106     -32.9782      1.00000
    107     -32.9756      1.00000
    108     -32.9733      1.00000
    109     -32.9712      1.00000
    110     -32.9707      1.00000
    111     -32.9689      1.00000
    112     -32.9641      1.00000
    113     -32.9608      1.00000
    114     -32.9513      1.00000
    115     -32.9503      1.00000
    116     -32.9486      1.00000
    117     -32.9480      1.00000
    118     -32.9394      1.00000
    119     -32.9370      1.00000
    120     -32.9352      1.00000
    121     -32.9326      1.00000
    122     -32.9252      1.00000
    123     -32.9206      1.00000
    124     -32.9142      1.00000
    125     -32.9104      1.00000
    126     -32.9036      1.00000
    127     -32.8998      1.00000
    128     -32.8897      1.00000
    129     -32.8877      1.00000
    130     -32.8411      1.00000
    131     -32.8072      1.00000
    132     -32.8018      1.00000
    133     -32.7500      1.00000
    134     -32.7460      1.00000
    135     -32.6927      1.00000
    136     -32.6825      1.00000
    137     -32.6319      1.00000
    138     -32.6298      1.00000
    139     -32.6264      1.00000
    140     -32.6159      1.00000
    141     -17.4032      1.00000
    142     -17.1251      1.00000
    143     -17.0616      1.00000
    144     -17.0053      1.00000
    145     -16.8680      1.00000
    146     -16.8097      1.00000
    147     -16.7517      1.00000
    148     -16.7485      1.00000
    149     -16.6752      1.00000
    150     -16.6176      1.00000
    151     -16.6172      1.00000
    152     -16.5823      1.00000
    153     -16.5506      1.00000
    154     -16.4049      1.00000
    155     -16.3196      1.00000
    156     -16.3177      1.00000
    157     -16.2626      1.00000
    158     -16.2543      1.00000
    159     -16.1037      1.00000
    160     -16.0945      1.00000
    161     -16.0406      1.00000
    162     -16.0166      1.00000
    163     -16.0107      1.00000
    164     -15.9912      1.00000
    165     -15.9876      1.00000
    166     -15.9825      1.00000
    167     -15.9739      1.00000
    168     -15.9639      1.00000
    169     -15.9536      1.00000
    170     -15.9418      1.00000
    171     -15.9239      1.00000
    172     -15.9127      1.00000
    173     -15.9115      1.00000
    174     -15.9043      1.00000
    175     -15.8969      1.00000
    176     -15.8909      1.00000
    177     -15.8799      1.00000
    178     -15.8686      1.00000
    179     -15.8547      1.00000
    180     -15.8358      1.00000
    181     -15.8137      1.00000
    182     -15.7645      1.00000
    183     -15.7562      1.00000
    184     -15.7267      1.00000
    185     -15.6971      1.00000
    186     -15.6907      1.00000
    187     -15.6846      1.00000
    188     -15.6656      1.00000
    189     -15.6424      1.00000
    190     -15.6357      1.00000
    191     -15.6282      1.00000
    192     -15.6044      1.00000
    193     -15.6010      1.00000
    194     -15.5925      1.00000
    195     -15.5761      1.00000
    196     -15.5656      1.00000
    197     -15.5561      1.00000
    198     -15.5547      1.00000
    199     -15.5452      1.00000
    200     -15.5372      1.00000
    201     -15.5259      1.00000
    202     -15.5042      1.00000
    203     -15.4977      1.00000
    204     -15.4906      1.00000
    205     -15.4825      1.00000
    206     -15.4340      1.00000
    207     -15.4192      1.00000
    208     -15.3984      1.00000
    209     -15.3897      1.00000
    210     -15.3848      1.00000
    211     -15.1421      1.00000
    212     -15.0418      1.00000
    213      -3.0804      1.00000
    214      -3.0645      1.00000
    215      -3.0487      1.00000
    216      -3.0336      1.00000
    217      -3.0286      1.00000
    218      -3.0166      1.00000
    219      -3.0016      1.00000
    220      -2.9980      1.00000
    221      -2.9805      1.00000
    222      -2.9682      1.00000
    223      -2.9584      1.00000
    224      -2.9460      1.00000
    225      -2.9443      1.00000
    226      -2.9330      1.00000
    227      -2.9259      1.00000
    228      -2.9193      1.00000
    229      -2.8778      1.00000
    230      -2.8577      1.00000
    231      -2.8419      1.00000
    232      -2.8357      1.00000
    233      -2.7352      1.00000
    234      -2.7166      1.00000
    235      -2.6447      1.00000
    236      -2.6024      1.00000
    237      -2.5312      1.00000
    238      -2.4838      1.00000
    239      -2.4455      1.00000
    240      -2.4076      1.00000
    241      -2.3626      1.00000
    242      -2.3023      1.00000
    243      -2.2641      1.00000
    244      -2.2548      1.00000
    245      -2.2039      1.00000
    246      -2.0947      1.00000
    247      -2.0651      1.00000
    248      -2.0492      1.00000
    249      -2.0302      1.00000
    250      -2.0266      1.00000
    251      -1.9952      1.00000
    252      -1.9655      1.00000
    253      -1.9617      1.00000
    254      -1.9503      1.00000
    255      -1.9490      1.00000
    256      -1.9307      1.00000
    257      -1.9296      1.00000
    258      -1.9189      1.00000
    259      -1.9103      1.00000
    260      -1.9080      1.00000
    261      -1.8917      1.00000
    262      -1.8872      1.00000
    263      -1.8750      1.00000
    264      -1.8717      1.00000
    265      -1.8458      1.00000
    266      -1.8301      1.00000
    267      -1.8123      1.00000
    268      -1.8086      1.00000
    269      -1.8067      1.00000
    270      -1.7553      1.00000
    271      -1.7262      1.00000
    272      -1.6770      1.00000
    273      -1.6601      1.00000
    274      -1.6544      1.00000
    275      -1.6200      1.00000
    276      -1.5258      1.00000
    277      -1.5114      1.00000
    278      -1.4865      1.00000
    279      -1.4832      1.00000
    280      -1.4653      1.00000
    281      -1.4631      1.00000
    282      -1.4227      1.00000
    283      -1.4156      1.00000
    284      -1.3957      1.00000
    285      -1.3584      1.00000
    286      -1.3550      1.00000
    287      -1.3227      1.00000
    288      -1.3092      1.00000
    289      -1.3002      1.00000
    290      -1.2765      1.00000
    291      -1.2717      1.00000
    292      -1.2556      1.00000
    293      -1.2340      1.00000
    294      -1.2209      1.00000
    295      -1.2113      1.00000
    296      -1.2105      1.00000
    297      -1.1831      1.00000
    298      -1.1749      1.00000
    299      -1.1738      1.00000
    300      -1.1522      1.00000
    301      -1.1495      1.00000
    302      -1.1340      1.00000
    303      -1.1268      1.00000
    304      -1.1214      1.00000
    305      -1.1200      1.00000
    306      -1.0996      1.00000
    307      -1.0982      1.00000
    308      -1.0903      1.00000
    309      -1.0879      1.00000
    310      -1.0577      1.00000
    311      -1.0528      1.00000
    312      -1.0449      1.00000
    313      -1.0416      1.00000
    314      -1.0341      1.00000
    315      -1.0122      1.00000
    316      -1.0032      1.00000
    317      -0.9999      1.00000
    318      -0.9661      1.00000
    319      -0.9279      1.00000
    320      -0.8650      1.00000
    321      -0.8411      1.00000
    322      -0.8302      1.00000
    323      -0.8289      1.00000
    324      -0.7392      1.00000
    325      -0.7311      1.00000
    326      -0.7302      1.00000
    327      -0.5121      1.00000
    328      -0.5028      1.00000
    329      -0.4925      1.00000
    330      -0.3769      1.00000
    331      -0.3003      1.00000
    332      -0.2473      1.00000
    333      -0.2454      1.00000
    334      -0.2201      1.00000
    335      -0.1892      1.00000
    336      -0.1760      1.00000
    337      -0.1488      1.00000
    338      -0.1483      1.00000
    339      -0.1303      1.00000
    340      -0.1288      1.00000
    341      -0.1277      1.00000
    342      -0.1271      1.00000
    343      -0.1191      1.00000
    344      -0.1043      1.00000
    345      -0.0999      1.00000
    346      -0.0385      1.00000
    347      -0.0068      1.00000
    348       0.0066      1.00000
    349       0.0482      1.00000
    350       0.1198      1.00000
    351       0.2222      1.00000
    352       0.3073      1.00000
    353       0.3235      1.00000
    354       0.3756      1.00000
    355       0.3816      1.00000
    356       0.3918      1.00000
    357       0.4063      1.00000
    358       0.4174      1.00000
    359       0.4470      1.00000
    360       0.4496      1.00000
    361       0.4532      1.00000
    362       0.4608      1.00000
    363       0.4881      1.00000
    364       0.5165      1.00000
    365       0.5292      1.00000
    366       0.5373      1.00000
    367       0.5462      1.00000
    368       0.5695      1.00000
    369       0.6073      1.00000
    370       0.6438      1.00000
    371       0.6538      1.00000
    372       0.6818      1.00000
    373       0.6912      1.00000
    374       0.7401      1.00000
    375       0.7458      1.00000
    376       0.7880      1.00000
    377       0.8628      1.00000
    378       0.8654      1.00000
    379       0.9669      1.00000
    380       1.0122      1.00000
    381       1.0746      1.00000
    382       1.0870      1.00000
    383       1.0911      1.00000
    384       1.1186      1.00000
    385       1.1572      1.00000
    386       1.1712      1.00000
    387       1.1776      1.00000
    388       1.2188      1.00000
    389       1.2354      1.00000
    390       1.2553      1.00000
    391       1.2558      1.00000
    392       1.2644      1.00000
    393       1.2718      1.00000
    394       1.2818      1.00000
    395       1.2853      1.00000
    396       1.3008      1.00000
    397       1.3064      1.00000
    398       1.3243      1.00000
    399       1.3441      1.00000
    400       1.3686      1.00000
    401       1.3765      1.00000
    402       1.3767      1.00000
    403       1.4065      1.00000
    404       1.4178      1.00000
    405       1.4290      1.00000
    406       1.4446      1.00000
    407       1.4546      1.00000
    408       1.4572      1.00000
    409       1.4966      1.00000
    410       1.5212      1.00000
    411       1.5661      1.00000
    412       1.6381      1.00000
    413       1.6576      1.00000
    414       1.6721      1.00000
    415       1.7633      1.00000
    416       1.8406      1.00000
    417       1.8613      1.00000
    418       1.8674      1.00000
    419       1.8924      1.00000
    420       1.9069      1.00000
    421       1.9106      1.00000
    422       1.9473      1.00000
    423       2.0013      1.00000
    424       2.0103      1.00000
    425       2.0301      1.00000
    426       2.0327      1.00000
    427       2.0392      1.00000
    428       2.0456      1.00000
    429       5.9116      0.00000
    430       6.2822      0.00000
    431       6.3504      0.00000
    432       6.7166      0.00000
    433       6.8177      0.00000
    434       6.8452      0.00000
    435       6.8498      0.00000
    436       6.8873      0.00000
    437       6.9021      0.00000
    438       6.9078      0.00000
    439       6.9111      0.00000
    440       6.9250      0.00000
    441       7.0068      0.00000
    442       7.0075      0.00000
    443       7.0285      0.00000
    444       7.0319      0.00000
    445       7.0381      0.00000
    446       7.0515      0.00000
    447       7.0749      0.00000
    448       7.0892      0.00000
    449       7.1106      0.00000
    450       7.1183      0.00000
    451       7.1233      0.00000
    452       7.1317      0.00000
    453       7.1457      0.00000
    454       7.1541      0.00000
    455       7.1902      0.00000
    456       7.2081      0.00000
    457       7.2085      0.00000
    458       7.2202      0.00000
    459       7.2281      0.00000
    460       7.2573      0.00000
    461       7.2612      0.00000
    462       7.2707      0.00000
    463       7.2962      0.00000
    464       7.3202      0.00000
    465       7.3345      0.00000
    466       7.3386      0.00000
    467       7.3504      0.00000
    468       7.3811      0.00000
    469       7.3886      0.00000
    470       7.4261      0.00000
    471       7.4411      0.00000
    472       7.4423      0.00000
    473       7.4598      0.00000
    474       7.4608      0.00000
    475       7.4636      0.00000
    476       7.4638      0.00000
    477       7.4657      0.00000
    478       7.4813      0.00000
    479       7.4879      0.00000
    480       7.4968      0.00000
    481       7.5167      0.00000
    482       7.5293      0.00000
    483       7.5296      0.00000
    484       7.5304      0.00000
    485       7.5456      0.00000
    486       7.5697      0.00000
    487       7.6167      0.00000
    488       7.6306      0.00000
    489       7.6704      0.00000
    490       7.6808      0.00000
    491       7.7136      0.00000
    492       7.7309      0.00000
    493       7.7673      0.00000
    494       7.7713      0.00000
    495       7.7852      0.00000
    496       7.8141      0.00000
    497       7.8351      0.00000
    498       7.8681      0.00000
    499       7.8763      0.00000
    500       7.9041      0.00000
    501       7.9087      0.00000
    502       7.9471      0.00000
    503       7.9679      0.00000
    504       7.9815      0.00000
    505       7.9826      0.00000
    506       8.0459      0.00000
    507       8.0583      0.00000
    508       8.1557      0.00000
    509       8.1861      0.00000
    510       8.1898      0.00000
    511       8.2474      0.00000
    512       8.2578      0.00000
    513       8.3108      0.00000
    514       8.3519      0.00000
    515       8.3544      0.00000
    516       8.3613      0.00000
    517       8.3970      0.00000
    518       8.3985      0.00000
    519       8.4003      0.00000
    520       8.4139      0.00000
    521       8.4159      0.00000
    522       8.4344      0.00000
    523       8.4693      0.00000
    524       8.4853      0.00000
    525       8.4999      0.00000
    526       8.5317      0.00000
    527       8.5413      0.00000
    528       8.6100      0.00000
    529       8.6387      0.00000
    530       8.6397      0.00000
    531       8.6899      0.00000
    532       8.7395      0.00000
    533       8.7658      0.00000
    534       8.7705      0.00000
    535       8.8439      0.00000
    536       8.9132      0.00000
    537       9.0710      0.00000
    538       9.0837      0.00000
    539       9.1014      0.00000
    540       9.1312      0.00000
    541       9.1400      0.00000
    542       9.2045      0.00000
    543       9.2141      0.00000
    544       9.2547      0.00000
    545       9.2556      0.00000
    546       9.5822      0.00000
    547       9.6411      0.00000
    548       9.6893      0.00000
    549       9.7441      0.00000
    550       9.7463      0.00000
    551       9.7555      0.00000
    552       9.7642      0.00000
    553       9.8032      0.00000
    554       9.8239      0.00000
    555       9.8316      0.00000
    556       9.8357      0.00000
    557       9.8556      0.00000
    558       9.8937      0.00000
    559       9.9412      0.00000
    560       9.9828      0.00000
    561       9.9959      0.00000
    562      10.0318      0.00000
    563      10.0341      0.00000
    564      10.0518      0.00000
    565      10.0610      0.00000
    566      10.0729      0.00000
    567      10.1103      0.00000
    568      10.1400      0.00000
 Fermi energy:         2.3904798994

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5464      1.00000
      2     -58.5457      1.00000
      3     -58.5347      1.00000
      4     -58.5104      1.00000
      5     -58.5058      1.00000
      6     -58.5036      1.00000
      7     -58.4976      1.00000
      8     -58.4934      1.00000
      9     -58.4918      1.00000
     10     -58.4837      1.00000
     11     -58.4826      1.00000
     12     -58.4824      1.00000
     13     -58.4791      1.00000
     14     -58.4782      1.00000
     15     -58.4776      1.00000
     16     -58.4766      1.00000
     17     -58.4746      1.00000
     18     -58.4705      1.00000
     19     -58.4702      1.00000
     20     -58.4693      1.00000
     21     -58.4655      1.00000
     22     -58.4615      1.00000
     23     -58.4605      1.00000
     24     -58.4554      1.00000
     25     -58.4548      1.00000
     26     -58.4547      1.00000
     27     -58.4503      1.00000
     28     -58.4497      1.00000
     29     -58.4271      1.00000
     30     -58.4262      1.00000
     31     -58.2686      1.00000
     32     -58.1987      1.00000
     33     -58.1980      1.00000
     34     -58.0908      1.00000
     35     -58.0903      1.00000
     36     -33.3412      1.00000
     37     -33.3295      1.00000
     38     -33.3270      1.00000
     39     -33.3269      1.00000
     40     -33.3194      1.00000
     41     -33.3152      1.00000
     42     -33.3118      1.00000
     43     -33.2923      1.00000
     44     -33.2877      1.00000
     45     -33.2690      1.00000
     46     -33.2672      1.00000
     47     -33.2648      1.00000
     48     -33.2629      1.00000
     49     -33.2471      1.00000
     50     -33.2459      1.00000
     51     -33.2419      1.00000
     52     -33.2401      1.00000
     53     -33.2390      1.00000
     54     -33.2185      1.00000
     55     -33.2170      1.00000
     56     -33.2092      1.00000
     57     -33.2027      1.00000
     58     -33.2017      1.00000
     59     -33.1962      1.00000
     60     -33.1886      1.00000
     61     -33.1829      1.00000
     62     -33.1778      1.00000
     63     -33.1648      1.00000
     64     -33.1475      1.00000
     65     -33.1394      1.00000
     66     -33.1369      1.00000
     67     -33.1361      1.00000
     68     -33.1346      1.00000
     69     -33.1315      1.00000
     70     -33.1266      1.00000
     71     -33.1178      1.00000
     72     -33.1173      1.00000
     73     -33.1132      1.00000
     74     -33.1101      1.00000
     75     -33.1089      1.00000
     76     -33.1087      1.00000
     77     -33.1077      1.00000
     78     -33.1046      1.00000
     79     -33.0978      1.00000
     80     -33.0959      1.00000
     81     -33.0951      1.00000
     82     -33.0934      1.00000
     83     -33.0927      1.00000
     84     -33.0913      1.00000
     85     -33.0882      1.00000
     86     -33.0851      1.00000
     87     -33.0789      1.00000
     88     -33.0781      1.00000
     89     -33.0574      1.00000
     90     -33.0550      1.00000
     91     -33.0526      1.00000
     92     -33.0499      1.00000
     93     -33.0490      1.00000
     94     -33.0399      1.00000
     95     -33.0395      1.00000
     96     -33.0369      1.00000
     97     -33.0333      1.00000
     98     -33.0284      1.00000
     99     -33.0271      1.00000
    100     -33.0162      1.00000
    101     -33.0099      1.00000
    102     -33.0083      1.00000
    103     -32.9960      1.00000
    104     -32.9932      1.00000
    105     -32.9922      1.00000
    106     -32.9921      1.00000
    107     -32.9879      1.00000
    108     -32.9803      1.00000
    109     -32.9788      1.00000
    110     -32.9763      1.00000
    111     -32.9749      1.00000
    112     -32.9697      1.00000
    113     -32.9648      1.00000
    114     -32.9635      1.00000
    115     -32.9574      1.00000
    116     -32.9566      1.00000
    117     -32.9561      1.00000
    118     -32.9557      1.00000
    119     -32.9470      1.00000
    120     -32.9408      1.00000
    121     -32.9365      1.00000
    122     -32.9304      1.00000
    123     -32.9211      1.00000
    124     -32.9157      1.00000
    125     -32.9153      1.00000
    126     -32.9109      1.00000
    127     -32.9072      1.00000
    128     -32.9037      1.00000
    129     -32.9000      1.00000
    130     -32.8418      1.00000
    131     -32.8063      1.00000
    132     -32.8013      1.00000
    133     -32.7677      1.00000
    134     -32.7562      1.00000
    135     -32.7159      1.00000
    136     -32.7019      1.00000
    137     -32.6562      1.00000
    138     -32.6539      1.00000
    139     -32.6413      1.00000
    140     -32.6304      1.00000
    141     -17.2057      1.00000
    142     -16.8393      1.00000
    143     -16.8290      1.00000
    144     -16.7995      1.00000
    145     -16.7480      1.00000
    146     -16.6188      1.00000
    147     -16.5918      1.00000
    148     -16.5859      1.00000
    149     -16.5434      1.00000
    150     -16.5267      1.00000
    151     -16.4575      1.00000
    152     -16.3105      1.00000
    153     -16.3020      1.00000
    154     -16.2418      1.00000
    155     -16.1787      1.00000
    156     -16.0975      1.00000
    157     -16.0140      1.00000
    158     -16.0083      1.00000
    159     -15.9953      1.00000
    160     -15.9793      1.00000
    161     -15.9700      1.00000
    162     -15.9628      1.00000
    163     -15.9584      1.00000
    164     -15.9540      1.00000
    165     -15.9445      1.00000
    166     -15.9291      1.00000
    167     -15.9266      1.00000
    168     -15.9154      1.00000
    169     -15.9081      1.00000
    170     -15.9026      1.00000
    171     -15.8972      1.00000
    172     -15.8864      1.00000
    173     -15.8844      1.00000
    174     -15.8697      1.00000
    175     -15.8656      1.00000
    176     -15.8224      1.00000
    177     -15.8112      1.00000
    178     -15.7471      1.00000
    179     -15.7415      1.00000
    180     -15.7123      1.00000
    181     -15.6968      1.00000
    182     -15.6895      1.00000
    183     -15.6690      1.00000
    184     -15.6591      1.00000
    185     -15.6301      1.00000
    186     -15.6269      1.00000
    187     -15.6012      1.00000
    188     -15.5975      1.00000
    189     -15.5959      1.00000
    190     -15.5763      1.00000
    191     -15.5619      1.00000
    192     -15.5555      1.00000
    193     -15.5538      1.00000
    194     -15.5451      1.00000
    195     -15.5340      1.00000
    196     -15.5224      1.00000
    197     -15.5078      1.00000
    198     -15.4942      1.00000
    199     -15.4914      1.00000
    200     -15.4692      1.00000
    201     -15.4656      1.00000
    202     -15.4227      1.00000
    203     -15.4177      1.00000
    204     -15.3811      1.00000
    205     -15.3782      1.00000
    206     -15.3726      1.00000
    207     -15.0309      1.00000
    208     -15.0117      1.00000
    209     -14.7871      1.00000
    210     -14.6123      1.00000
    211     -14.6097      1.00000
    212     -14.4749      1.00000
    213      -3.0542      1.00000
    214      -3.0456      1.00000
    215      -3.0294      1.00000
    216      -3.0248      1.00000
    217      -3.0182      1.00000
    218      -3.0072      1.00000
    219      -2.9901      1.00000
    220      -2.9831      1.00000
    221      -2.9742      1.00000
    222      -2.9498      1.00000
    223      -2.9469      1.00000
    224      -2.9376      1.00000
    225      -2.9160      1.00000
    226      -2.9125      1.00000
    227      -2.8864      1.00000
    228      -2.8676      1.00000
    229      -2.8381      1.00000
    230      -2.8239      1.00000
    231      -2.8088      1.00000
    232      -2.7137      1.00000
    233      -2.7105      1.00000
    234      -2.5656      1.00000
    235      -2.5574      1.00000
    236      -2.4329      1.00000
    237      -2.3870      1.00000
    238      -2.3822      1.00000
    239      -2.3812      1.00000
    240      -2.3769      1.00000
    241      -2.2841      1.00000
    242      -2.2305      1.00000
    243      -2.2232      1.00000
    244      -2.2211      1.00000
    245      -2.0906      1.00000
    246      -2.0303      1.00000
    247      -1.9887      1.00000
    248      -1.9564      1.00000
    249      -1.9506      1.00000
    250      -1.9472      1.00000
    251      -1.9391      1.00000
    252      -1.9255      1.00000
    253      -1.9241      1.00000
    254      -1.9174      1.00000
    255      -1.9086      1.00000
    256      -1.9079      1.00000
    257      -1.9002      1.00000
    258      -1.8842      1.00000
    259      -1.8839      1.00000
    260      -1.8431      1.00000
    261      -1.8203      1.00000
    262      -1.8115      1.00000
    263      -1.8110      1.00000
    264      -1.7957      1.00000
    265      -1.7680      1.00000
    266      -1.7582      1.00000
    267      -1.7303      1.00000
    268      -1.6912      1.00000
    269      -1.6589      1.00000
    270      -1.6460      1.00000
    271      -1.6340      1.00000
    272      -1.6313      1.00000
    273      -1.6224      1.00000
    274      -1.5114      1.00000
    275      -1.4469      1.00000
    276      -1.4279      1.00000
    277      -1.3977      1.00000
    278      -1.3768      1.00000
    279      -1.3670      1.00000
    280      -1.3453      1.00000
    281      -1.3242      1.00000
    282      -1.3139      1.00000
    283      -1.2859      1.00000
    284      -1.2845      1.00000
    285      -1.2744      1.00000
    286      -1.2679      1.00000
    287      -1.2526      1.00000
    288      -1.2449      1.00000
    289      -1.2270      1.00000
    290      -1.2184      1.00000
    291      -1.2174      1.00000
    292      -1.2085      1.00000
    293      -1.1829      1.00000
    294      -1.1788      1.00000
    295      -1.1643      1.00000
    296      -1.1551      1.00000
    297      -1.1389      1.00000
    298      -1.1360      1.00000
    299      -1.1195      1.00000
    300      -1.1176      1.00000
    301      -1.0877      1.00000
    302      -1.0829      1.00000
    303      -1.0824      1.00000
    304      -1.0701      1.00000
    305      -1.0515      1.00000
    306      -1.0439      1.00000
    307      -1.0327      1.00000
    308      -1.0281      1.00000
    309      -1.0144      1.00000
    310      -1.0004      1.00000
    311      -1.0003      1.00000
    312      -0.9953      1.00000
    313      -0.9344      1.00000
    314      -0.9099      1.00000
    315      -0.9078      1.00000
    316      -0.8837      1.00000
    317      -0.8624      1.00000
    318      -0.8252      1.00000
    319      -0.8186      1.00000
    320      -0.7685      1.00000
    321      -0.7328      1.00000
    322      -0.6953      1.00000
    323      -0.5866      1.00000
    324      -0.5780      1.00000
    325      -0.5533      1.00000
    326      -0.3586      1.00000
    327      -0.2642      1.00000
    328      -0.2454      1.00000
    329      -0.2414      1.00000
    330      -0.2178      1.00000
    331      -0.2162      1.00000
    332      -0.1846      1.00000
    333      -0.1635      1.00000
    334      -0.1371      1.00000
    335      -0.1323      1.00000
    336      -0.1234      1.00000
    337      -0.1226      1.00000
    338      -0.1218      1.00000
    339      -0.1171      1.00000
    340      -0.0911      1.00000
    341      -0.0371      1.00000
    342      -0.0221      1.00000
    343       0.0222      1.00000
    344       0.0373      1.00000
    345       0.0994      1.00000
    346       0.1631      1.00000
    347       0.2135      1.00000
    348       0.3387      1.00000
    349       0.3866      1.00000
    350       0.3921      1.00000
    351       0.4263      1.00000
    352       0.4461      1.00000
    353       0.4478      1.00000
    354       0.4483      1.00000
    355       0.4505      1.00000
    356       0.4703      1.00000
    357       0.4826      1.00000
    358       0.4957      1.00000
    359       0.5373      1.00000
    360       0.5508      1.00000
    361       0.5570      1.00000
    362       0.5708      1.00000
    363       0.5896      1.00000
    364       0.6247      1.00000
    365       0.6699      1.00000
    366       0.6923      1.00000
    367       0.7160      1.00000
    368       0.7192      1.00000
    369       0.7882      1.00000
    370       0.7929      1.00000
    371       0.8003      1.00000
    372       0.8654      1.00000
    373       0.8663      1.00000
    374       0.9307      1.00000
    375       0.9722      1.00000
    376       1.0870      1.00000
    377       1.1018      1.00000
    378       1.1384      1.00000
    379       1.1676      1.00000
    380       1.1732      1.00000
    381       1.1810      1.00000
    382       1.2062      1.00000
    383       1.2363      1.00000
    384       1.2615      1.00000
    385       1.2656      1.00000
    386       1.2661      1.00000
    387       1.2670      1.00000
    388       1.2812      1.00000
    389       1.3008      1.00000
    390       1.3184      1.00000
    391       1.3253      1.00000
    392       1.3298      1.00000
    393       1.3319      1.00000
    394       1.3591      1.00000
    395       1.3735      1.00000
    396       1.3841      1.00000
    397       1.3897      1.00000
    398       1.4203      1.00000
    399       1.4533      1.00000
    400       1.4650      1.00000
    401       1.4795      1.00000
    402       1.5096      1.00000
    403       1.5516      1.00000
    404       1.5523      1.00000
    405       1.5806      1.00000
    406       1.5946      1.00000
    407       1.6300      1.00000
    408       1.6970      1.00000
    409       1.7045      1.00000
    410       1.7279      1.00000
    411       1.7758      1.00000
    412       1.8517      1.00000
    413       1.8640      1.00000
    414       1.9076      1.00000
    415       1.9117      1.00000
    416       1.9184      1.00000
    417       1.9995      1.00000
    418       2.0044      1.00000
    419       2.0173      1.00000
    420       2.0497      1.00000
    421       2.0939      1.00000
    422       2.1004      1.00000
    423       2.1255      1.00000
    424       2.1607      1.00000
    425       4.6886      0.00000
    426       4.7558      0.00000
    427       4.7591      0.00000
    428       4.7923      0.00000
    429       5.9102      0.00000
    430       6.2704      0.00000
    431       6.3713      0.00000
    432       6.7150      0.00000
    433       6.8125      0.00000
    434       6.8427      0.00000
    435       6.8567      0.00000
    436       6.8827      0.00000
    437       6.9035      0.00000
    438       6.9217      0.00000
    439       6.9235      0.00000
    440       6.9286      0.00000
    441       6.9994      0.00000
    442       7.0266      0.00000
    443       7.0274      0.00000
    444       7.0302      0.00000
    445       7.0394      0.00000
    446       7.0610      0.00000
    447       7.0821      0.00000
    448       7.0929      0.00000
    449       7.1210      0.00000
    450       7.1326      0.00000
    451       7.1342      0.00000
    452       7.1530      0.00000
    453       7.1535      0.00000
    454       7.1543      0.00000
    455       7.1913      0.00000
    456       7.2090      0.00000
    457       7.2215      0.00000
    458       7.2593      0.00000
    459       7.2625      0.00000
    460       7.2629      0.00000
    461       7.2826      0.00000
    462       7.2851      0.00000
    463       7.2898      0.00000
    464       7.3201      0.00000
    465       7.3373      0.00000
    466       7.3424      0.00000
    467       7.3477      0.00000
    468       7.3764      0.00000
    469       7.3942      0.00000
    470       7.4198      0.00000
    471       7.4424      0.00000
    472       7.4511      0.00000
    473       7.4618      0.00000
    474       7.4627      0.00000
    475       7.4653      0.00000
    476       7.4886      0.00000
    477       7.4976      0.00000
    478       7.5020      0.00000
    479       7.5075      0.00000
    480       7.5077      0.00000
    481       7.5172      0.00000
    482       7.5226      0.00000
    483       7.5399      0.00000
    484       7.5621      0.00000
    485       7.5718      0.00000
    486       7.5990      0.00000
    487       7.6610      0.00000
    488       7.6800      0.00000
    489       7.7071      0.00000
    490       7.7261      0.00000
    491       7.7656      0.00000
    492       7.7699      0.00000
    493       7.7708      0.00000
    494       7.7868      0.00000
    495       7.7876      0.00000
    496       7.8535      0.00000
    497       7.8848      0.00000
    498       7.8916      0.00000
    499       7.9066      0.00000
    500       7.9118      0.00000
    501       7.9210      0.00000
    502       7.9496      0.00000
    503       7.9989      0.00000
    504       8.0148      0.00000
    505       8.0579      0.00000
    506       8.0660      0.00000
    507       8.1607      0.00000
    508       8.1953      0.00000
    509       8.2073      0.00000
    510       8.2637      0.00000
    511       8.2706      0.00000
    512       8.3117      0.00000
    513       8.3265      0.00000
    514       8.3514      0.00000
    515       8.3607      0.00000
    516       8.3608      0.00000
    517       8.3969      0.00000
    518       8.4065      0.00000
    519       8.4091      0.00000
    520       8.4209      0.00000
    521       8.4222      0.00000
    522       8.4416      0.00000
    523       8.4710      0.00000
    524       8.4883      0.00000
    525       8.5013      0.00000
    526       8.5355      0.00000
    527       8.6135      0.00000
    528       8.6307      0.00000
    529       8.6650      0.00000
    530       8.6692      0.00000
    531       8.6939      0.00000
    532       8.7503      0.00000
    533       8.7724      0.00000
    534       8.7785      0.00000
    535       8.8524      0.00000
    536       8.9200      0.00000
    537       9.0703      0.00000
    538       9.0861      0.00000
    539       9.1161      0.00000
    540       9.1321      0.00000
    541       9.1399      0.00000
    542       9.2055      0.00000
    543       9.2250      0.00000
    544       9.2550      0.00000
    545       9.2916      0.00000
    546       9.5966      0.00000
    547       9.6409      0.00000
    548       9.7016      0.00000
    549       9.7473      0.00000
    550       9.7660      0.00000
    551       9.7668      0.00000
    552       9.7752      0.00000
    553       9.8189      0.00000
    554       9.8287      0.00000
    555       9.8344      0.00000
    556       9.8398      0.00000
    557       9.8554      0.00000
    558       9.8976      0.00000
    559       9.9587      0.00000
    560      10.0058      0.00000
    561      10.0072      0.00000
    562      10.0346      0.00000
    563      10.0434      0.00000
    564      10.0547      0.00000
    565      10.0663      0.00000
    566      10.0762      0.00000
    567      10.1131      0.00000
    568      10.1431      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
 -4.757 -19.260   0.013   0.012  -0.000  -0.015  -0.012   0.000
-19.260   7.217   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.166   0.012  -0.000   7.558  -0.009   0.000
  0.012   0.003   0.012 -23.228  -0.000  -0.009   7.601   0.000
 -0.000  -0.000  -0.000  -0.000 -23.239   0.000   0.000   7.609
 -0.015   0.002   7.558  -0.009   0.000   6.379   0.004  -0.000
 -0.012   0.002  -0.009   7.601   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.022  -0.010  -0.018  -0.011   0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.008  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.023  -0.013   0.000   0.013   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.758 -19.258   0.015   0.012  -0.000  -0.017  -0.012   0.000
-19.258   7.215   0.006   0.003  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.165   0.012  -0.000   7.558  -0.009   0.000
  0.012   0.003   0.012 -23.227  -0.000  -0.009   7.601   0.000
 -0.000  -0.000  -0.000  -0.000 -23.238   0.000   0.000   7.608
 -0.017   0.002   7.558  -0.009   0.000   6.380   0.004  -0.000
 -0.012   0.002  -0.009   7.601   0.000   0.004   6.365  -0.000
  0.000  -0.000   0.000   0.000   7.608  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.023  -0.010  -0.020  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.030   0.014  -0.000  -0.013  -0.010   0.000
 -0.008  -0.010  -0.014   0.009   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.012  -0.025  -0.014   0.000   0.015   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.530  -0.003  -0.000   0.000  -0.038  -0.002   0.000  -0.002   0.187  -0.194  -0.000  -0.159   0.001  -0.115   0.118
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.031  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.014  -0.000   0.056  -0.000   0.003  -0.013
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.003   0.000  -0.000   0.050  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.003  -0.431   0.071   0.001   0.144  -0.002   0.270  -0.041
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.034   0.037  -0.001   0.275  -0.001   0.023  -0.021
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.005   0.001  -0.001   0.317  -0.002   0.002  -0.001   0.001
 -0.000  -0.002   0.000   0.000   0.003   0.003   0.001  -0.005   2.827  -0.007   0.003   0.184   0.025  -1.675   0.004  -0.002
  0.015   0.187  -0.069  -0.005   0.000  -0.431  -0.034   0.001  -0.007   3.912  -0.229  -0.003  -0.508   0.004  -2.430   0.129
 -0.007  -0.194   0.015   0.014  -0.000   0.071   0.037  -0.001   0.003  -0.229   8.587   0.008   0.249  -0.002   0.127  -5.573
 -0.000  -0.000   0.000  -0.000   0.050   0.001  -0.001   0.317   0.184  -0.003   0.008   3.283   0.001  -0.114   0.002  -0.005
 -0.022  -0.159   0.031   0.056  -0.000   0.144   0.275  -0.002   0.025  -0.508   0.249   0.001   9.935  -0.017   0.321  -0.150
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.002  -1.675   0.004  -0.002  -0.114  -0.017   0.995  -0.003   0.001
 -0.013  -0.115   0.062   0.003  -0.000   0.270   0.023  -0.001   0.004  -2.430   0.127   0.002   0.321  -0.003   1.531  -0.078
  0.007   0.118  -0.012  -0.013   0.000  -0.041  -0.021   0.001  -0.002   0.129  -5.573  -0.005  -0.150   0.001  -0.078   3.662
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.001  -0.210  -0.114   0.002  -0.005  -2.085  -0.001   0.072  -0.001   0.004
  0.020   0.089  -0.026  -0.050   0.000  -0.091  -0.194   0.001  -0.017   0.321  -0.150  -0.001  -6.541   0.012  -0.213   0.096
 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   0.007  -0.000   0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.314   1.656  10.196
    2        2.226   6.314   1.656  10.196
    3        2.234   6.326   1.651  10.211
    4        2.229   6.319   1.617  10.166
    5        2.229   6.318   1.616  10.164
    6        2.234   6.326   1.651  10.211
    7        2.229   6.318   1.616  10.164
    8        2.229   6.319   1.617  10.166
    9        2.239   6.330   1.689  10.259
   10        2.239   6.330   1.689  10.259
   11        2.238   6.340   1.647  10.226
   12        2.230   6.319   1.621  10.170
   13        2.230   6.320   1.621  10.171
   14        2.229   6.318   1.620  10.168
   15        2.230   6.320   1.622  10.171
   16        2.230   6.319   1.621  10.170
   17        2.229   6.318   1.620  10.168
   18        2.230   6.318   1.624  10.172
   19        2.230   6.319   1.625  10.173
   20        2.231   6.323   1.621  10.175
   21        2.229   6.318   1.620  10.168
   22        2.229   6.318   1.620  10.168
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.173
   25        2.230   6.318   1.624  10.172
   26        2.231   6.323   1.621  10.175
   27        2.235   6.324   1.633  10.192
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.628  10.182
   31        2.229   6.318   1.619  10.166
   32        2.229   6.318   1.619  10.166
   33        2.234   6.324   1.633  10.192
   34        2.229   6.319   1.618  10.166
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.067
   46        1.597   3.471   0.000   5.067
   47        1.575   3.549   0.000   5.123
   48        1.576   3.540   0.000   5.116
   49        1.576   3.541   0.000   5.117
   50        1.576   3.552   0.000   5.129
   51        1.576   3.541   0.000   5.117
   52        1.576   3.540   0.000   5.116
   53        1.576   3.553   0.000   5.129
   54        1.601   3.291   0.000   4.892
   55        1.576   3.550   0.000   5.125
   56        1.576   3.550   0.000   5.125
   57        1.577   3.557   0.000   5.134
   58        1.577   3.552   0.000   5.128
   59        1.576   3.551   0.000   5.128
   60        1.577   3.557   0.000   5.134
   61        1.576   3.551   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.566   0.000   5.143
   67        1.576   3.548   0.000   5.123
   68        1.576   3.548   0.000   5.123
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.546   0.000   5.124
   82        1.576   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.130
   84        1.577   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.576   3.553   0.000   5.129
   87        1.578   3.546   0.000   5.124
   88        1.576   3.554   0.000   5.130
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.554   0.000   5.130
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.576   3.552   0.000   5.128
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.128
   98        1.576   3.554   0.000   5.130
   99        1.578   3.544   0.000   5.121
  100        1.578   3.544   0.000   5.121
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.125
  103        1.576   3.550   0.000   5.126
  104        1.576   3.551   0.000   5.128
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.125
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.744 475.653  57.036 724.433



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.040  -0.048
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.040  -0.048
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.013   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.728   0.000   0.741
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.029   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.029   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.023   0.000   0.024
  100        0.001   0.023   0.000   0.024
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.058   3.383  -0.234   3.207
 
    CHARGE:  cpu time    0.1232: real time    0.1248
    FORLOC:  cpu time    0.0326: real time    0.0330
    FORHF :  cpu time  112.9230: real time  113.9636
    FORNL :  cpu time    0.8234: real time    0.8238
    STRESS:  cpu time    2.5021: real time    2.5027
    FORCOR:  cpu time    0.3465: real time    0.3467
    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  -21676.35178-21534.07727-14638.97149    -4.43074     0.13352     1.50162
  Hartree  7183.88788  7205.22112 11740.98909    -2.62058     0.06588     0.82040
  E(xc)   -3309.34701 -3309.56802 -3308.28376    -0.00196     0.00017     0.00180
  Local     169.75682    44.46940-11315.55389     6.81541    -0.19768    -2.31845
  n-local -1025.62554 -1019.66095 -1022.23984    -0.00623    -0.00237    -0.02552
  augment  2313.55613  2309.62075  2305.00314     0.00277     0.00136     0.01339
  Kinetic 15847.31191 15812.54092 15744.75529     0.28101    -0.00120     0.03197
  Fock    -2678.19994 -2678.79665 -2680.24341     0.02289    -0.02421    -0.03630
  -------------------------------------------------------------------------------------
  Total      -5.76832    -1.00748    -5.30165     0.06257    -0.02453    -0.01107
  in kB      -7.52701    -1.31465    -6.91806     0.08164    -0.03201    -0.01445
  external pressure =       -5.25 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
 -----------------------------------------------------------------------------------------------
   0.421E+00 0.106E+03 -.374E+02   -.424E+00 -.106E+03 0.378E+02   0.715E-02 -.122E+01 -.419E+00   0.224E-03 -.389E-03 -.702E-03
   -.476E+00 -.106E+03 -.375E+02   0.479E+00 0.105E+03 0.379E+02   -.247E-02 0.122E+01 -.419E+00   0.146E-03 -.324E-03 -.462E-03
   0.132E+03 0.414E+00 -.271E+02   -.132E+03 -.432E+00 0.268E+02   0.347E+00 0.478E-01 -.427E+00   0.152E-02 0.238E-03 -.128E-01
   0.209E+02 0.506E+02 -.102E+01   -.210E+02 -.505E+02 0.104E+01   -.143E+00 0.218E+00 0.619E-01   0.346E-02 0.163E-02 -.513E-02
   0.212E+02 -.509E+02 -.644E+00   -.213E+02 0.508E+02 0.681E+00   -.131E+00 -.207E+00 0.658E-01   0.373E-02 -.240E-02 -.408E-02
   -.132E+03 -.374E+00 -.271E+02   0.132E+03 0.393E+00 0.268E+02   -.345E+00 -.251E-01 -.428E+00   -.108E-02 -.360E-03 -.125E-01
   -.212E+02 0.510E+02 -.655E+00   0.213E+02 -.510E+02 0.693E+00   0.131E+00 0.206E+00 0.663E-01   -.373E-02 0.218E-02 -.412E-02
   -.209E+02 -.506E+02 -.106E+01   0.210E+02 0.505E+02 0.108E+01   0.143E+00 -.218E+00 0.620E-01   -.343E-02 -.220E-02 -.508E-02
   -.845E+00 -.201E+03 -.938E+02   0.817E+00 0.201E+03 0.954E+02   -.251E-01 -.909E+00 0.252E+01   0.161E-02 0.154E-02 -.128E-02
   0.770E+00 0.201E+03 -.939E+02   -.743E+00 -.201E+03 0.955E+02   0.214E-01 0.910E+00 0.251E+01   -.127E-02 -.208E-02 -.132E-02
   -.877E-01 -.107E-01 -.125E+02   0.886E-01 0.118E-01 0.132E+02   -.345E-03 -.663E-04 0.255E+00   0.455E-03 -.180E-03 -.248E-02
   0.471E+02 -.449E+02 -.498E+02   -.474E+02 0.447E+02 0.495E+02   -.222E+00 -.107E+00 -.404E+00   0.322E-02 0.374E-02 -.208E-02
   0.476E+02 0.441E+02 -.498E+02   -.479E+02 -.439E+02 0.494E+02   -.133E+00 0.704E-01 -.416E+00   0.174E-02 -.294E-02 -.213E-02
   0.112E+02 -.407E+00 -.180E+02   -.112E+02 0.401E+00 0.178E+02   -.888E-01 -.927E-02 -.120E+00   -.222E-02 0.162E-02 -.719E-02
   -.476E+02 -.442E+02 -.497E+02   0.478E+02 0.440E+02 0.494E+02   0.133E+00 -.711E-01 -.417E+00   -.143E-02 0.309E-02 -.225E-02
   -.471E+02 0.449E+02 -.499E+02   0.473E+02 -.447E+02 0.495E+02   0.223E+00 0.105E+00 -.404E+00   -.332E-02 -.336E-02 -.196E-02
   -.114E+02 0.337E+00 -.178E+02   0.114E+02 -.330E+00 0.177E+02   0.847E-01 0.789E-02 -.119E+00   0.181E-02 -.188E-02 -.753E-02
   0.297E+02 -.512E+02 0.635E+01   -.302E+02 0.507E+02 -.594E+01   -.512E+00 -.353E+00 0.204E+00   0.126E-03 -.372E-02 0.333E-02
   0.294E+02 0.516E+02 0.623E+01   -.299E+02 -.511E+02 -.580E+01   -.513E+00 0.356E+00 0.192E+00   -.101E-02 0.425E-02 0.440E-02
   0.607E+01 -.283E+00 0.118E+02   -.613E+01 0.293E+00 -.118E+02   -.116E+00 -.121E-01 0.575E-01   0.292E-02 0.171E-03 0.879E-02
   0.630E+00 -.208E+02 0.763E+01   -.642E+00 0.205E+02 -.749E+01   0.481E-02 -.188E+00 0.125E+00   0.241E-03 -.455E-02 0.324E-02
   -.591E+00 0.207E+02 0.759E+01   0.607E+00 -.205E+02 -.746E+01   -.110E-01 0.174E+00 0.129E+00   -.363E-03 0.503E-02 0.344E-02
   0.430E+00 -.134E+00 0.807E+01   -.432E+00 0.136E+00 -.805E+01   0.447E-01 -.133E-01 0.821E-01   -.590E-03 0.419E-04 0.644E-02
   -.294E+02 -.517E+02 0.620E+01   0.299E+02 0.512E+02 -.577E+01   0.515E+00 -.360E+00 0.191E+00   0.717E-03 -.404E-02 0.482E-02
   -.298E+02 0.513E+02 0.630E+01   0.302E+02 -.508E+02 -.588E+01   0.507E+00 0.354E+00 0.202E+00   0.149E-03 0.410E-02 0.360E-02
   -.599E+01 0.351E+00 0.118E+02   0.606E+01 -.365E+00 -.118E+02   0.118E+00 0.124E-01 0.581E-01   -.422E-02 -.104E-02 0.856E-02
   0.148E+03 -.640E-01 0.221E+03   -.148E+03 0.501E-01 -.220E+03   0.726E+00 -.390E-02 0.115E+01   0.596E-02 -.115E-02 0.667E-02
   0.356E+02 0.612E+02 0.275E+02   -.357E+02 -.612E+02 -.278E+02   -.532E-01 -.487E-01 -.162E+00   0.177E-03 -.128E-02 0.183E-02
   0.357E+02 -.611E+02 0.275E+02   -.357E+02 0.611E+02 -.277E+02   -.341E-01 0.375E-01 -.168E+00   -.120E-04 0.392E-03 0.139E-02
   0.168E-02 0.549E-01 0.478E+02   -.404E-03 -.570E-01 -.475E+02   0.399E-03 0.391E-03 0.676E+00   -.171E-03 0.256E-03 0.668E-02
   -.425E+00 0.223E+02 0.154E+02   0.422E+00 -.224E+02 -.155E+02   -.662E-02 0.611E-04 0.438E-02   -.377E-03 -.990E-05 0.786E-04
   0.618E+00 -.223E+02 0.154E+02   -.616E+00 0.224E+02 -.155E+02   0.259E-02 0.505E-03 0.383E-02   0.152E-03 -.306E-03 -.739E-05
   -.148E+03 0.761E-01 0.221E+03   0.148E+03 -.641E-01 -.220E+03   -.720E+00 0.241E-02 0.115E+01   -.561E-02 0.104E-02 0.641E-02
   -.357E+02 0.611E+02 0.275E+02   0.358E+02 -.611E+02 -.277E+02   0.363E-01 -.399E-01 -.169E+00   0.478E-04 -.634E-03 0.109E-02
   -.356E+02 -.613E+02 0.275E+02   0.357E+02 0.613E+02 -.278E+02   0.538E-01 0.488E-01 -.163E+00   -.325E-04 0.139E-02 0.177E-02
   -.255E-01 -.328E-01 -.111E+03   0.300E-01 0.408E-01 0.112E+03   -.416E-02 -.663E-02 -.811E+00   0.178E-03 0.214E-03 0.102E-01
   0.114E+01 0.359E+02 0.773E+02   -.124E+01 -.352E+02 -.840E+02   0.930E-01 -.552E+00 0.580E+01   -.104E-02 0.801E-02 -.618E-02
   -.124E+01 -.360E+02 0.774E+02   0.135E+01 0.353E+02 -.841E+02   -.985E-01 0.543E+00 0.581E+01   0.105E-02 -.787E-02 -.609E-02
   0.352E+02 0.910E+00 0.853E+02   -.345E+02 -.988E+00 -.937E+02   -.652E+00 0.662E-01 0.734E+01   0.160E-02 0.413E-04 -.442E-02
   0.412E+01 0.168E+02 0.861E+02   -.345E+01 -.168E+02 -.931E+02   -.573E+00 -.545E-01 0.611E+01   -.204E-02 0.702E-03 -.640E-02
   0.433E+01 -.165E+02 0.857E+02   -.366E+01 0.163E+02 -.927E+02   -.569E+00 0.114E+00 0.610E+01   -.258E-02 -.128E-02 -.678E-02
   -.352E+02 -.892E+00 0.853E+02   0.345E+02 0.966E+00 -.937E+02   0.651E+00 -.629E-01 0.734E+01   -.174E-02 0.266E-03 -.439E-02
   -.434E+01 0.167E+02 0.857E+02   0.367E+01 -.165E+02 -.927E+02   0.569E+00 -.105E+00 0.611E+01   0.267E-02 0.125E-02 -.671E-02
   -.412E+01 -.169E+02 0.862E+02   0.345E+01 0.168E+02 -.932E+02   0.573E+00 0.538E-01 0.611E+01   0.196E-02 -.101E-02 -.636E-02
   0.397E+00 -.309E+03 -.213E+03   -.476E+00 0.327E+03 0.229E+03   0.710E-01 -.155E+02 -.140E+02   -.800E-03 -.365E-02 -.342E-02
   -.415E+00 0.309E+03 -.213E+03   0.493E+00 -.327E+03 0.229E+03   -.699E-01 0.155E+02 -.140E+02   0.102E-02 0.377E-02 -.347E-02
   -.147E-01 0.304E-01 -.119E+03   0.144E-01 -.325E-01 0.126E+03   0.107E-03 0.170E-02 -.652E+01   -.391E-04 -.129E-03 -.260E-02
   0.619E+02 -.186E+02 -.106E+03   -.637E+02 0.176E+02 0.113E+03   0.156E+01 0.907E+00 -.606E+01   0.819E-02 -.494E-03 -.525E-02
   0.620E+02 0.179E+02 -.106E+03   -.638E+02 -.167E+02 0.113E+03   0.155E+01 -.103E+01 -.602E+01   0.108E-01 0.176E-02 -.571E-02
   0.550E+01 -.466E+00 -.100E+03   -.560E+01 0.493E+00 0.107E+03   0.966E-01 -.212E-01 -.597E+01   0.321E-03 0.596E-03 -.291E-02
   -.619E+02 -.180E+02 -.106E+03   0.638E+02 0.168E+02 0.113E+03   -.155E+01 0.102E+01 -.602E+01   -.110E-01 -.147E-02 -.569E-02
   -.619E+02 0.186E+02 -.106E+03   0.637E+02 -.175E+02 0.113E+03   -.156E+01 -.916E+00 -.606E+01   -.819E-02 0.658E-03 -.521E-02
   -.549E+01 0.364E+00 -.100E+03   0.558E+01 -.379E+00 0.107E+03   -.956E-01 0.105E-01 -.599E+01   -.262E-03 -.915E-03 -.284E-02
   -.409E-01 -.968E-02 0.150E+03   0.460E-01 0.116E-01 -.152E+03   -.450E-02 -.190E-02 0.166E+01   -.859E-04 0.139E-03 -.911E-02
   0.292E+00 0.477E+02 -.749E+02   -.308E+00 -.477E+02 0.820E+02   0.136E-01 0.487E-01 -.622E+01   0.654E-03 0.173E-02 -.347E-02
   -.338E+00 -.476E+02 -.749E+02   0.353E+00 0.477E+02 0.820E+02   -.128E-01 -.467E-01 -.623E+01   -.579E-03 -.177E-02 -.339E-02
   0.380E+02 0.347E+00 -.461E+02   -.369E+02 -.376E+00 0.499E+02   -.926E+00 0.269E-01 -.331E+01   0.662E-02 -.801E-04 0.281E-02
   0.149E+02 0.163E+02 -.930E+02   -.152E+02 -.162E+02 0.100E+03   0.278E+00 -.741E-01 -.647E+01   0.110E-02 0.743E-03 0.357E-02
   0.145E+02 -.167E+02 -.930E+02   -.148E+02 0.166E+02 0.100E+03   0.241E+00 0.232E-01 -.648E+01   -.840E-03 0.150E-04 0.339E-02
   -.381E+02 -.328E+00 -.461E+02   0.370E+02 0.357E+00 0.500E+02   0.924E+00 -.268E-01 -.331E+01   -.664E-02 0.333E-03 0.283E-02
   -.145E+02 0.167E+02 -.930E+02   0.148E+02 -.166E+02 0.100E+03   -.240E+00 -.231E-01 -.648E+01   0.764E-03 -.239E-03 0.335E-02
   -.148E+02 -.163E+02 -.930E+02   0.151E+02 0.162E+02 0.100E+03   -.276E+00 0.764E-01 -.647E+01   -.969E-03 -.817E-03 0.347E-02
   0.264E+03 0.372E+00 0.120E+03   -.282E+03 -.482E+00 -.132E+03   0.156E+02 0.948E-01 0.106E+02   0.251E-02 0.149E-02 -.162E-01
   0.302E+02 0.382E+02 0.101E+03   -.309E+02 -.377E+02 -.109E+03   0.563E+00 -.429E+00 0.662E+01   0.314E-02 0.206E-02 -.341E-03
   0.300E+02 -.397E+02 0.101E+03   -.307E+02 0.393E+02 -.109E+03   0.552E+00 0.296E+00 0.660E+01   0.136E-02 0.145E-02 -.176E-02
   -.226E-01 0.197E-01 0.758E+02   0.260E-01 -.222E-01 -.795E+02   -.279E-02 0.207E-02 0.319E+01   -.981E-04 0.117E-03 0.165E-02
   -.215E+00 0.254E+02 0.102E+03   0.219E+00 -.262E+02 -.109E+03   0.115E-02 0.672E+00 0.638E+01   -.169E-04 0.891E-02 0.174E-02
   0.304E+00 -.254E+02 0.102E+03   -.312E+00 0.262E+02 -.109E+03   0.282E-02 -.669E+00 0.637E+01   -.704E-05 -.903E-02 0.172E-02
   -.264E+03 -.391E+00 0.120E+03   0.282E+03 0.496E+00 -.132E+03   -.156E+02 -.920E-01 0.106E+02   -.258E-02 -.982E-03 -.161E-01
   -.301E+02 0.397E+02 0.101E+03   0.307E+02 -.393E+02 -.109E+03   -.556E+00 -.295E+00 0.661E+01   -.119E-02 -.153E-02 -.182E-02
   -.303E+02 -.382E+02 0.101E+03   0.309E+02 0.377E+02 -.109E+03   -.565E+00 0.431E+00 0.663E+01   -.329E-02 -.210E-02 -.292E-03
   0.324E+02 -.360E+02 0.145E+03   -.323E+02 0.359E+02 -.152E+03   -.499E-01 0.132E-01 0.628E+01   -.364E-02 -.667E-02 0.695E-02
   0.322E+02 0.367E+02 0.145E+03   -.320E+02 -.367E+02 -.153E+03   -.843E-01 0.333E-01 0.629E+01   -.332E-02 0.748E-02 0.816E-02
   0.685E+01 -.120E+00 0.109E+03   -.668E+01 0.110E+00 -.117E+03   -.142E+00 0.149E-01 0.622E+01   0.160E-02 -.318E-03 0.219E-02
   -.214E-01 -.811E+01 0.112E+03   0.255E-01 0.800E+01 -.119E+03   -.290E-02 0.108E+00 0.637E+01   0.467E-03 0.309E-02 0.445E-02
   0.191E-01 0.807E+01 0.112E+03   -.194E-01 -.796E+01 -.119E+03   -.748E-03 -.112E+00 0.637E+01   -.530E-03 -.293E-02 0.443E-02
   0.127E+00 -.545E-01 0.106E+03   -.135E+00 0.589E-01 -.113E+03   0.853E-02 -.475E-02 0.623E+01   -.247E-03 -.431E-04 0.482E-03
   -.321E+02 -.367E+02 0.145E+03   0.320E+02 0.367E+02 -.153E+03   0.858E-01 -.339E-01 0.628E+01   0.352E-02 -.735E-02 0.812E-02
   -.324E+02 0.360E+02 0.145E+03   0.323E+02 -.360E+02 -.153E+03   0.509E-01 -.740E-02 0.629E+01   0.367E-02 0.686E-02 0.685E-02
   -.683E+01 0.203E+00 0.109E+03   0.664E+01 -.198E+00 -.117E+03   0.150E+00 -.993E-02 0.622E+01   -.139E-02 0.543E-04 0.236E-02
   0.233E+02 0.124E+00 -.110E+03   -.235E+02 -.122E+00 0.120E+03   0.204E+00 -.408E-02 -.839E+01   -.904E-03 0.239E-03 0.362E-02
   0.691E+01 0.138E+02 -.847E+02   -.674E+01 -.131E+02 0.913E+02   -.145E+00 -.655E+00 -.578E+01   0.247E-02 -.569E-02 0.769E-02
   0.677E+01 -.142E+02 -.849E+02   -.659E+01 0.135E+02 0.915E+02   -.164E+00 0.632E+00 -.580E+01   0.314E-02 0.424E-02 0.861E-02
   -.220E-01 0.126E+00 -.109E+03   0.245E-01 -.139E+00 0.118E+03   -.239E-02 0.115E-01 -.763E+01   -.426E-04 0.110E-03 0.182E-02
   -.143E+00 0.661E+01 -.918E+02   0.165E+00 -.626E+01 0.988E+02   -.232E-01 -.329E+00 -.607E+01   0.201E-03 0.865E-03 0.576E-02
   0.404E+00 -.631E+01 -.919E+02   -.444E+00 0.593E+01 0.988E+02   0.404E-01 0.358E+00 -.607E+01   -.713E-03 -.885E-03 0.577E-02
   -.233E+02 -.406E-01 -.110E+03   0.235E+02 0.320E-01 0.120E+03   -.204E+00 0.899E-02 -.839E+01   0.102E-02 -.287E-04 0.383E-02
   -.673E+01 0.142E+02 -.849E+02   0.654E+01 -.135E+02 0.915E+02   0.173E+00 -.635E+00 -.580E+01   -.293E-02 -.410E-02 0.867E-02
   -.683E+01 -.139E+02 -.847E+02   0.665E+01 0.131E+02 0.912E+02   0.155E+00 0.657E+00 -.577E+01   -.205E-02 0.552E-02 0.761E-02
   0.446E+02 -.420E+02 -.135E+03   -.460E+02 0.420E+02 0.142E+03   0.123E+01 -.142E-01 -.627E+01   0.179E-02 0.471E-02 0.279E-02
   0.432E+02 0.414E+02 -.135E+03   -.444E+02 -.413E+02 0.142E+03   0.106E+01 -.444E-01 -.624E+01   0.213E-02 -.492E-02 0.313E-04
   0.934E+01 0.405E+00 -.110E+03   -.997E+01 -.438E+00 0.118E+03   0.526E+00 0.278E-01 -.658E+01   -.421E-02 0.181E-03 0.228E-02
   0.129E+01 -.716E+01 -.119E+03   -.140E+01 0.679E+01 0.128E+03   0.923E-01 0.310E+00 -.724E+01   0.767E-04 0.662E-02 -.405E-02
   -.121E+01 0.712E+01 -.119E+03   0.132E+01 -.675E+01 0.128E+03   -.890E-01 -.313E+00 -.724E+01   -.163E-03 -.650E-02 -.419E-02
   0.219E+00 -.442E-01 -.108E+03   -.236E+00 0.480E-01 0.115E+03   0.147E-01 -.355E-02 -.656E+01   -.240E-03 -.778E-04 -.422E-03
   -.432E+02 -.414E+02 -.135E+03   0.444E+02 0.413E+02 0.142E+03   -.105E+01 0.441E-01 -.624E+01   -.198E-02 0.508E-02 -.256E-03
   -.446E+02 0.421E+02 -.135E+03   0.460E+02 -.421E+02 0.142E+03   -.122E+01 0.150E-01 -.626E+01   -.173E-02 -.467E-02 0.269E-02
   -.928E+01 -.400E+00 -.110E+03   0.990E+01 0.432E+00 0.118E+03   -.515E+00 -.260E-01 -.657E+01   0.435E-02 -.483E-03 0.243E-02
   -.244E+00 -.410E+02 0.586E+02   0.253E+00 0.423E+02 -.621E+02   -.579E-02 -.113E+01 0.304E+01   -.417E-03 -.228E-02 0.275E-02
   0.211E+00 0.410E+02 0.587E+02   -.219E+00 -.423E+02 -.622E+02   0.551E-02 0.113E+01 0.304E+01   0.537E-03 0.236E-02 0.300E-02
   -.359E+00 0.192E-01 0.103E+03   0.392E+00 -.218E-01 -.111E+03   -.273E-01 0.270E-02 0.638E+01   0.803E-04 -.781E-04 0.898E-03
   0.216E+02 -.198E+02 0.108E+03   -.224E+02 0.204E+02 -.116E+03   0.689E+00 -.539E+00 0.740E+01   -.221E-03 -.959E-03 0.154E-02
   0.220E+02 0.198E+02 0.108E+03   -.228E+02 -.204E+02 -.116E+03   0.719E+00 0.541E+00 0.738E+01   0.571E-03 0.782E-03 0.308E-02
   0.687E+01 -.227E+00 0.103E+03   -.705E+01 0.256E+00 -.110E+03   0.167E+00 -.297E-01 0.648E+01   0.302E-02 0.537E-03 0.433E-02
   -.219E+02 -.199E+02 0.108E+03   0.227E+02 0.205E+02 -.116E+03   -.713E+00 -.547E+00 0.738E+01   -.456E-03 -.522E-03 0.316E-02
   -.216E+02 0.198E+02 0.108E+03   0.224E+02 -.204E+02 -.116E+03   -.686E+00 0.532E+00 0.740E+01   0.987E-04 0.930E-03 0.152E-02
   -.767E+01 0.154E+00 0.103E+03   0.794E+01 -.176E+00 -.110E+03   -.251E+00 0.239E-01 0.646E+01   -.315E-02 -.710E-03 0.475E-02
 -----------------------------------------------------------------------------------------------
   0.480E-01 -.184E-01 0.139E+02   -.237E-12 0.355E-13 -.639E-12   0.153E-01 -.408E-02 -.242E+01   -.606E-04 -.813E-03 0.210E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00086      5.64405      2.39011         0.004660     -0.045622      0.012403
     -0.00077      9.45103      2.39018        -0.002411      0.040568      0.013622
      3.83025      1.89003      2.34048        -0.004053     -0.002769      0.027927
      3.76944      5.67050      2.39862         0.016710     -0.054145      0.029851
      3.76762      9.42844      2.39872         0.024918      0.065255      0.029099
      7.49131      1.88405      2.34053         0.002800      0.016167      0.027636
      7.55373      5.66707      2.39869        -0.023872     -0.072073      0.029871
      7.55189      9.42502      2.39864        -0.016202      0.054816      0.031362
     -0.00354     -0.08078      0.12109        -0.000862      0.045211      0.002742
      0.00322      3.85496      0.12056        -0.000811     -0.049091      0.005781
     -0.00010      7.54769     -0.01518         0.001225      0.000301      0.033408
      3.75467     -0.01048     -0.02170         0.004214      0.006324      0.028568
      3.76013      3.78482     -0.02195         0.014973     -0.002141      0.025870
      3.77291      7.54810     -0.00427         0.028820     -0.006463     -0.026119
      7.56111     -0.01094     -0.02188        -0.013574      0.001816      0.023237
      7.56660      3.78423     -0.02187        -0.002105     -0.004666      0.030103
      7.54859      7.54715     -0.00370        -0.029335      0.007264     -0.032684
      1.84988     -0.02622      7.20186        -0.002700     -0.038267     -0.026501
      1.85279      3.80188      7.20064        -0.016310      0.020587     -0.010568
      1.88555      7.54751      7.18453        -0.016908      0.004369     -0.013497
      5.66005     -0.01505      7.20467        -0.011822     -0.041459      0.000620
      5.66109      3.78839      7.20461         0.013376      0.036347      0.004357
      5.66209      7.54717      7.18884         0.008476     -0.001405     -0.007295
      9.46862     -0.02841      7.20081         0.014688     -0.016731     -0.010675
      9.47138      3.80008      7.20156        -0.001166      0.040395     -0.023430
      9.43703      7.54791      7.18445         0.008148     -0.010861     -0.014745
      1.98090      1.88694      4.85879        -0.062381     -0.004945     -0.007382
      1.88663      5.66343      4.78135        -0.024188     -0.036193      0.000148
      1.88541      9.43185      4.78219        -0.015787      0.049354      0.003908
      5.66070      1.88693      4.84330         0.000546     -0.001452     -0.024337
      5.66103      5.66020      4.79170         0.005701     -0.001640      0.001641
      5.66031      9.43501      4.79180        -0.009517      0.002266      0.002049
      9.34061      1.88671      4.85895         0.063014      0.004428     -0.007369
      9.43598      5.66330      4.78198         0.017010     -0.047024      0.007719
      9.43475      9.43183      4.78126         0.023769      0.034138     -0.000401
      0.00007      1.88700      0.16700        -0.000216      0.000616     -0.033211
     -0.00270      5.71007      0.37317         0.000892      0.047459     -0.040258
      0.00274      9.38521      0.37336        -0.001118     -0.046218     -0.041295
      3.81450      1.88824      0.38985        -0.009675     -0.001909     -0.010307
      3.79270      5.66193      0.42190         0.011183      0.011174      0.007193
      3.79001      9.43479      0.42021         0.011906     -0.002136      0.021756
      7.50691      1.88562      0.38987         0.009357      0.002591     -0.010496
      7.53140      5.66054      0.42015        -0.012004      0.000843      0.023238
      7.52871      9.43335      0.42189        -0.011220     -0.010362      0.008462
     -0.00658     -0.07482      1.91565         0.001427     -0.000403     -0.031985
      0.00638      3.84848      1.91538        -0.001713      0.004419     -0.033488
     -0.00004      7.54759      1.95145        -0.000328     -0.000149      0.020733
      3.69880      0.01787      1.99199        -0.018045     -0.046924     -0.002512
      3.70101      3.75912      1.99228        -0.025441      0.029866      0.007169
      3.77190      7.54904      1.98716         0.016981      0.003316      0.006503
      7.62040      0.01472      1.99228         0.025228     -0.029437      0.008108
      7.62261      3.75601      1.99193         0.017635      0.047366     -0.002129
      7.54949      7.54627      1.98709        -0.016822     -0.003464      0.007576
     -0.00005      1.88693      4.61715        -0.000224      0.000006      0.031454
      0.00078      5.65741      4.38746        -0.000361     -0.004011     -0.008925
     -0.00081      9.43770      4.38757         0.000670      0.004722     -0.009337
      3.79537      1.88667      4.37083         0.032263      0.001912      0.007034
      3.78192      5.66954      4.37744         0.008836      0.009468      0.003966
      3.78003      9.42831      4.37757         0.013226     -0.017243     -0.004696
      7.52600      1.88717      4.37081        -0.030882     -0.001718      0.007495
      7.54135      5.66696      4.37753        -0.013088      0.017257     -0.005234
      7.53948      9.42568      4.37744        -0.009311     -0.008927      0.003646
      1.87704      1.88570      2.77560        -0.008788      0.001395      0.029428
      1.89612      5.68024      2.81682        -0.013340      0.003439     -0.009609
      1.89396      9.42105      2.81703        -0.005766     -0.018747     -0.013303
      5.66071      1.88693      2.80330         0.000074      0.000128     -0.028757
      5.66147      5.62892      2.80223         0.004814     -0.019199     -0.018097
      5.65996      9.46636      2.80225        -0.004991      0.019439     -0.018272
      9.44435      1.88814      2.77568         0.009348     -0.001494      0.028971
      9.42744      5.67419      2.81699         0.004751      0.019210     -0.013730
      9.42525      9.41494      2.81687         0.013398     -0.003157     -0.009856
      1.92132     -0.00411      5.19164         0.031690     -0.030769      0.004399
      1.92400      3.77912      5.19056         0.028530      0.025945      0.004180
      1.89580      7.54774      5.20770         0.012491      0.006445     -0.012596
      5.66076     -0.00202      5.21226         0.001220      0.017124      0.011450
      5.66065      3.77582      5.21226        -0.001860     -0.017023      0.011353
      5.66082      7.54758      5.20624         0.001908     -0.000978     -0.005688
      9.39738     -0.00543      5.19065        -0.028543     -0.025012      0.003827
      9.40005      3.77797      5.19171        -0.031949      0.030315      0.003068
      9.42562      7.54756      5.20767        -0.011987     -0.006980     -0.013335
      1.88877      1.88776      6.76245         0.017426     -0.002706      0.079664
      1.88179      5.66102      6.77876         0.007404     -0.027389     -0.019113
      1.88089      9.43469      6.77961         0.003933      0.031561     -0.023199
      5.66070      1.88688      6.77921        -0.000369      0.000409      0.020446
      5.66198      5.66057      6.78016        -0.004815     -0.024583     -0.011124
      5.65958      9.43462      6.78016         0.005060      0.023292     -0.011229
      9.43258      1.88599      6.76246        -0.017986      0.002013      0.078879
      9.44047      5.66070      6.77963        -0.004144     -0.032870     -0.024890
      9.43955      9.43414      6.77885        -0.007235      0.029858     -0.019232
      1.88511     -0.04244      9.16648        -0.005977     -0.018508     -0.023910
      1.88802      3.81990      9.16616        -0.012255      0.015085     -0.029640
      1.90112      7.54619      9.15587        -0.041474     -0.001370      0.014608
      5.66001     -0.02572      9.17405        -0.009886     -0.004445     -0.013962
      5.66138      3.79954      9.17401         0.008347      0.004284     -0.014671
      5.66094      7.54762      9.16544         0.000098     -0.000238     -0.004278
      9.43337     -0.04606      9.16641         0.012362     -0.015360     -0.030363
      9.43613      3.81633      9.16632         0.006235      0.018572     -0.023232
      9.42022      7.54912      9.15577         0.043268      0.001804      0.016422
     -0.00156      0.02343      7.55829         0.002266      0.010763      0.010802
      0.00143      3.75042      7.55824        -0.001955     -0.010999      0.010334
     -0.00004      7.54763      7.57338         0.001906      0.000474      0.015551
      3.76972      0.01095      7.60316         0.015579      0.013308     -0.003110
      3.77169      3.76368      7.60359         0.014191     -0.012443     -0.015346
      3.77696      7.54839      7.59577         0.015957     -0.004634     -0.005959
      7.54971      0.01012      7.60372        -0.014377      0.012464     -0.015350
      7.55162      3.76296      7.60303        -0.016649     -0.013903     -0.002697
      7.54478      7.54685      7.59560        -0.016112      0.004706     -0.006212
 -----------------------------------------------------------------------------------
    total drift:                                0.014953     -0.008947     -0.176622


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01119313 eV

  energy  without entropy=    -1173.01119313  energy(sigma->0) =    -1173.01119313
 
 d Force = 0.4202302E-03[-0.417E-04, 0.882E-03]  d Energy = 0.4146335E-03 0.560E-05
 d Force =-0.1651228E+01[-0.166E+01,-0.164E+01]  d Ewald  =-0.1651220E+01-0.744E-05


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


    POTLOK:  cpu time    2.6872: real time    2.7716


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




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


    WAVPRE:  cpu time    0.0380: real time   11.3239
    FEWALD:  cpu time    0.0041: real time    0.0042

 real space projection operators:
  total allocation   :      26262.14 KBytes
  max/ min on nodes  :       2195.56       2175.80

    ORTHCH:  cpu time    0.3350: real time    0.3355
     LOOP+:  cpu time  428.8163: real time  445.4455


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


    POTLOK:  cpu time    0.3192: real time    2.4273
    SETDIJ:  cpu time    2.4423: real time    2.4456
     EDDAV:  cpu time   58.7042: real time   59.3642
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1727: real time    0.1871
    MIXING:  cpu time    0.0031: real time    0.0031
    --------------------------------------------
      LOOP:  cpu time   61.6425: real time   64.4283

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1424432E-01  (-0.8279570E-01)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9562883 magnetization       0.8740690

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.48390523
  -exchange      EXHF   =      2657.74557305
  -V(xc)+E(xc)   XCENC  =      3212.54555882
  PAW double counting   =    103456.88090693  -102504.76044276
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24316827
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1172.99695342 eV

  energy without entropy =    -1172.99695342  energy(sigma->0) =    -1172.99695342
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3503: real time    0.3578
    SETDIJ:  cpu time    2.4524: real time    2.4675
     EDDAV:  cpu time   57.9486: real time   58.5047
       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   60.8714: real time   61.4501

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1609462E-01  (-0.7672252E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9563553 magnetization       0.8741662

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.45246488
  -exchange      EXHF   =      2657.74291429
  -V(xc)+E(xc)   XCENC  =      3212.54262329
  PAW double counting   =    103456.31346721  -102504.19772492
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.28038707
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01304804 eV

  energy without entropy =    -1173.01304804  energy(sigma->0) =    -1173.01304804
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3179: real time    0.3183
    SETDIJ:  cpu time    2.4377: real time    2.4423
     EDDAV:  cpu time   60.7274: real time   62.5262
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1224: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.6078: real time   65.4136

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.1006253E-02  (-0.7504591E-03)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566946 magnetization       0.8741771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.48772038
  -exchange      EXHF   =      2657.74388395
  -V(xc)+E(xc)   XCENC  =      3212.54221788
  PAW double counting   =    103455.61304877  -102503.49614511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.24786344
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01405430 eV

  energy without entropy =    -1173.01405430  energy(sigma->0) =    -1173.01405430
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3223
    SETDIJ:  cpu time    2.4252: real time    2.4463
     EDDAV:  cpu time   58.1578: real time   58.4354
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1237: real time    0.1237
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.0265: real time   61.3301

 eigenvalue-minimisations  :  2864
 total energy-change (2. order) : 0.5933527E-04  (-0.5953795E-04)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566489 magnetization       0.8742549

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.51613821
  -exchange      EXHF   =      2657.74104372
  -V(xc)+E(xc)   XCENC  =      3212.54154827
  PAW double counting   =    103455.14134204  -102503.02725174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.21306308
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01399496 eV

  energy without entropy =    -1173.01399496  energy(sigma->0) =    -1173.01399496
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3274: real time    0.3278
    SETDIJ:  cpu time    2.4612: real time    2.4618
     EDDAV:  cpu time   60.3897: real time   60.8646
       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   63.3031: real time   63.7790

 eigenvalue-minimisations  :  2760
 total energy-change (2. order) : 0.1850938E-04  (-0.1128049E-04)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566295 magnetization       0.8743627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.52881518
  -exchange      EXHF   =      2657.73970185
  -V(xc)+E(xc)   XCENC  =      3212.54114192
  PAW double counting   =    103454.90374054  -102502.79164295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.19662667
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01397645 eV

  energy without entropy =    -1173.01397645  energy(sigma->0) =    -1173.01397645
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     24(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3228: real time    0.3233
    SETDIJ:  cpu time    2.4417: real time    2.4424
     EDDAV:  cpu time   56.2347: real time   56.7382
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.0000: real time   59.5047

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.2293411E-05  (-0.3059952E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566295 magnetization       0.8743627

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.49859884
  -Hartree energ DENC   =    -26130.53537139
  -exchange      EXHF   =      2657.73986798
  -V(xc)+E(xc)   XCENC  =      3212.54103408
  PAW double counting   =    103454.74660400  -102502.63623420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18839867
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01397416 eV

  energy without entropy =    -1173.01397416  energy(sigma->0) =    -1173.01397416
  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 -72.2180       2 -72.2177       3 -72.4431       4 -72.5246       5 -72.5238
       6 -72.4434       7 -72.5245       8 -72.5239       9 -72.0734      10 -72.0739
      11 -72.2699      12 -72.5170      13 -72.5192      14 -72.5157      15 -72.5183
      16 -72.5181      17 -72.5167      18 -72.5028      19 -72.5034      20 -72.5017
      21 -72.5187      22 -72.5192      23 -72.5049      24 -72.5034      25 -72.5035
      26 -72.5029      27 -72.5559      28 -72.5062      29 -72.5064      30 -72.5660
      31 -72.5137      32 -72.5135      33 -72.5558      34 -72.5069      35 -72.5060
      36 -65.0300      37 -64.1795      38 -64.1786      39 -64.2538      40 -64.2094
      41 -64.2083      42 -64.2543      43 -64.2092      44 -64.2091      45 -63.8946
      46 -63.8951      47 -63.7955      48 -64.2572      49 -64.2640      50 -64.2171
      51 -64.2618      52 -64.2600      53 -64.2180      54 -65.1936      55 -64.1370
      56 -64.1364      57 -64.3537      58 -64.1781      59 -64.1782      60 -64.3534
      61 -64.1780      62 -64.1773      63 -65.1066      64 -64.1819      65 -64.1795
      66 -64.3788      67 -64.1774      68 -64.1766      69 -65.1063      70 -64.1797
      71 -64.1812      72 -64.1816      73 -64.1823      74 -64.1696      75 -64.1980
      76 -64.1980      77 -64.1847      78 -64.1823      79 -64.1825      80 -64.1702
      81 -64.3754      82 -64.2348      83 -64.2325      84 -64.2719      85 -64.2230
      86 -64.2219      87 -64.3757      88 -64.2334      89 -64.2357      90 -64.1645
      91 -64.1620      92 -64.1607      93 -64.1542      94 -64.1548      95 -64.1784
      96 -64.1616      97 -64.1657      98 -64.1619      99 -64.1100     100 -64.1095
     101 -64.1470     102 -64.1843     103 -64.1882     104 -64.1727     105 -64.1870
     106 -64.1852     107 -64.1797
 
 
 
 E-fermi :   2.3900     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3899575811

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5346      1.00000
      2     -58.5080      1.00000
      3     -58.5071      1.00000
      4     -58.5042      1.00000
      5     -58.5001      1.00000
      6     -58.4973      1.00000
      7     -58.4913      1.00000
      8     -58.4907      1.00000
      9     -58.4861      1.00000
     10     -58.4820      1.00000
     11     -58.4819      1.00000
     12     -58.4785      1.00000
     13     -58.4776      1.00000
     14     -58.4765      1.00000
     15     -58.4750      1.00000
     16     -58.4745      1.00000
     17     -58.4710      1.00000
     18     -58.4686      1.00000
     19     -58.4683      1.00000
     20     -58.4679      1.00000
     21     -58.4628      1.00000
     22     -58.4597      1.00000
     23     -58.4584      1.00000
     24     -58.4550      1.00000
     25     -58.4536      1.00000
     26     -58.4532      1.00000
     27     -58.4489      1.00000
     28     -58.4482      1.00000
     29     -58.3998      1.00000
     30     -58.3986      1.00000
     31     -58.2529      1.00000
     32     -58.1967      1.00000
     33     -58.1956      1.00000
     34     -58.0576      1.00000
     35     -58.0567      1.00000
     36     -33.3344      1.00000
     37     -33.3236      1.00000
     38     -33.3229      1.00000
     39     -33.3171      1.00000
     40     -33.3116      1.00000
     41     -33.3078      1.00000
     42     -33.2905      1.00000
     43     -33.2887      1.00000
     44     -33.2843      1.00000
     45     -33.2641      1.00000
     46     -33.2610      1.00000
     47     -33.2561      1.00000
     48     -33.2543      1.00000
     49     -33.2410      1.00000
     50     -33.2405      1.00000
     51     -33.2375      1.00000
     52     -33.2338      1.00000
     53     -33.2295      1.00000
     54     -33.2118      1.00000
     55     -33.2094      1.00000
     56     -33.2052      1.00000
     57     -33.1968      1.00000
     58     -33.1939      1.00000
     59     -33.1903      1.00000
     60     -33.1816      1.00000
     61     -33.1777      1.00000
     62     -33.1712      1.00000
     63     -33.1451      1.00000
     64     -33.1437      1.00000
     65     -33.1323      1.00000
     66     -33.1310      1.00000
     67     -33.1304      1.00000
     68     -33.1257      1.00000
     69     -33.1224      1.00000
     70     -33.1195      1.00000
     71     -33.1127      1.00000
     72     -33.1103      1.00000
     73     -33.1077      1.00000
     74     -33.1035      1.00000
     75     -33.1025      1.00000
     76     -33.1006      1.00000
     77     -33.1001      1.00000
     78     -33.0937      1.00000
     79     -33.0901      1.00000
     80     -33.0899      1.00000
     81     -33.0887      1.00000
     82     -33.0868      1.00000
     83     -33.0846      1.00000
     84     -33.0809      1.00000
     85     -33.0796      1.00000
     86     -33.0763      1.00000
     87     -33.0722      1.00000
     88     -33.0709      1.00000
     89     -33.0501      1.00000
     90     -33.0487      1.00000
     91     -33.0454      1.00000
     92     -33.0427      1.00000
     93     -33.0410      1.00000
     94     -33.0365      1.00000
     95     -33.0343      1.00000
     96     -33.0276      1.00000
     97     -33.0229      1.00000
     98     -33.0218      1.00000
     99     -33.0167      1.00000
    100     -33.0040      1.00000
    101     -33.0012      1.00000
    102     -32.9980      1.00000
    103     -32.9901      1.00000
    104     -32.9873      1.00000
    105     -32.9869      1.00000
    106     -32.9797      1.00000
    107     -32.9749      1.00000
    108     -32.9738      1.00000
    109     -32.9734      1.00000
    110     -32.9708      1.00000
    111     -32.9673      1.00000
    112     -32.9620      1.00000
    113     -32.9605      1.00000
    114     -32.9516      1.00000
    115     -32.9512      1.00000
    116     -32.9505      1.00000
    117     -32.9501      1.00000
    118     -32.9496      1.00000
    119     -32.9364      1.00000
    120     -32.9359      1.00000
    121     -32.9325      1.00000
    122     -32.9214      1.00000
    123     -32.9150      1.00000
    124     -32.9114      1.00000
    125     -32.9108      1.00000
    126     -32.9029      1.00000
    127     -32.8978      1.00000
    128     -32.8975      1.00000
    129     -32.8940      1.00000
    130     -32.8310      1.00000
    131     -32.8034      1.00000
    132     -32.7961      1.00000
    133     -32.7442      1.00000
    134     -32.7409      1.00000
    135     -32.6875      1.00000
    136     -32.6798      1.00000
    137     -32.6299      1.00000
    138     -32.6277      1.00000
    139     -32.6241      1.00000
    140     -32.6134      1.00000
    141     -17.4145      1.00000
    142     -17.1316      1.00000
    143     -17.0722      1.00000
    144     -17.0102      1.00000
    145     -16.8811      1.00000
    146     -16.8094      1.00000
    147     -16.7541      1.00000
    148     -16.7535      1.00000
    149     -16.6776      1.00000
    150     -16.6184      1.00000
    151     -16.6176      1.00000
    152     -16.5791      1.00000
    153     -16.5491      1.00000
    154     -16.4070      1.00000
    155     -16.3195      1.00000
    156     -16.3190      1.00000
    157     -16.2593      1.00000
    158     -16.2551      1.00000
    159     -16.1052      1.00000
    160     -16.0913      1.00000
    161     -16.0365      1.00000
    162     -16.0163      1.00000
    163     -16.0075      1.00000
    164     -15.9939      1.00000
    165     -15.9864      1.00000
    166     -15.9836      1.00000
    167     -15.9771      1.00000
    168     -15.9624      1.00000
    169     -15.9553      1.00000
    170     -15.9399      1.00000
    171     -15.9235      1.00000
    172     -15.9103      1.00000
    173     -15.9103      1.00000
    174     -15.9034      1.00000
    175     -15.8952      1.00000
    176     -15.8915      1.00000
    177     -15.8793      1.00000
    178     -15.8677      1.00000
    179     -15.8577      1.00000
    180     -15.8359      1.00000
    181     -15.8155      1.00000
    182     -15.7629      1.00000
    183     -15.7553      1.00000
    184     -15.7269      1.00000
    185     -15.6930      1.00000
    186     -15.6927      1.00000
    187     -15.6845      1.00000
    188     -15.6634      1.00000
    189     -15.6406      1.00000
    190     -15.6333      1.00000
    191     -15.6299      1.00000
    192     -15.6040      1.00000
    193     -15.5975      1.00000
    194     -15.5914      1.00000
    195     -15.5698      1.00000
    196     -15.5646      1.00000
    197     -15.5520      1.00000
    198     -15.5514      1.00000
    199     -15.5500      1.00000
    200     -15.5347      1.00000
    201     -15.5246      1.00000
    202     -15.5020      1.00000
    203     -15.4968      1.00000
    204     -15.4949      1.00000
    205     -15.4807      1.00000
    206     -15.4339      1.00000
    207     -15.4128      1.00000
    208     -15.3995      1.00000
    209     -15.3910      1.00000
    210     -15.3801      1.00000
    211     -15.1456      1.00000
    212     -15.0430      1.00000
    213      -3.0797      1.00000
    214      -3.0641      1.00000
    215      -3.0514      1.00000
    216      -3.0344      1.00000
    217      -3.0265      1.00000
    218      -3.0180      1.00000
    219      -2.9979      1.00000
    220      -2.9951      1.00000
    221      -2.9804      1.00000
    222      -2.9655      1.00000
    223      -2.9614      1.00000
    224      -2.9518      1.00000
    225      -2.9426      1.00000
    226      -2.9390      1.00000
    227      -2.9291      1.00000
    228      -2.9184      1.00000
    229      -2.8793      1.00000
    230      -2.8570      1.00000
    231      -2.8400      1.00000
    232      -2.8320      1.00000
    233      -2.7373      1.00000
    234      -2.7143      1.00000
    235      -2.6404      1.00000
    236      -2.6040      1.00000
    237      -2.5351      1.00000
    238      -2.4892      1.00000
    239      -2.4478      1.00000
    240      -2.4043      1.00000
    241      -2.3662      1.00000
    242      -2.3016      1.00000
    243      -2.2638      1.00000
    244      -2.2528      1.00000
    245      -2.2065      1.00000
    246      -2.0963      1.00000
    247      -2.0687      1.00000
    248      -2.0531      1.00000
    249      -2.0300      1.00000
    250      -2.0295      1.00000
    251      -1.9935      1.00000
    252      -1.9682      1.00000
    253      -1.9609      1.00000
    254      -1.9499      1.00000
    255      -1.9477      1.00000
    256      -1.9328      1.00000
    257      -1.9291      1.00000
    258      -1.9185      1.00000
    259      -1.9081      1.00000
    260      -1.9062      1.00000
    261      -1.8913      1.00000
    262      -1.8849      1.00000
    263      -1.8774      1.00000
    264      -1.8734      1.00000
    265      -1.8452      1.00000
    266      -1.8329      1.00000
    267      -1.8088      1.00000
    268      -1.8075      1.00000
    269      -1.8066      1.00000
    270      -1.7556      1.00000
    271      -1.7284      1.00000
    272      -1.6851      1.00000
    273      -1.6605      1.00000
    274      -1.6586      1.00000
    275      -1.6192      1.00000
    276      -1.5266      1.00000
    277      -1.5146      1.00000
    278      -1.4866      1.00000
    279      -1.4808      1.00000
    280      -1.4667      1.00000
    281      -1.4664      1.00000
    282      -1.4250      1.00000
    283      -1.4195      1.00000
    284      -1.3951      1.00000
    285      -1.3600      1.00000
    286      -1.3572      1.00000
    287      -1.3208      1.00000
    288      -1.3125      1.00000
    289      -1.2984      1.00000
    290      -1.2788      1.00000
    291      -1.2725      1.00000
    292      -1.2584      1.00000
    293      -1.2330      1.00000
    294      -1.2205      1.00000
    295      -1.2113      1.00000
    296      -1.2088      1.00000
    297      -1.1817      1.00000
    298      -1.1723      1.00000
    299      -1.1706      1.00000
    300      -1.1516      1.00000
    301      -1.1464      1.00000
    302      -1.1326      1.00000
    303      -1.1254      1.00000
    304      -1.1213      1.00000
    305      -1.1191      1.00000
    306      -1.0965      1.00000
    307      -1.0952      1.00000
    308      -1.0892      1.00000
    309      -1.0883      1.00000
    310      -1.0538      1.00000
    311      -1.0537      1.00000
    312      -1.0444      1.00000
    313      -1.0418      1.00000
    314      -1.0334      1.00000
    315      -1.0102      1.00000
    316      -1.0034      1.00000
    317      -1.0020      1.00000
    318      -0.9671      1.00000
    319      -0.9280      1.00000
    320      -0.8625      1.00000
    321      -0.8405      1.00000
    322      -0.8305      1.00000
    323      -0.8298      1.00000
    324      -0.7399      1.00000
    325      -0.7302      1.00000
    326      -0.7267      1.00000
    327      -0.5111      1.00000
    328      -0.5021      1.00000
    329      -0.4983      1.00000
    330      -0.3848      1.00000
    331      -0.3003      1.00000
    332      -0.2508      1.00000
    333      -0.2483      1.00000
    334      -0.2239      1.00000
    335      -0.1862      1.00000
    336      -0.1737      1.00000
    337      -0.1502      1.00000
    338      -0.1462      1.00000
    339      -0.1302      1.00000
    340      -0.1300      1.00000
    341      -0.1285      1.00000
    342      -0.1234      1.00000
    343      -0.1204      1.00000
    344      -0.1049      1.00000
    345      -0.0998      1.00000
    346      -0.0367      1.00000
    347      -0.0066      1.00000
    348       0.0041      1.00000
    349       0.0470      1.00000
    350       0.1179      1.00000
    351       0.2186      1.00000
    352       0.3085      1.00000
    353       0.3246      1.00000
    354       0.3713      1.00000
    355       0.3780      1.00000
    356       0.3922      1.00000
    357       0.4073      1.00000
    358       0.4181      1.00000
    359       0.4486      1.00000
    360       0.4505      1.00000
    361       0.4521      1.00000
    362       0.4608      1.00000
    363       0.4879      1.00000
    364       0.5157      1.00000
    365       0.5304      1.00000
    366       0.5382      1.00000
    367       0.5471      1.00000
    368       0.5673      1.00000
    369       0.6066      1.00000
    370       0.6409      1.00000
    371       0.6515      1.00000
    372       0.6828      1.00000
    373       0.6925      1.00000
    374       0.7399      1.00000
    375       0.7478      1.00000
    376       0.7886      1.00000
    377       0.8633      1.00000
    378       0.8654      1.00000
    379       0.9665      1.00000
    380       1.0080      1.00000
    381       1.0750      1.00000
    382       1.0880      1.00000
    383       1.0913      1.00000
    384       1.1158      1.00000
    385       1.1559      1.00000
    386       1.1716      1.00000
    387       1.1777      1.00000
    388       1.2199      1.00000
    389       1.2378      1.00000
    390       1.2554      1.00000
    391       1.2561      1.00000
    392       1.2642      1.00000
    393       1.2708      1.00000
    394       1.2785      1.00000
    395       1.2868      1.00000
    396       1.3022      1.00000
    397       1.3069      1.00000
    398       1.3261      1.00000
    399       1.3473      1.00000
    400       1.3694      1.00000
    401       1.3771      1.00000
    402       1.3778      1.00000
    403       1.4053      1.00000
    404       1.4166      1.00000
    405       1.4299      1.00000
    406       1.4424      1.00000
    407       1.4562      1.00000
    408       1.4570      1.00000
    409       1.4991      1.00000
    410       1.5237      1.00000
    411       1.5646      1.00000
    412       1.6398      1.00000
    413       1.6569      1.00000
    414       1.6751      1.00000
    415       1.7617      1.00000
    416       1.8373      1.00000
    417       1.8646      1.00000
    418       1.8678      1.00000
    419       1.8946      1.00000
    420       1.9081      1.00000
    421       1.9139      1.00000
    422       1.9442      1.00000
    423       2.0031      1.00000
    424       2.0105      1.00000
    425       2.0278      1.00000
    426       2.0342      1.00000
    427       2.0423      1.00000
    428       2.0502      1.00000
    429       5.9117      0.00000
    430       6.2817      0.00000
    431       6.3520      0.00000
    432       6.7172      0.00000
    433       6.8177      0.00000
    434       6.8435      0.00000
    435       6.8457      0.00000
    436       6.8896      0.00000
    437       6.9033      0.00000
    438       6.9092      0.00000
    439       6.9121      0.00000
    440       6.9270      0.00000
    441       7.0061      0.00000
    442       7.0062      0.00000
    443       7.0287      0.00000
    444       7.0337      0.00000
    445       7.0370      0.00000
    446       7.0492      0.00000
    447       7.0739      0.00000
    448       7.0903      0.00000
    449       7.1106      0.00000
    450       7.1210      0.00000
    451       7.1240      0.00000
    452       7.1288      0.00000
    453       7.1472      0.00000
    454       7.1554      0.00000
    455       7.1911      0.00000
    456       7.2053      0.00000
    457       7.2099      0.00000
    458       7.2216      0.00000
    459       7.2254      0.00000
    460       7.2571      0.00000
    461       7.2600      0.00000
    462       7.2711      0.00000
    463       7.2942      0.00000
    464       7.3203      0.00000
    465       7.3351      0.00000
    466       7.3411      0.00000
    467       7.3515      0.00000
    468       7.3821      0.00000
    469       7.3856      0.00000
    470       7.4258      0.00000
    471       7.4412      0.00000
    472       7.4418      0.00000
    473       7.4578      0.00000
    474       7.4592      0.00000
    475       7.4611      0.00000
    476       7.4653      0.00000
    477       7.4672      0.00000
    478       7.4793      0.00000
    479       7.4895      0.00000
    480       7.4990      0.00000
    481       7.5164      0.00000
    482       7.5287      0.00000
    483       7.5294      0.00000
    484       7.5306      0.00000
    485       7.5440      0.00000
    486       7.5688      0.00000
    487       7.6140      0.00000
    488       7.6315      0.00000
    489       7.6699      0.00000
    490       7.6833      0.00000
    491       7.7122      0.00000
    492       7.7327      0.00000
    493       7.7689      0.00000
    494       7.7703      0.00000
    495       7.7819      0.00000
    496       7.8123      0.00000
    497       7.8375      0.00000
    498       7.8715      0.00000
    499       7.8747      0.00000
    500       7.9036      0.00000
    501       7.9061      0.00000
    502       7.9505      0.00000
    503       7.9675      0.00000
    504       7.9830      0.00000
    505       7.9867      0.00000
    506       8.0432      0.00000
    507       8.0588      0.00000
    508       8.1588      0.00000
    509       8.1884      0.00000
    510       8.1925      0.00000
    511       8.2465      0.00000
    512       8.2578      0.00000
    513       8.3131      0.00000
    514       8.3502      0.00000
    515       8.3520      0.00000
    516       8.3616      0.00000
    517       8.3972      0.00000
    518       8.3988      0.00000
    519       8.4014      0.00000
    520       8.4132      0.00000
    521       8.4177      0.00000
    522       8.4324      0.00000
    523       8.4711      0.00000
    524       8.4872      0.00000
    525       8.4996      0.00000
    526       8.5292      0.00000
    527       8.5401      0.00000
    528       8.6103      0.00000
    529       8.6397      0.00000
    530       8.6422      0.00000
    531       8.6883      0.00000
    532       8.7379      0.00000
    533       8.7700      0.00000
    534       8.7725      0.00000
    535       8.8484      0.00000
    536       8.9159      0.00000
    537       9.0710      0.00000
    538       9.0831      0.00000
    539       9.0991      0.00000
    540       9.1342      0.00000
    541       9.1416      0.00000
    542       9.2048      0.00000
    543       9.2130      0.00000
    544       9.2527      0.00000
    545       9.2558      0.00000
    546       9.5857      0.00000
    547       9.6406      0.00000
    548       9.6900      0.00000
    549       9.7425      0.00000
    550       9.7447      0.00000
    551       9.7576      0.00000
    552       9.7614      0.00000
    553       9.8023      0.00000
    554       9.8244      0.00000
    555       9.8346      0.00000
    556       9.8362      0.00000
    557       9.8585      0.00000
    558       9.8928      0.00000
    559       9.9432      0.00000
    560       9.9846      0.00000
    561       9.9916      0.00000
    562      10.0333      0.00000
    563      10.0345      0.00000
    564      10.0525      0.00000
    565      10.0622      0.00000
    566      10.0725      0.00000
    567      10.1076      0.00000
    568      10.1414      0.00000
 Fermi energy:         2.3899575811

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5558      1.00000
      2     -58.5552      1.00000
      3     -58.5371      1.00000
      4     -58.5062      1.00000
      5     -58.5013      1.00000
      6     -58.4992      1.00000
      7     -58.4929      1.00000
      8     -58.4921      1.00000
      9     -58.4872      1.00000
     10     -58.4845      1.00000
     11     -58.4834      1.00000
     12     -58.4792      1.00000
     13     -58.4789      1.00000
     14     -58.4782      1.00000
     15     -58.4766      1.00000
     16     -58.4762      1.00000
     17     -58.4720      1.00000
     18     -58.4703      1.00000
     19     -58.4701      1.00000
     20     -58.4697      1.00000
     21     -58.4639      1.00000
     22     -58.4627      1.00000
     23     -58.4617      1.00000
     24     -58.4560      1.00000
     25     -58.4554      1.00000
     26     -58.4552      1.00000
     27     -58.4504      1.00000
     28     -58.4494      1.00000
     29     -58.4404      1.00000
     30     -58.4400      1.00000
     31     -58.2545      1.00000
     32     -58.1945      1.00000
     33     -58.1935      1.00000
     34     -58.0885      1.00000
     35     -58.0878      1.00000
     36     -33.3445      1.00000
     37     -33.3349      1.00000
     38     -33.3261      1.00000
     39     -33.3243      1.00000
     40     -33.3164      1.00000
     41     -33.3159      1.00000
     42     -33.3152      1.00000
     43     -33.2932      1.00000
     44     -33.2860      1.00000
     45     -33.2684      1.00000
     46     -33.2677      1.00000
     47     -33.2639      1.00000
     48     -33.2634      1.00000
     49     -33.2482      1.00000
     50     -33.2478      1.00000
     51     -33.2450      1.00000
     52     -33.2407      1.00000
     53     -33.2378      1.00000
     54     -33.2209      1.00000
     55     -33.2177      1.00000
     56     -33.2097      1.00000
     57     -33.2040      1.00000
     58     -33.2021      1.00000
     59     -33.1957      1.00000
     60     -33.1893      1.00000
     61     -33.1829      1.00000
     62     -33.1778      1.00000
     63     -33.1685      1.00000
     64     -33.1490      1.00000
     65     -33.1411      1.00000
     66     -33.1395      1.00000
     67     -33.1348      1.00000
     68     -33.1319      1.00000
     69     -33.1305      1.00000
     70     -33.1282      1.00000
     71     -33.1194      1.00000
     72     -33.1186      1.00000
     73     -33.1174      1.00000
     74     -33.1103      1.00000
     75     -33.1096      1.00000
     76     -33.1095      1.00000
     77     -33.1057      1.00000
     78     -33.1033      1.00000
     79     -33.0963      1.00000
     80     -33.0959      1.00000
     81     -33.0951      1.00000
     82     -33.0931      1.00000
     83     -33.0910      1.00000
     84     -33.0906      1.00000
     85     -33.0882      1.00000
     86     -33.0839      1.00000
     87     -33.0803      1.00000
     88     -33.0781      1.00000
     89     -33.0588      1.00000
     90     -33.0551      1.00000
     91     -33.0524      1.00000
     92     -33.0496      1.00000
     93     -33.0477      1.00000
     94     -33.0440      1.00000
     95     -33.0399      1.00000
     96     -33.0395      1.00000
     97     -33.0338      1.00000
     98     -33.0285      1.00000
     99     -33.0274      1.00000
    100     -33.0210      1.00000
    101     -33.0071      1.00000
    102     -33.0035      1.00000
    103     -32.9965      1.00000
    104     -32.9953      1.00000
    105     -32.9932      1.00000
    106     -32.9900      1.00000
    107     -32.9898      1.00000
    108     -32.9812      1.00000
    109     -32.9800      1.00000
    110     -32.9747      1.00000
    111     -32.9746      1.00000
    112     -32.9713      1.00000
    113     -32.9629      1.00000
    114     -32.9627      1.00000
    115     -32.9579      1.00000
    116     -32.9575      1.00000
    117     -32.9567      1.00000
    118     -32.9567      1.00000
    119     -32.9480      1.00000
    120     -32.9395      1.00000
    121     -32.9344      1.00000
    122     -32.9267      1.00000
    123     -32.9170      1.00000
    124     -32.9154      1.00000
    125     -32.9154      1.00000
    126     -32.9115      1.00000
    127     -32.9079      1.00000
    128     -32.9057      1.00000
    129     -32.8980      1.00000
    130     -32.8315      1.00000
    131     -32.8025      1.00000
    132     -32.7958      1.00000
    133     -32.7639      1.00000
    134     -32.7510      1.00000
    135     -32.7127      1.00000
    136     -32.6956      1.00000
    137     -32.6542      1.00000
    138     -32.6519      1.00000
    139     -32.6389      1.00000
    140     -32.6279      1.00000
    141     -17.2050      1.00000
    142     -16.8387      1.00000
    143     -16.8278      1.00000
    144     -16.7991      1.00000
    145     -16.7485      1.00000
    146     -16.6177      1.00000
    147     -16.5918      1.00000
    148     -16.5831      1.00000
    149     -16.5419      1.00000
    150     -16.5305      1.00000
    151     -16.4518      1.00000
    152     -16.3066      1.00000
    153     -16.3030      1.00000
    154     -16.2423      1.00000
    155     -16.1784      1.00000
    156     -16.0958      1.00000
    157     -16.0093      1.00000
    158     -16.0031      1.00000
    159     -15.9960      1.00000
    160     -15.9751      1.00000
    161     -15.9722      1.00000
    162     -15.9620      1.00000
    163     -15.9599      1.00000
    164     -15.9566      1.00000
    165     -15.9448      1.00000
    166     -15.9290      1.00000
    167     -15.9248      1.00000
    168     -15.9146      1.00000
    169     -15.9075      1.00000
    170     -15.9013      1.00000
    171     -15.8991      1.00000
    172     -15.8890      1.00000
    173     -15.8842      1.00000
    174     -15.8686      1.00000
    175     -15.8613      1.00000
    176     -15.8225      1.00000
    177     -15.8117      1.00000
    178     -15.7458      1.00000
    179     -15.7412      1.00000
    180     -15.7115      1.00000
    181     -15.6958      1.00000
    182     -15.6848      1.00000
    183     -15.6708      1.00000
    184     -15.6569      1.00000
    185     -15.6278      1.00000
    186     -15.6258      1.00000
    187     -15.6027      1.00000
    188     -15.5952      1.00000
    189     -15.5934      1.00000
    190     -15.5746      1.00000
    191     -15.5565      1.00000
    192     -15.5551      1.00000
    193     -15.5511      1.00000
    194     -15.5416      1.00000
    195     -15.5318      1.00000
    196     -15.5209      1.00000
    197     -15.5138      1.00000
    198     -15.4918      1.00000
    199     -15.4905      1.00000
    200     -15.4705      1.00000
    201     -15.4665      1.00000
    202     -15.4226      1.00000
    203     -15.4114      1.00000
    204     -15.3822      1.00000
    205     -15.3743      1.00000
    206     -15.3726      1.00000
    207     -15.0357      1.00000
    208     -15.0157      1.00000
    209     -14.8101      1.00000
    210     -14.6237      1.00000
    211     -14.6228      1.00000
    212     -14.4935      1.00000
    213      -3.0523      1.00000
    214      -3.0436      1.00000
    215      -3.0304      1.00000
    216      -3.0226      1.00000
    217      -3.0181      1.00000
    218      -3.0087      1.00000
    219      -2.9853      1.00000
    220      -2.9796      1.00000
    221      -2.9720      1.00000
    222      -2.9497      1.00000
    223      -2.9474      1.00000
    224      -2.9356      1.00000
    225      -2.9192      1.00000
    226      -2.9117      1.00000
    227      -2.8857      1.00000
    228      -2.8708      1.00000
    229      -2.8406      1.00000
    230      -2.8221      1.00000
    231      -2.8055      1.00000
    232      -2.7169      1.00000
    233      -2.7082      1.00000
    234      -2.5693      1.00000
    235      -2.5500      1.00000
    236      -2.4298      1.00000
    237      -2.3846      1.00000
    238      -2.3826      1.00000
    239      -2.3812      1.00000
    240      -2.3746      1.00000
    241      -2.2838      1.00000
    242      -2.2255      1.00000
    243      -2.2226      1.00000
    244      -2.2216      1.00000
    245      -2.0920      1.00000
    246      -2.0299      1.00000
    247      -1.9856      1.00000
    248      -1.9559      1.00000
    249      -1.9498      1.00000
    250      -1.9466      1.00000
    251      -1.9387      1.00000
    252      -1.9262      1.00000
    253      -1.9233      1.00000
    254      -1.9138      1.00000
    255      -1.9069      1.00000
    256      -1.9063      1.00000
    257      -1.9007      1.00000
    258      -1.8828      1.00000
    259      -1.8809      1.00000
    260      -1.8423      1.00000
    261      -1.8171      1.00000
    262      -1.8132      1.00000
    263      -1.8110      1.00000
    264      -1.7952      1.00000
    265      -1.7675      1.00000
    266      -1.7574      1.00000
    267      -1.7328      1.00000
    268      -1.6900      1.00000
    269      -1.6562      1.00000
    270      -1.6476      1.00000
    271      -1.6338      1.00000
    272      -1.6313      1.00000
    273      -1.6242      1.00000
    274      -1.5061      1.00000
    275      -1.4522      1.00000
    276      -1.4305      1.00000
    277      -1.4043      1.00000
    278      -1.3752      1.00000
    279      -1.3665      1.00000
    280      -1.3463      1.00000
    281      -1.3304      1.00000
    282      -1.3170      1.00000
    283      -1.2851      1.00000
    284      -1.2826      1.00000
    285      -1.2749      1.00000
    286      -1.2676      1.00000
    287      -1.2563      1.00000
    288      -1.2433      1.00000
    289      -1.2255      1.00000
    290      -1.2184      1.00000
    291      -1.2184      1.00000
    292      -1.2065      1.00000
    293      -1.1815      1.00000
    294      -1.1767      1.00000
    295      -1.1641      1.00000
    296      -1.1496      1.00000
    297      -1.1406      1.00000
    298      -1.1325      1.00000
    299      -1.1194      1.00000
    300      -1.1164      1.00000
    301      -1.0868      1.00000
    302      -1.0820      1.00000
    303      -1.0784      1.00000
    304      -1.0696      1.00000
    305      -1.0472      1.00000
    306      -1.0426      1.00000
    307      -1.0344      1.00000
    308      -1.0260      1.00000
    309      -1.0177      1.00000
    310      -1.0015      1.00000
    311      -1.0006      1.00000
    312      -0.9919      1.00000
    313      -0.9342      1.00000
    314      -0.9088      1.00000
    315      -0.9072      1.00000
    316      -0.8834      1.00000
    317      -0.8696      1.00000
    318      -0.8230      1.00000
    319      -0.8204      1.00000
    320      -0.7684      1.00000
    321      -0.7345      1.00000
    322      -0.6927      1.00000
    323      -0.5858      1.00000
    324      -0.5765      1.00000
    325      -0.5588      1.00000
    326      -0.3622      1.00000
    327      -0.2697      1.00000
    328      -0.2447      1.00000
    329      -0.2437      1.00000
    330      -0.2186      1.00000
    331      -0.2145      1.00000
    332      -0.1824      1.00000
    333      -0.1628      1.00000
    334      -0.1390      1.00000
    335      -0.1289      1.00000
    336      -0.1235      1.00000
    337      -0.1220      1.00000
    338      -0.1200      1.00000
    339      -0.1153      1.00000
    340      -0.0921      1.00000
    341      -0.0368      1.00000
    342      -0.0194      1.00000
    343       0.0224      1.00000
    344       0.0384      1.00000
    345       0.0991      1.00000
    346       0.1598      1.00000
    347       0.2136      1.00000
    348       0.3402      1.00000
    349       0.3828      1.00000
    350       0.3951      1.00000
    351       0.4262      1.00000
    352       0.4471      1.00000
    353       0.4482      1.00000
    354       0.4512      1.00000
    355       0.4537      1.00000
    356       0.4726      1.00000
    357       0.4835      1.00000
    358       0.4942      1.00000
    359       0.5388      1.00000
    360       0.5491      1.00000
    361       0.5561      1.00000
    362       0.5703      1.00000
    363       0.5869      1.00000
    364       0.6232      1.00000
    365       0.6694      1.00000
    366       0.6939      1.00000
    367       0.7155      1.00000
    368       0.7189      1.00000
    369       0.7880      1.00000
    370       0.7915      1.00000
    371       0.8009      1.00000
    372       0.8665      1.00000
    373       0.8669      1.00000
    374       0.9300      1.00000
    375       0.9706      1.00000
    376       1.0850      1.00000
    377       1.1039      1.00000
    378       1.1388      1.00000
    379       1.1675      1.00000
    380       1.1733      1.00000
    381       1.1799      1.00000
    382       1.2033      1.00000
    383       1.2380      1.00000
    384       1.2623      1.00000
    385       1.2639      1.00000
    386       1.2661      1.00000
    387       1.2695      1.00000
    388       1.2816      1.00000
    389       1.3032      1.00000
    390       1.3214      1.00000
    391       1.3250      1.00000
    392       1.3305      1.00000
    393       1.3314      1.00000
    394       1.3597      1.00000
    395       1.3748      1.00000
    396       1.3841      1.00000
    397       1.3899      1.00000
    398       1.4209      1.00000
    399       1.4519      1.00000
    400       1.4671      1.00000
    401       1.4794      1.00000
    402       1.5086      1.00000
    403       1.5478      1.00000
    404       1.5517      1.00000
    405       1.5816      1.00000
    406       1.5940      1.00000
    407       1.6294      1.00000
    408       1.6967      1.00000
    409       1.7037      1.00000
    410       1.7263      1.00000
    411       1.7782      1.00000
    412       1.8506      1.00000
    413       1.8653      1.00000
    414       1.9091      1.00000
    415       1.9145      1.00000
    416       1.9209      1.00000
    417       2.0006      1.00000
    418       2.0037      1.00000
    419       2.0175      1.00000
    420       2.0489      1.00000
    421       2.0961      1.00000
    422       2.1016      1.00000
    423       2.1250      1.00000
    424       2.1501      1.00000
    425       4.6735      0.00000
    426       4.7250      0.00000
    427       4.7442      0.00000
    428       4.7805      0.00000
    429       5.9102      0.00000
    430       6.2698      0.00000
    431       6.3728      0.00000
    432       6.7158      0.00000
    433       6.8124      0.00000
    434       6.8380      0.00000
    435       6.8542      0.00000
    436       6.8854      0.00000
    437       6.9048      0.00000
    438       6.9232      0.00000
    439       6.9255      0.00000
    440       6.9296      0.00000
    441       6.9983      0.00000
    442       7.0250      0.00000
    443       7.0272      0.00000
    444       7.0289      0.00000
    445       7.0412      0.00000
    446       7.0615      0.00000
    447       7.0813      0.00000
    448       7.0927      0.00000
    449       7.1215      0.00000
    450       7.1316      0.00000
    451       7.1324      0.00000
    452       7.1547      0.00000
    453       7.1550      0.00000
    454       7.1551      0.00000
    455       7.1923      0.00000
    456       7.2115      0.00000
    457       7.2219      0.00000
    458       7.2583      0.00000
    459       7.2604      0.00000
    460       7.2615      0.00000
    461       7.2802      0.00000
    462       7.2876      0.00000
    463       7.2892      0.00000
    464       7.3203      0.00000
    465       7.3398      0.00000
    466       7.3433      0.00000
    467       7.3486      0.00000
    468       7.3773      0.00000
    469       7.3910      0.00000
    470       7.4198      0.00000
    471       7.4427      0.00000
    472       7.4498      0.00000
    473       7.4611      0.00000
    474       7.4650      0.00000
    475       7.4652      0.00000
    476       7.4900      0.00000
    477       7.4994      0.00000
    478       7.5016      0.00000
    479       7.5069      0.00000
    480       7.5089      0.00000
    481       7.5139      0.00000
    482       7.5234      0.00000
    483       7.5390      0.00000
    484       7.5644      0.00000
    485       7.5708      0.00000
    486       7.5987      0.00000
    487       7.6607      0.00000
    488       7.6826      0.00000
    489       7.7056      0.00000
    490       7.7213      0.00000
    491       7.7671      0.00000
    492       7.7700      0.00000
    493       7.7715      0.00000
    494       7.7848      0.00000
    495       7.7870      0.00000
    496       7.8627      0.00000
    497       7.8810      0.00000
    498       7.8929      0.00000
    499       7.9021      0.00000
    500       7.9116      0.00000
    501       7.9217      0.00000
    502       7.9529      0.00000
    503       7.9970      0.00000
    504       8.0132      0.00000
    505       8.0549      0.00000
    506       8.0666      0.00000
    507       8.1632      0.00000
    508       8.1984      0.00000
    509       8.2086      0.00000
    510       8.2637      0.00000
    511       8.2699      0.00000
    512       8.3142      0.00000
    513       8.3294      0.00000
    514       8.3492      0.00000
    515       8.3581      0.00000
    516       8.3611      0.00000
    517       8.3960      0.00000
    518       8.4073      0.00000
    519       8.4105      0.00000
    520       8.4215      0.00000
    521       8.4238      0.00000
    522       8.4402      0.00000
    523       8.4729      0.00000
    524       8.4895      0.00000
    525       8.5021      0.00000
    526       8.5351      0.00000
    527       8.6137      0.00000
    528       8.6254      0.00000
    529       8.6660      0.00000
    530       8.6716      0.00000
    531       8.6915      0.00000
    532       8.7492      0.00000
    533       8.7729      0.00000
    534       8.7835      0.00000
    535       8.8569      0.00000
    536       8.9227      0.00000
    537       9.0704      0.00000
    538       9.0861      0.00000
    539       9.1146      0.00000
    540       9.1351      0.00000
    541       9.1416      0.00000
    542       9.2058      0.00000
    543       9.2253      0.00000
    544       9.2561      0.00000
    545       9.2853      0.00000
    546       9.6005      0.00000
    547       9.6404      0.00000
    548       9.7042      0.00000
    549       9.7462      0.00000
    550       9.7649      0.00000
    551       9.7684      0.00000
    552       9.7724      0.00000
    553       9.8163      0.00000
    554       9.8290      0.00000
    555       9.8375      0.00000
    556       9.8400      0.00000
    557       9.8582      0.00000
    558       9.8971      0.00000
    559       9.9600      0.00000
    560      10.0023      0.00000
    561      10.0089      0.00000
    562      10.0372      0.00000
    563      10.0430      0.00000
    564      10.0555      0.00000
    565      10.0673      0.00000
    566      10.0758      0.00000
    567      10.1101      0.00000
    568      10.1443      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
 -4.757 -19.258   0.013   0.012  -0.000  -0.016  -0.011   0.000
-19.258   7.215   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.164   0.012  -0.000   7.557  -0.009   0.000
  0.012   0.003   0.012 -23.226  -0.000  -0.009   7.600   0.000
 -0.000  -0.000  -0.000  -0.000 -23.236   0.000   0.000   7.607
 -0.016   0.002   7.557  -0.009   0.000   6.380   0.004  -0.000
 -0.011   0.002  -0.009   7.600   0.000   0.004   6.365  -0.000
  0.000  -0.000   0.000   0.000   7.607  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.008  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.759 -19.256   0.015   0.012  -0.000  -0.017  -0.012   0.000
-19.256   7.213   0.006   0.003  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.163   0.012  -0.000   7.556  -0.009   0.000
  0.012   0.003   0.012 -23.225  -0.000  -0.009   7.599   0.000
 -0.000  -0.000  -0.000  -0.000 -23.235   0.000   0.000   7.606
 -0.017   0.002   7.556  -0.009   0.000   6.380   0.004  -0.000
 -0.012   0.002  -0.009   7.599   0.000   0.004   6.366  -0.000
  0.000  -0.000   0.000   0.000   7.606  -0.000  -0.000   6.359
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.007   0.030   0.014  -0.000  -0.013  -0.010   0.000
 -0.008  -0.010  -0.014   0.009   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.530  -0.003  -0.000   0.000  -0.038  -0.002   0.000  -0.002   0.190  -0.196   0.000  -0.158   0.001  -0.117   0.120
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.014  -0.000   0.056  -0.000   0.003  -0.013
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.050  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.003  -0.431   0.072   0.001   0.146  -0.002   0.271  -0.041
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.035   0.036  -0.001   0.275  -0.001   0.023  -0.020
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.005   0.001  -0.001   0.317  -0.001   0.001  -0.001   0.001
 -0.000  -0.002   0.000   0.000   0.004   0.003   0.001  -0.005   2.829  -0.006   0.003   0.187   0.023  -1.677   0.004  -0.002
  0.015   0.190  -0.069  -0.005   0.000  -0.431  -0.035   0.001  -0.006   3.913  -0.235  -0.003  -0.518   0.004  -2.431   0.133
 -0.007  -0.196   0.015   0.014  -0.000   0.072   0.036  -0.001   0.003  -0.235   8.579   0.007   0.247  -0.002   0.131  -5.567
 -0.000   0.000   0.000  -0.000   0.050   0.001  -0.001   0.317   0.187  -0.003   0.007   3.284   0.004  -0.117   0.002  -0.005
 -0.022  -0.158   0.032   0.056  -0.000   0.146   0.275  -0.001   0.023  -0.518   0.247   0.004   9.941  -0.016   0.328  -0.149
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.001  -1.677   0.004  -0.002  -0.117  -0.016   0.996  -0.003   0.001
 -0.013  -0.117   0.062   0.003  -0.000   0.271   0.023  -0.001   0.004  -2.431   0.131   0.002   0.328  -0.003   1.532  -0.080
  0.007   0.120  -0.012  -0.013   0.000  -0.041  -0.020   0.001  -0.002   0.133  -5.567  -0.005  -0.149   0.001  -0.080   3.658
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.210  -0.117   0.002  -0.005  -2.085  -0.002   0.074  -0.001   0.003
  0.020   0.089  -0.026  -0.050   0.000  -0.093  -0.194   0.000  -0.016   0.328  -0.149  -0.002  -6.546   0.011  -0.217   0.095
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.314   1.655  10.196
    2        2.226   6.314   1.655  10.196
    3        2.234   6.325   1.649  10.208
    4        2.230   6.319   1.618  10.166
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.649  10.208
    7        2.230   6.319   1.617  10.166
    8        2.230   6.319   1.618  10.166
    9        2.239   6.330   1.690  10.260
   10        2.239   6.330   1.690  10.260
   11        2.238   6.341   1.648  10.227
   12        2.230   6.319   1.621  10.169
   13        2.230   6.319   1.621  10.169
   14        2.229   6.318   1.620  10.167
   15        2.230   6.319   1.621  10.169
   16        2.230   6.319   1.621  10.169
   17        2.229   6.318   1.620  10.167
   18        2.230   6.318   1.624  10.173
   19        2.230   6.318   1.624  10.173
   20        2.231   6.322   1.621  10.174
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.321   1.621  10.173
   24        2.230   6.318   1.624  10.173
   25        2.230   6.318   1.624  10.173
   26        2.231   6.322   1.621  10.174
   27        2.234   6.324   1.633  10.191
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.618  10.166
   30        2.232   6.321   1.628  10.181
   31        2.230   6.319   1.619  10.167
   32        2.229   6.319   1.619  10.167
   33        2.234   6.324   1.633  10.191
   34        2.229   6.319   1.618  10.166
   35        2.229   6.319   1.618  10.166
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.552   0.000   5.128
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.552   0.000   5.128
   54        1.601   3.292   0.000   4.893
   55        1.576   3.549   0.000   5.125
   56        1.576   3.549   0.000   5.125
   57        1.577   3.556   0.000   5.134
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.556   0.000   5.134
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.860
   64        1.577   3.554   0.000   5.130
   65        1.577   3.554   0.000   5.130
   66        1.577   3.566   0.000   5.143
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.860
   70        1.577   3.554   0.000   5.130
   71        1.577   3.554   0.000   5.130
   72        1.576   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.546   0.000   5.124
   82        1.577   3.555   0.000   5.131
   83        1.576   3.554   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.553   0.000   5.129
   86        1.576   3.553   0.000   5.129
   87        1.578   3.546   0.000   5.124
   88        1.576   3.554   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.130
   93        1.576   3.549   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.128
   98        1.576   3.553   0.000   5.130
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.744 475.653  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.030
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.030
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.024
  100        0.001   0.024   0.000   0.024
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.385  -0.235   3.208
 
    CHARGE:  cpu time    0.1270: real time    0.1270
    FORLOC:  cpu time    0.0353: real time    0.0353
    FORHF :  cpu time  117.0956: real time  117.9942
    FORNL :  cpu time    0.8213: real time    0.8311
    STRESS:  cpu time    2.5481: real time    2.5724
    FORCOR:  cpu time    0.3491: real time    0.3494
    FORHAR:  cpu time    0.0460: real time    0.0460
    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  -21676.36131-21534.09121-14638.56949    -3.97965     0.26215     1.54676
  Hartree  7184.04664  7205.41317 11741.12762    -2.28361     0.14059     0.84335
  E(xc)   -3309.34259 -3309.56355 -3308.27458    -0.00193     0.00032     0.00185
  Local     169.63268    44.30318-11316.20765     6.04689    -0.40070    -2.38594
  n-local -1025.56450 -1019.61546 -1022.23943    -0.00584     0.00621    -0.03018
  augment  2313.54061  2309.61563  2305.04755     0.00081     0.00230     0.01395
  Kinetic 15847.19263 15812.42081 15744.83957     0.25445     0.00093     0.03265
  Fock    -2678.16944 -2678.78035 -2680.25825     0.02377    -0.02720    -0.03579
  -------------------------------------------------------------------------------------
  Total      -5.78205    -1.05455    -5.29144     0.05489    -0.01539    -0.01336
  in kB      -7.54493    -1.37607    -6.90474     0.07162    -0.02009    -0.01743
  external pressure =       -5.28 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
 -----------------------------------------------------------------------------------------------
   0.542E+00 0.106E+03 -.376E+02   -.548E+00 -.105E+03 0.380E+02   0.947E-02 -.123E+01 -.414E+00   -.571E-03 -.174E-01 0.594E-02
   -.583E+00 -.106E+03 -.376E+02   0.590E+00 0.105E+03 0.380E+02   -.893E-02 0.123E+01 -.414E+00   0.161E-03 0.163E-01 0.580E-02
   0.133E+03 0.481E+00 -.255E+02   -.132E+03 -.493E+00 0.251E+02   0.353E+00 0.387E-01 -.402E+00   0.200E-03 0.113E-02 -.518E-02
   0.216E+02 0.498E+02 -.656E+00   -.217E+02 -.496E+02 0.659E+00   -.130E+00 0.184E+00 0.739E-01   -.132E-02 -.141E-01 -.389E-03
   0.220E+02 -.498E+02 -.400E+00   -.221E+02 0.496E+02 0.410E+00   -.119E+00 -.169E+00 0.822E-01   -.169E-02 0.121E-01 0.128E-02
   -.133E+03 -.176E+00 -.255E+02   0.132E+03 0.178E+00 0.251E+02   -.358E+00 -.136E-01 -.401E+00   0.445E-03 -.519E-03 -.523E-02
   -.220E+02 0.498E+02 -.407E+00   0.221E+02 -.496E+02 0.421E+00   0.120E+00 0.167E+00 0.829E-01   0.183E-02 -.129E-01 0.885E-03
   -.216E+02 -.498E+02 -.673E+00   0.217E+02 0.496E+02 0.679E+00   0.131E+00 -.184E+00 0.740E-01   0.137E-02 0.132E-01 -.561E-03
   -.863E+00 -.201E+03 -.944E+02   0.834E+00 0.201E+03 0.960E+02   -.339E-01 -.880E+00 0.253E+01   0.459E-03 0.161E-01 0.250E-02
   0.758E+00 0.201E+03 -.944E+02   -.728E+00 -.201E+03 0.960E+02   0.261E-01 0.888E+00 0.253E+01   -.125E-02 -.152E-01 0.239E-02
   -.994E-01 -.208E-01 -.125E+02   0.103E+00 0.237E-01 0.133E+02   -.176E-03 -.419E-04 0.257E+00   -.671E-03 -.969E-03 -.643E-02
   0.477E+02 -.456E+02 -.499E+02   -.479E+02 0.454E+02 0.496E+02   -.207E+00 -.125E+00 -.400E+00   -.228E-03 0.158E-01 0.936E-03
   0.482E+02 0.446E+02 -.499E+02   -.484E+02 -.445E+02 0.495E+02   -.124E+00 0.687E-01 -.409E+00   -.119E-02 -.148E-01 0.247E-02
   0.124E+02 -.617E+00 -.180E+02   -.125E+02 0.616E+00 0.179E+02   -.766E-01 -.145E-01 -.124E+00   -.721E-03 0.151E-03 -.594E-02
   -.481E+02 -.447E+02 -.499E+02   0.484E+02 0.445E+02 0.495E+02   0.125E+00 -.700E-01 -.410E+00   0.149E-02 0.157E-01 0.227E-02
   -.476E+02 0.456E+02 -.499E+02   0.479E+02 -.454E+02 0.496E+02   0.209E+00 0.119E+00 -.400E+00   0.669E-03 -.149E-01 0.781E-03
   -.126E+02 0.510E+00 -.179E+02   0.126E+02 -.504E+00 0.179E+02   0.717E-01 0.134E-01 -.125E+00   0.138E-02 -.202E-02 -.661E-02
   0.299E+02 -.511E+02 0.628E+01   -.304E+02 0.507E+02 -.581E+01   -.511E+00 -.359E+00 0.201E+00   -.331E-02 0.107E-01 -.413E-02
   0.296E+02 0.512E+02 0.631E+01   -.301E+02 -.508E+02 -.583E+01   -.509E+00 0.361E+00 0.193E+00   -.387E-02 -.960E-02 -.410E-02
   0.603E+01 -.312E+00 0.113E+02   -.609E+01 0.311E+00 -.113E+02   -.123E+00 -.334E-02 0.540E-01   0.194E-02 0.312E-03 -.172E-02
   0.463E+00 -.212E+02 0.747E+01   -.469E+00 0.209E+02 -.735E+01   -.508E-02 -.205E+00 0.124E+00   0.488E-03 0.684E-02 0.412E-03
   -.381E+00 0.211E+02 0.748E+01   0.386E+00 -.209E+02 -.736E+01   0.348E-02 0.191E+00 0.128E+00   0.524E-03 -.572E-02 0.638E-03
   0.562E+00 -.152E+00 0.774E+01   -.573E+00 0.154E+00 -.772E+01   0.467E-01 -.133E-01 0.856E-01   0.301E-03 -.435E-03 -.575E-03
   -.296E+02 -.513E+02 0.625E+01   0.300E+02 0.509E+02 -.577E+01   0.512E+00 -.364E+00 0.191E+00   0.321E-02 0.993E-02 -.409E-02
   -.300E+02 0.512E+02 0.623E+01   0.305E+02 -.508E+02 -.577E+01   0.508E+00 0.360E+00 0.199E+00   0.317E-02 -.949E-02 -.385E-02
   -.608E+01 0.305E+00 0.113E+02   0.616E+01 -.302E+00 -.113E+02   0.126E+00 0.247E-02 0.487E-01   -.275E-02 -.191E-02 -.162E-02
   0.148E+03 -.746E-01 0.220E+03   -.148E+03 0.691E-01 -.220E+03   0.676E+00 -.497E-02 0.113E+01   -.315E-02 -.341E-03 0.411E-03
   0.360E+02 0.607E+02 0.281E+02   -.361E+02 -.607E+02 -.283E+02   -.627E-01 -.588E-01 -.154E+00   -.246E-02 -.131E-01 0.227E-02
   0.361E+02 -.606E+02 0.284E+02   -.362E+02 0.606E+02 -.286E+02   -.472E-01 0.512E-01 -.158E+00   -.220E-02 0.126E-01 0.293E-02
   0.466E-02 0.723E-01 0.476E+02   -.421E-02 -.737E-01 -.471E+02   0.275E-03 0.235E-03 0.662E+00   0.227E-03 0.651E-03 -.581E-02
   -.189E+00 0.222E+02 0.159E+02   0.186E+00 -.223E+02 -.159E+02   -.500E-02 0.824E-02 0.226E-01   0.200E-03 -.900E-02 0.146E-02
   0.406E+00 -.222E+02 0.159E+02   -.402E+00 0.222E+02 -.159E+02   0.548E-02 -.844E-02 0.250E-01   0.572E-03 0.835E-02 0.165E-02
   -.148E+03 0.127E+00 0.220E+03   0.148E+03 -.126E+00 -.220E+03   -.674E+00 0.265E-02 0.114E+01   0.301E-02 0.203E-02 0.443E-03
   -.362E+02 0.606E+02 0.284E+02   0.362E+02 -.606E+02 -.287E+02   0.478E-01 -.515E-01 -.157E+00   0.209E-02 -.133E-01 0.312E-02
   -.360E+02 -.608E+02 0.281E+02   0.361E+02 0.608E+02 -.283E+02   0.616E-01 0.567E-01 -.153E+00   0.202E-02 0.121E-01 0.294E-02
   -.317E-01 -.640E-02 -.111E+03   0.370E-01 0.108E-01 0.112E+03   -.453E-02 -.394E-02 -.790E+00   -.190E-03 0.541E-03 0.570E-02
   0.110E+01 0.364E+02 0.773E+02   -.120E+01 -.357E+02 -.840E+02   0.884E-01 -.538E+00 0.584E+01   -.900E-03 -.740E-02 0.336E-02
   -.120E+01 -.365E+02 0.774E+02   0.131E+01 0.358E+02 -.841E+02   -.946E-01 0.529E+00 0.584E+01   0.394E-03 0.692E-02 0.354E-02
   0.355E+02 0.747E+00 0.847E+02   -.347E+02 -.820E+00 -.931E+02   -.637E+00 0.662E-01 0.734E+01   0.518E-03 0.210E-03 0.838E-03
   0.441E+01 0.169E+02 0.860E+02   -.374E+01 -.168E+02 -.930E+02   -.566E+00 -.765E-01 0.606E+01   -.158E-02 -.741E-02 -.285E-02
   0.456E+01 -.160E+02 0.859E+02   -.390E+01 0.158E+02 -.929E+02   -.568E+00 0.155E+00 0.606E+01   -.196E-02 0.629E-02 -.458E-02
   -.355E+02 -.649E+00 0.847E+02   0.348E+02 0.713E+00 -.931E+02   0.636E+00 -.556E-01 0.734E+01   -.287E-03 0.535E-03 0.820E-03
   -.456E+01 0.161E+02 0.859E+02   0.389E+01 -.159E+02 -.929E+02   0.570E+00 -.150E+00 0.606E+01   0.238E-02 -.653E-02 -.499E-02
   -.440E+01 -.169E+02 0.860E+02   0.374E+01 0.168E+02 -.930E+02   0.566E+00 0.748E-01 0.606E+01   0.179E-02 0.687E-02 -.320E-02
   0.362E+00 -.309E+03 -.213E+03   -.440E+00 0.327E+03 0.229E+03   0.697E-01 -.154E+02 -.140E+02   -.224E-03 0.856E-02 0.781E-02
   -.385E+00 0.309E+03 -.213E+03   0.461E+00 -.327E+03 0.229E+03   -.683E-01 0.154E+02 -.140E+02   0.336E-04 -.869E-02 0.818E-02
   -.112E-01 0.436E-01 -.119E+03   0.104E-01 -.478E-01 0.127E+03   0.787E-03 0.349E-02 -.656E+01   -.870E-04 -.422E-03 -.285E-02
   0.625E+02 -.204E+02 -.105E+03   -.644E+02 0.194E+02 0.112E+03   0.160E+01 0.883E+00 -.603E+01   0.480E-02 0.983E-02 0.405E-03
   0.627E+02 0.191E+02 -.105E+03   -.646E+02 -.179E+02 0.112E+03   0.162E+01 -.102E+01 -.600E+01   0.701E-02 -.728E-02 -.110E-02
   0.574E+01 -.467E+00 -.100E+03   -.584E+01 0.510E+00 0.107E+03   0.106E+00 -.411E-01 -.598E+01   -.116E-02 0.159E-04 -.876E-03
   -.627E+02 -.194E+02 -.105E+03   0.646E+02 0.182E+02 0.112E+03   -.162E+01 0.100E+01 -.600E+01   -.693E-02 0.766E-02 -.137E-02
   -.625E+02 0.202E+02 -.105E+03   0.644E+02 -.192E+02 0.112E+03   -.161E+01 -.897E+00 -.602E+01   -.460E-02 -.953E-02 0.394E-03
   -.572E+01 0.390E+00 -.100E+03   0.582E+01 -.423E+00 0.107E+03   -.105E+00 0.312E-01 -.600E+01   0.132E-02 -.838E-03 -.109E-02
   -.378E-01 -.340E-02 0.150E+03   0.421E-01 0.427E-02 -.152E+03   -.350E-02 -.124E-02 0.165E+01   -.221E-03 0.561E-03 -.610E-02
   0.260E+00 0.474E+02 -.747E+02   -.277E+00 -.474E+02 0.818E+02   0.152E-01 0.356E-02 -.620E+01   -.107E-03 -.915E-02 0.126E-02
   -.295E+00 -.474E+02 -.747E+02   0.312E+00 0.474E+02 0.818E+02   -.151E-01 -.334E-02 -.620E+01   -.155E-03 0.856E-02 0.134E-02
   0.385E+02 0.295E+00 -.466E+02   -.375E+02 -.316E+00 0.505E+02   -.863E+00 0.191E-01 -.339E+01   -.100E-03 -.413E-03 -.134E-02
   0.153E+02 0.159E+02 -.932E+02   -.157E+02 -.158E+02 0.101E+03   0.289E+00 -.105E+00 -.648E+01   -.150E-02 -.782E-02 0.174E-02
   0.152E+02 -.161E+02 -.931E+02   -.155E+02 0.160E+02 0.100E+03   0.267E+00 0.757E-01 -.647E+01   -.318E-02 0.937E-02 0.292E-02
   -.386E+02 -.222E+00 -.466E+02   0.375E+02 0.239E+00 0.505E+02   0.859E+00 -.155E-01 -.339E+01   0.102E-03 0.117E-02 -.132E-02
   -.151E+02 0.161E+02 -.931E+02   0.154E+02 -.160E+02 0.100E+03   -.264E+00 -.775E-01 -.647E+01   0.329E-02 -.981E-02 0.308E-02
   -.153E+02 -.159E+02 -.931E+02   0.156E+02 0.158E+02 0.101E+03   -.284E+00 0.106E+00 -.648E+01   0.175E-02 0.736E-02 0.188E-02
   0.264E+03 0.374E+00 0.121E+03   -.281E+03 -.479E+00 -.133E+03   0.155E+02 0.920E-01 0.106E+02   -.434E-02 -.268E-03 -.112E-01
   0.301E+02 0.377E+02 0.101E+03   -.307E+02 -.372E+02 -.109E+03   0.540E+00 -.479E+00 0.664E+01   0.198E-02 -.102E-01 0.411E-02
   0.301E+02 -.389E+02 0.101E+03   -.308E+02 0.385E+02 -.109E+03   0.535E+00 0.382E+00 0.662E+01   0.830E-03 0.136E-01 0.428E-02
   0.560E-02 0.805E-01 0.762E+02   -.528E-02 -.891E-01 -.799E+02   -.263E-03 0.759E-02 0.321E+01   0.958E-04 0.567E-03 0.560E-02
   0.394E-01 0.254E+02 0.102E+03   -.436E-01 -.262E+02 -.109E+03   0.149E-04 0.664E+00 0.637E+01   -.758E-05 -.371E-02 0.514E-02
   0.329E-01 -.254E+02 0.102E+03   -.305E-01 0.262E+02 -.109E+03   0.790E-04 -.664E+00 0.637E+01   0.324E-03 0.318E-02 0.521E-02
   -.264E+03 -.323E+00 0.121E+03   0.281E+03 0.418E+00 -.133E+03   -.155E+02 -.853E-01 0.106E+02   0.410E-02 0.189E-02 -.112E-01
   -.302E+02 0.389E+02 0.101E+03   0.309E+02 -.384E+02 -.109E+03   -.540E+00 -.385E+00 0.662E+01   -.650E-03 -.144E-01 0.418E-02
   -.301E+02 -.377E+02 0.101E+03   0.307E+02 0.372E+02 -.109E+03   -.542E+00 0.479E+00 0.665E+01   -.233E-02 0.959E-02 0.418E-02
   0.321E+02 -.363E+02 0.145E+03   -.319E+02 0.362E+02 -.152E+03   -.120E+00 0.378E-02 0.627E+01   -.977E-02 0.395E-02 0.863E-03
   0.318E+02 0.366E+02 0.145E+03   -.316E+02 -.366E+02 -.152E+03   -.160E+00 0.220E-01 0.628E+01   -.997E-02 -.313E-02 0.170E-02
   0.692E+01 -.263E-01 0.110E+03   -.673E+01 0.170E-01 -.117E+03   -.159E+00 0.117E-01 0.625E+01   -.263E-02 -.918E-03 0.303E-02
   -.935E-01 -.842E+01 0.112E+03   0.107E+00 0.831E+01 -.119E+03   -.116E-01 0.115E+00 0.635E+01   -.385E-03 0.398E-02 -.117E-02
   0.104E+00 0.838E+01 0.112E+03   -.114E+00 -.827E+01 -.119E+03   0.828E-02 -.119E+00 0.635E+01   0.750E-03 -.362E-02 -.116E-02
   0.137E+00 -.861E-01 0.106E+03   -.144E+00 0.930E-01 -.114E+03   0.774E-02 -.633E-02 0.626E+01   -.127E-04 -.193E-03 0.653E-03
   -.318E+02 -.366E+02 0.145E+03   0.315E+02 0.366E+02 -.152E+03   0.162E+00 -.202E-01 0.628E+01   0.977E-02 0.340E-02 0.197E-02
   -.321E+02 0.363E+02 0.145E+03   0.319E+02 -.363E+02 -.152E+03   0.120E+00 0.110E-02 0.628E+01   0.976E-02 -.352E-02 0.993E-03
   -.692E+01 0.702E-01 0.110E+03   0.672E+01 -.644E-01 -.117E+03   0.166E+00 -.896E-02 0.626E+01   0.237E-02 0.167E-03 0.324E-02
   0.229E+02 0.837E-01 -.110E+03   -.230E+02 -.884E-01 0.119E+03   0.144E+00 0.258E-02 -.842E+01   -.643E-02 0.513E-03 -.923E-02
   0.694E+01 0.136E+02 -.850E+02   -.676E+01 -.129E+02 0.916E+02   -.158E+00 -.667E+00 -.579E+01   -.160E-02 -.587E-02 0.266E-02
   0.690E+01 -.136E+02 -.853E+02   -.672E+01 0.129E+02 0.919E+02   -.161E+00 0.664E+00 -.581E+01   -.812E-04 0.463E-02 0.355E-02
   -.847E-02 0.170E+00 -.109E+03   0.931E-02 -.188E+00 0.117E+03   -.101E-02 0.151E-01 -.764E+01   0.307E-03 0.299E-03 -.356E-02
   0.631E-03 0.612E+01 -.922E+02   0.162E-02 -.574E+01 0.991E+02   -.514E-02 -.324E+00 -.607E+01   0.185E-02 -.192E-02 0.235E-02
   0.323E+00 -.576E+01 -.922E+02   -.351E+00 0.534E+01 0.992E+02   0.278E-01 0.360E+00 -.608E+01   -.114E-02 0.181E-02 0.230E-02
   -.229E+02 -.428E-01 -.110E+03   0.230E+02 0.436E-01 0.120E+03   -.144E+00 0.912E-03 -.842E+01   0.624E-02 0.344E-03 -.896E-02
   -.690E+01 0.136E+02 -.852E+02   0.671E+01 -.129E+02 0.919E+02   0.168E+00 -.664E+00 -.581E+01   -.235E-03 -.472E-02 0.402E-02
   -.689E+01 -.136E+02 -.850E+02   0.669E+01 0.129E+02 0.916E+02   0.167E+00 0.667E+00 -.579E+01   0.121E-02 0.522E-02 0.261E-02
   0.443E+02 -.417E+02 -.136E+03   -.457E+02 0.416E+02 0.143E+03   0.123E+01 0.216E-01 -.626E+01   0.568E-03 0.122E-01 0.443E-02
   0.425E+02 0.410E+02 -.135E+03   -.437E+02 -.409E+02 0.142E+03   0.105E+01 -.829E-01 -.624E+01   0.697E-03 -.118E-01 0.407E-02
   0.865E+01 0.386E+00 -.110E+03   -.925E+01 -.421E+00 0.118E+03   0.512E+00 0.298E-01 -.659E+01   0.114E-02 0.247E-04 -.274E-02
   0.109E+01 -.727E+01 -.120E+03   -.121E+01 0.688E+01 0.128E+03   0.102E+00 0.326E+00 -.721E+01   0.102E-02 0.996E-02 0.748E-03
   -.103E+01 0.723E+01 -.120E+03   0.115E+01 -.684E+01 0.128E+03   -.999E-01 -.330E+00 -.722E+01   -.435E-03 -.956E-02 0.851E-03
   0.258E+00 -.545E-01 -.107E+03   -.278E+00 0.591E-01 0.115E+03   0.195E-01 -.407E-02 -.655E+01   0.948E-04 -.388E-03 -.184E-02
   -.424E+02 -.410E+02 -.135E+03   0.436E+02 0.409E+02 0.142E+03   -.104E+01 0.847E-01 -.624E+01   -.885E-03 0.123E-01 0.387E-02
   -.443E+02 0.417E+02 -.136E+03   0.457E+02 -.417E+02 0.143E+03   -.123E+01 -.205E-01 -.626E+01   -.736E-03 -.117E-01 0.450E-02
   -.860E+01 -.412E+00 -.110E+03   0.919E+01 0.449E+00 0.118E+03   -.502E+00 -.312E-01 -.659E+01   -.149E-02 -.114E-02 -.298E-02
   -.177E+00 -.410E+02 0.588E+02   0.187E+00 0.423E+02 -.623E+02   -.847E-02 -.115E+01 0.301E+01   -.407E-03 0.365E-02 -.409E-02
   0.171E+00 0.410E+02 0.589E+02   -.183E+00 -.423E+02 -.624E+02   0.872E-02 0.114E+01 0.302E+01   0.106E-03 -.311E-02 -.378E-02
   -.289E+00 -.197E-02 0.103E+03   0.319E+00 0.256E-02 -.110E+03   -.271E-01 -.364E-04 0.630E+01   -.370E-03 -.613E-03 -.328E-02
   0.222E+02 -.200E+02 0.107E+03   -.230E+02 0.207E+02 -.116E+03   0.697E+00 -.582E+00 0.739E+01   -.312E-02 0.128E-02 -.377E-03
   0.224E+02 0.200E+02 0.107E+03   -.233E+02 -.206E+02 -.116E+03   0.718E+00 0.574E+00 0.739E+01   -.248E-02 -.173E-02 0.199E-02
   0.746E+01 -.213E+00 0.103E+03   -.767E+01 0.234E+00 -.110E+03   0.200E+00 -.213E-01 0.648E+01   -.635E-03 0.950E-03 0.502E-03
   -.224E+02 -.200E+02 0.107E+03   0.232E+02 0.207E+02 -.116E+03   -.714E+00 -.579E+00 0.740E+01   0.270E-02 0.211E-02 0.194E-02
   -.221E+02 0.200E+02 0.107E+03   0.229E+02 -.207E+02 -.116E+03   -.689E+00 0.575E+00 0.739E+01   0.340E-02 -.746E-03 -.363E-03
   -.837E+01 0.102E+00 0.102E+03   0.868E+01 -.112E+00 -.110E+03   -.288E+00 0.119E-01 0.645E+01   0.667E-03 -.183E-02 0.464E-03
 -----------------------------------------------------------------------------------------------
   0.424E-01 -.734E-02 0.142E+02   0.448E-12 -.128E-12 -.881E-12   0.144E-01 -.888E-02 -.236E+01   0.393E-03 -.198E-02 0.169E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00088      5.64311      2.38960        -0.002589     -0.001349      0.008634
     -0.00076      9.45188      2.38969        -0.000272      0.005336      0.007431
      3.83041      1.88988      2.34208        -0.030495     -0.009869      0.004534
      3.76993      5.66921      2.39959         0.006768     -0.002579      0.017602
      3.76831      9.43014      2.39946         0.009288      0.006646      0.018603
      7.49105      1.88464      2.34209         0.027009      0.006174      0.005884
      7.55307      5.66516      2.39946        -0.008055     -0.003940      0.020576
      7.55140      9.42636      2.39965        -0.005995      0.003923      0.017883
     -0.00363     -0.07972      0.12078        -0.004281      0.001942     -0.021243
      0.00327      3.85385      0.12034         0.002027     -0.000429     -0.021209
     -0.00011      7.54769     -0.01422         0.003160      0.001041      0.029601
      3.75476     -0.01098     -0.02141        -0.003171     -0.006893      0.017288
      3.76082      3.78534     -0.02178        -0.005161     -0.008677      0.010036
      3.77418      7.54775     -0.00447        -0.020329      0.004242      0.005583
      7.56039     -0.01146     -0.02175         0.007094      0.007386      0.011269
      7.56657      3.78475     -0.02154         0.002428      0.004333      0.015645
      7.54735      7.54751     -0.00403         0.017636     -0.001651      0.010015
      1.85043     -0.02705      7.20150        -0.008526     -0.014681     -0.000176
      1.85302      3.80215      7.20055        -0.012752      0.013631      0.005777
      1.88489      7.54764      7.18400        -0.006265      0.004466      0.004360
      5.65962     -0.01544      7.20487        -0.006535     -0.019838     -0.015743
      5.66153      3.78860      7.20489         0.008023      0.017243     -0.015159
      5.66236      7.54709      7.18831        -0.001533     -0.000839     -0.008678
      9.46842     -0.02857      7.20065         0.010626     -0.012794      0.006345
      9.47066      3.80092      7.20125         0.012238      0.013043     -0.000079
      9.43759      7.54766      7.18392         0.008642     -0.005089     -0.001990
      1.97879      1.88692      4.85903        -0.013785     -0.000887      0.027878
      1.88658      5.66271      4.78146        -0.028237     -0.001241     -0.021283
      1.88568      9.43307      4.78243        -0.026696      0.004380     -0.033504
      5.66073      1.88689      4.84274         0.000113      0.000026      0.031000
      5.66116      5.66045      4.79222         0.000792     -0.006936     -0.002875
      5.66005      9.43479      4.79234         0.002323      0.005006     -0.001668
      9.34271      1.88675      4.85921         0.012470     -0.001796      0.026579
      9.43576      5.66215      4.78234         0.024798     -0.003304     -0.033902
      9.43478      9.43247      4.78136         0.026685      0.001870     -0.021390
      0.00005      1.88700      0.16412        -0.000210      0.000534     -0.027510
     -0.00258      5.71050      0.37229         0.000143      0.013723     -0.026053
      0.00261      9.38480      0.37243        -0.000401     -0.013292     -0.026604
      3.81423      1.88813      0.38967        -0.008980      0.002327      0.012332
      3.79347      5.66235      0.42259         0.012072     -0.007168     -0.006578
      3.79082      9.43471      0.42138         0.011597      0.001951     -0.001137
      7.50716      1.88573      0.38968         0.008692      0.001152      0.012104
      7.53058      5.66057      0.42135        -0.011299     -0.003030     -0.001042
      7.52794      9.43298      0.42262        -0.012012      0.005410     -0.007417
     -0.00637     -0.07461      1.91430         0.002272      0.020163     -0.011006
      0.00616      3.84839      1.91400        -0.002696     -0.019917     -0.009490
     -0.00005      7.54759      1.95201        -0.000186     -0.000520      0.017620
      3.69735      0.01638      1.99208        -0.013645      0.014352      0.002098
      3.69903      3.75991      1.99276        -0.016819     -0.014067      0.003975
      3.77262      7.54909      1.98748         0.018013     -0.004875      0.000809
      7.62237      0.01394      1.99279         0.016100      0.017591      0.004476
      7.62404      3.75750      1.99204         0.013508     -0.012731      0.002314
      7.54876      7.54624      1.98744        -0.017831      0.002450     -0.000436
     -0.00004      1.88693      4.61999        -0.000064      0.000076      0.027352
      0.00065      5.65723      4.38754        -0.000169     -0.013097     -0.003033
     -0.00067      9.43790      4.38764        -0.000382      0.013490     -0.003233
      3.79553      1.88676      4.37109         0.028806      0.000281     -0.004146
      3.78250      5.66999      4.37722        -0.002038      0.006084      0.008242
      3.78095      9.42752      4.37707        -0.000063     -0.011531      0.010979
      7.52589      1.88708      4.37108        -0.028615      0.000381     -0.003881
      7.54044      5.66776      4.37701         0.000638      0.011012      0.010692
      7.53886      9.42524      4.37722         0.002043     -0.005661      0.008856
      1.87667      1.88555      2.77892        -0.015574      0.000965      0.010608
      1.89551      5.68047      2.81618        -0.006085     -0.002922      0.005359
      1.89385      9.41991      2.81645        -0.008223     -0.007046      0.001944
      5.66072      1.88693      2.80190         0.000014      0.000718     -0.025638
      5.66164      5.62740      2.80141        -0.004648     -0.022914     -0.007284
      5.65977      9.46789      2.80142         0.002972      0.022426     -0.006501
      9.44475      1.88828      2.77899         0.015491     -0.000603      0.010183
      9.42751      5.67535      2.81640         0.008781      0.006788      0.001904
      9.42588      9.41471      2.81622         0.006473      0.002833      0.006049
      1.92321     -0.00413      5.19132         0.024078     -0.015365      0.000867
      1.92575      3.77889      5.19003         0.019340      0.013708      0.004809
      1.89631      7.54800      5.20737         0.010909      0.003112     -0.009027
      5.66073     -0.00210      5.21250        -0.000269      0.027750      0.002206
      5.66065      3.77590      5.21250        -0.000142     -0.028228      0.002224
      5.66090      7.54755      5.20619         0.001769     -0.000481      0.000197
      9.39562     -0.00516      5.19011        -0.019226     -0.013677      0.004892
      9.39815      3.77796      5.19135        -0.024245      0.016177      0.000673
      9.42512      7.54729      5.20730        -0.010500     -0.004242     -0.007437
      1.88987      1.88760      6.76472         0.008609     -0.001366      0.042605
      1.88201      5.66109      6.77775         0.004446     -0.030193     -0.012911
      1.88092      9.43497      6.77836         0.004113      0.027368     -0.011748
      5.66069      1.88688      6.78021        -0.000109      0.000113     -0.004426
      5.66179      5.65977      6.77946        -0.002180      0.003384     -0.002552
      5.65980      9.43537      6.77946         0.003086     -0.004608     -0.002904
      9.43146      1.88613      6.76468        -0.008834      0.002562      0.043883
      9.44042      5.66035      6.77832        -0.004268     -0.026830     -0.011595
      9.43932      9.43416      6.77784        -0.004398      0.028283     -0.012770
      1.88482     -0.04385      9.16538         0.011593     -0.016221     -0.016208
      1.88747      3.82122      9.16524         0.014149      0.011716     -0.022611
      1.90067      7.54613      9.15592        -0.013676     -0.000119      0.002162
      5.65962     -0.02674      9.17392         0.000894     -0.002153      0.000048
      5.66171      3.80055      9.17387        -0.001334      0.002080     -0.000358
      5.66097      7.54760      9.16516         0.001595     -0.000354     -0.011030
      9.43390     -0.04739      9.16549        -0.013891     -0.011277     -0.024619
      9.43644      3.81775      9.16526        -0.011958      0.016298     -0.015718
      9.42071      7.54920      9.15588         0.013901     -0.000149      0.001227
     -0.00137      0.02392      7.55869         0.000169      0.008952     -0.009385
      0.00124      3.74992      7.55862        -0.001787     -0.008808     -0.009374
      0.00004      7.54765      7.57394        -0.001940     -0.000002     -0.008814
      3.77052      0.01147      7.60310        -0.004642      0.006500      0.001238
      3.77242      3.76320      7.60291        -0.002053     -0.006854      0.004320
      3.77723      7.54818      7.59535         0.017194     -0.002475     -0.007230
      7.54896      0.01058      7.60305         0.001938      0.007256      0.003916
      7.55079      3.76243      7.60298         0.005245     -0.006884      0.002247
      7.54453      7.54706      7.59514        -0.012694      0.001800     -0.007334
 -----------------------------------------------------------------------------------
    total drift:                                0.012218     -0.008078     -0.150637


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01397416 eV

  energy  without entropy=    -1173.01397416  energy(sigma->0) =    -1173.01397416
 
 d Force = 0.2781240E-02[ 0.134E-02, 0.422E-02]  d Energy = 0.2781030E-02 0.210E-06
 d Force =-0.3784456E+00[-0.401E+00,-0.356E+00]  d Ewald  =-0.3784523E+00 0.673E-05


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


    POTLOK:  cpu time    2.7547: real time    2.7576


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.002781  1 .order   -0.002781   -0.004220   -0.001343
  (g-gl).g = 0.270E-02      g.g   = 0.274E-02  gl.gl    = 0.665E-02
 g(Force)  = 0.274E-02   g(Stress)= 0.000E+00 ortho     =-0.781E-04
 gamma     =   0.40621
 trial     =   1.55624
 opt step  =   2.28243  (harmonic =   2.28243) maximal distance =0.00487920
 next E    = -1173.014288   (d E  =  -0.00309)


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


    WAVPRE:  cpu time    0.0379: real time    0.0512
    FEWALD:  cpu time    0.0028: real time    0.0028

 real space projection operators:
  total allocation   :      26263.80 KBytes
  max/ min on nodes  :       2195.48       2176.17

    ORTHCH:  cpu time    0.3453: real time    0.3469
     LOOP+:  cpu time  496.0605: real time  521.7237


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


    POTLOK:  cpu time    0.3176: real time    0.3226
    SETDIJ:  cpu time    2.4345: real time    2.4567
     EDDAV:  cpu time   59.1258: real time   59.6692
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1224: real time    0.1224
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.0027: real time   62.5734

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.3412402E-02  (-0.1803436E-01)
 number of electron     851.9999762 magnetization       3.9999995
 augmentation part      163.9564801 magnetization       0.8742946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.30680655
  -Hartree energ DENC   =    -26130.72455071
  -exchange      EXHF   =      2657.73916296
  -V(xc)+E(xc)   XCENC  =      3212.54095133
  PAW double counting   =    103454.62437389  -102502.51577906
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18503880
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01056405 eV

  energy without entropy =    -1173.01056405  energy(sigma->0) =    -1173.01056405
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3204: real time    0.3207
    SETDIJ:  cpu time    2.5259: real time    2.5427
     EDDAV:  cpu time   59.4407: real time   60.1429
       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   62.4087: real time   63.1280

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) :-0.3492840E-02  (-0.1665064E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566118 magnetization       0.8743641

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.30680655
  -Hartree energ DENC   =    -26130.71862729
  -exchange      EXHF   =      2657.73818267
  -V(xc)+E(xc)   XCENC  =      3212.53986922
  PAW double counting   =    103454.26114515  -102502.15673966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18820331
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01405689 eV

  energy without entropy =    -1173.01405689  energy(sigma->0) =    -1173.01405689
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3197
    SETDIJ:  cpu time    2.4412: real time    2.4576
     EDDAV:  cpu time   58.8785: real time   59.4366
       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   61.7625: real time   62.3374

 eigenvalue-minimisations  :  3096
 total energy-change (2. order) :-0.2120977E-03  (-0.1618744E-03)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566597 magnetization       0.8743936

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.30680655
  -Hartree energ DENC   =    -26130.73584753
  -exchange      EXHF   =      2657.73697726
  -V(xc)+E(xc)   XCENC  =      3212.53947383
  PAW double counting   =    103453.89435848  -102501.79110813
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.16843922
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01426899 eV

  energy without entropy =    -1173.01426899  energy(sigma->0) =    -1173.01426899
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3218
    SETDIJ:  cpu time    2.4421: real time    2.4658
     EDDAV:  cpu time   59.0938: real time   59.9197
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1236: real time    0.1236
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9805: real time   62.8332

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1438327E-04  (-0.1267077E-04)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566569 magnetization       0.8744280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.30680655
  -Hartree energ DENC   =    -26130.74901131
  -exchange      EXHF   =      2657.73567085
  -V(xc)+E(xc)   XCENC  =      3212.53903943
  PAW double counting   =    103453.66835712  -102501.56678884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.15183819
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01425460 eV

  energy without entropy =    -1173.01425460  energy(sigma->0) =    -1173.01425460
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     25(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3238
    SETDIJ:  cpu time    2.4234: real time    2.4431
     EDDAV:  cpu time   59.2722: real time   61.1975
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.0169: real time   63.9653

 eigenvalue-minimisations  :  2000
 total energy-change (2. order) : 0.4192771E-05  (-0.2724463E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9566569 magnetization       0.8744280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.30680655
  -Hartree energ DENC   =    -26130.75497910
  -exchange      EXHF   =      2657.73519872
  -V(xc)+E(xc)   XCENC  =      3212.53881338
  PAW double counting   =    103453.55037993  -102501.45021110
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.14376857
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01425041 eV

  energy without entropy =    -1173.01425041  energy(sigma->0) =    -1173.01425041
  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 -72.2161       2 -72.2157       3 -72.4506       4 -72.5216       5 -72.5184
       6 -72.4509       7 -72.5193       8 -72.5204       9 -72.0720      10 -72.0729
      11 -72.2626      12 -72.5178      13 -72.5220      14 -72.5136      15 -72.5209
      16 -72.5194      17 -72.5150      18 -72.5032      19 -72.5041      20 -72.5014
      21 -72.5159      22 -72.5164      23 -72.5065      24 -72.5040      25 -72.5045
      26 -72.5035      27 -72.5606      28 -72.5066      29 -72.5063      30 -72.5676
      31 -72.5126      32 -72.5124      33 -72.5604      34 -72.5071      35 -72.5064
      36 -65.0351      37 -64.1735      38 -64.1725      39 -64.2544      40 -64.2084
      41 -64.2051      42 -64.2550      43 -64.2064      44 -64.2079      45 -63.8972
      46 -63.8985      47 -63.7898      48 -64.2607      49 -64.2676      50 -64.2066
      51 -64.2643      52 -64.2648      53 -64.2069      54 -65.2069      55 -64.1364
      56 -64.1356      57 -64.3550      58 -64.1782      59 -64.1783      60 -64.3547
      61 -64.1780      62 -64.1772      63 -65.1140      64 -64.1785      65 -64.1746
      66 -64.3885      67 -64.1752      68 -64.1742      69 -65.1135      70 -64.1748
      71 -64.1776      72 -64.1866      73 -64.1860      74 -64.1664      75 -64.1969
      76 -64.1966      77 -64.1863      78 -64.1858      79 -64.1875      80 -64.1677
      81 -64.3750      82 -64.2364      83 -64.2356      84 -64.2676      85 -64.2244
      86 -64.2233      87 -64.3756      88 -64.2376      89 -64.2371      90 -64.1640
      91 -64.1619      92 -64.1543      93 -64.1561      94 -64.1570      95 -64.1811
      96 -64.1612      97 -64.1659      98 -64.1562      99 -64.1089     100 -64.1083
     101 -64.1459     102 -64.1844     103 -64.1871     104 -64.1712     105 -64.1858
     106 -64.1860     107 -64.1800
 
 
 
 E-fermi :   2.3900     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3900366078

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5359      1.00000
      2     -58.5117      1.00000
      3     -58.5111      1.00000
      4     -58.5031      1.00000
      5     -58.4990      1.00000
      6     -58.4954      1.00000
      7     -58.4907      1.00000
      8     -58.4899      1.00000
      9     -58.4843      1.00000
     10     -58.4824      1.00000
     11     -58.4818      1.00000
     12     -58.4772      1.00000
     13     -58.4769      1.00000
     14     -58.4755      1.00000
     15     -58.4747      1.00000
     16     -58.4739      1.00000
     17     -58.4690      1.00000
     18     -58.4686      1.00000
     19     -58.4682      1.00000
     20     -58.4674      1.00000
     21     -58.4619      1.00000
     22     -58.4600      1.00000
     23     -58.4588      1.00000
     24     -58.4553      1.00000
     25     -58.4535      1.00000
     26     -58.4532      1.00000
     27     -58.4487      1.00000
     28     -58.4475      1.00000
     29     -58.4068      1.00000
     30     -58.4056      1.00000
     31     -58.2460      1.00000
     32     -58.1947      1.00000
     33     -58.1934      1.00000
     34     -58.0566      1.00000
     35     -58.0555      1.00000
     36     -33.3355      1.00000
     37     -33.3231      1.00000
     38     -33.3216      1.00000
     39     -33.3166      1.00000
     40     -33.3115      1.00000
     41     -33.3085      1.00000
     42     -33.2924      1.00000
     43     -33.2889      1.00000
     44     -33.2836      1.00000
     45     -33.2635      1.00000
     46     -33.2606      1.00000
     47     -33.2561      1.00000
     48     -33.2545      1.00000
     49     -33.2413      1.00000
     50     -33.2412      1.00000
     51     -33.2366      1.00000
     52     -33.2341      1.00000
     53     -33.2312      1.00000
     54     -33.2125      1.00000
     55     -33.2100      1.00000
     56     -33.2043      1.00000
     57     -33.1971      1.00000
     58     -33.1947      1.00000
     59     -33.1903      1.00000
     60     -33.1819      1.00000
     61     -33.1772      1.00000
     62     -33.1706      1.00000
     63     -33.1463      1.00000
     64     -33.1444      1.00000
     65     -33.1317      1.00000
     66     -33.1314      1.00000
     67     -33.1291      1.00000
     68     -33.1254      1.00000
     69     -33.1252      1.00000
     70     -33.1202      1.00000
     71     -33.1126      1.00000
     72     -33.1106      1.00000
     73     -33.1062      1.00000
     74     -33.1031      1.00000
     75     -33.1027      1.00000
     76     -33.1001      1.00000
     77     -33.0984      1.00000
     78     -33.0930      1.00000
     79     -33.0897      1.00000
     80     -33.0886      1.00000
     81     -33.0885      1.00000
     82     -33.0869      1.00000
     83     -33.0849      1.00000
     84     -33.0813      1.00000
     85     -33.0799      1.00000
     86     -33.0790      1.00000
     87     -33.0732      1.00000
     88     -33.0708      1.00000
     89     -33.0492      1.00000
     90     -33.0484      1.00000
     91     -33.0451      1.00000
     92     -33.0429      1.00000
     93     -33.0422      1.00000
     94     -33.0365      1.00000
     95     -33.0338      1.00000
     96     -33.0275      1.00000
     97     -33.0243      1.00000
     98     -33.0232      1.00000
     99     -33.0178      1.00000
    100     -33.0033      1.00000
    101     -33.0029      1.00000
    102     -32.9953      1.00000
    103     -32.9899      1.00000
    104     -32.9871      1.00000
    105     -32.9865      1.00000
    106     -32.9807      1.00000
    107     -32.9749      1.00000
    108     -32.9746      1.00000
    109     -32.9734      1.00000
    110     -32.9709      1.00000
    111     -32.9666      1.00000
    112     -32.9608      1.00000
    113     -32.9601      1.00000
    114     -32.9544      1.00000
    115     -32.9517      1.00000
    116     -32.9512      1.00000
    117     -32.9510      1.00000
    118     -32.9508      1.00000
    119     -32.9371      1.00000
    120     -32.9359      1.00000
    121     -32.9316      1.00000
    122     -32.9195      1.00000
    123     -32.9119      1.00000
    124     -32.9115      1.00000
    125     -32.9091      1.00000
    126     -32.9024      1.00000
    127     -32.9011      1.00000
    128     -32.8976      1.00000
    129     -32.8956      1.00000
    130     -32.8262      1.00000
    131     -32.8015      1.00000
    132     -32.7930      1.00000
    133     -32.7414      1.00000
    134     -32.7386      1.00000
    135     -32.6849      1.00000
    136     -32.6786      1.00000
    137     -32.6290      1.00000
    138     -32.6267      1.00000
    139     -32.6231      1.00000
    140     -32.6124      1.00000
    141     -17.4204      1.00000
    142     -17.1347      1.00000
    143     -17.0777      1.00000
    144     -17.0126      1.00000
    145     -16.8880      1.00000
    146     -16.8092      1.00000
    147     -16.7559      1.00000
    148     -16.7552      1.00000
    149     -16.6785      1.00000
    150     -16.6189      1.00000
    151     -16.6177      1.00000
    152     -16.5773      1.00000
    153     -16.5483      1.00000
    154     -16.4083      1.00000
    155     -16.3197      1.00000
    156     -16.3193      1.00000
    157     -16.2578      1.00000
    158     -16.2555      1.00000
    159     -16.1060      1.00000
    160     -16.0899      1.00000
    161     -16.0348      1.00000
    162     -16.0164      1.00000
    163     -16.0058      1.00000
    164     -15.9952      1.00000
    165     -15.9886      1.00000
    166     -15.9826      1.00000
    167     -15.9781      1.00000
    168     -15.9614      1.00000
    169     -15.9563      1.00000
    170     -15.9389      1.00000
    171     -15.9232      1.00000
    172     -15.9097      1.00000
    173     -15.9092      1.00000
    174     -15.9033      1.00000
    175     -15.8941      1.00000
    176     -15.8916      1.00000
    177     -15.8789      1.00000
    178     -15.8695      1.00000
    179     -15.8569      1.00000
    180     -15.8359      1.00000
    181     -15.8163      1.00000
    182     -15.7622      1.00000
    183     -15.7547      1.00000
    184     -15.7268      1.00000
    185     -15.6939      1.00000
    186     -15.6909      1.00000
    187     -15.6844      1.00000
    188     -15.6623      1.00000
    189     -15.6398      1.00000
    190     -15.6323      1.00000
    191     -15.6308      1.00000
    192     -15.6037      1.00000
    193     -15.5956      1.00000
    194     -15.5908      1.00000
    195     -15.5666      1.00000
    196     -15.5638      1.00000
    197     -15.5525      1.00000
    198     -15.5498      1.00000
    199     -15.5496      1.00000
    200     -15.5332      1.00000
    201     -15.5238      1.00000
    202     -15.5007      1.00000
    203     -15.4969      1.00000
    204     -15.4962      1.00000
    205     -15.4798      1.00000
    206     -15.4336      1.00000
    207     -15.4095      1.00000
    208     -15.3999      1.00000
    209     -15.3915      1.00000
    210     -15.3776      1.00000
    211     -15.1475      1.00000
    212     -15.0436      1.00000
    213      -3.0796      1.00000
    214      -3.0640      1.00000
    215      -3.0529      1.00000
    216      -3.0349      1.00000
    217      -3.0255      1.00000
    218      -3.0187      1.00000
    219      -2.9961      1.00000
    220      -2.9938      1.00000
    221      -2.9807      1.00000
    222      -2.9642      1.00000
    223      -2.9629      1.00000
    224      -2.9546      1.00000
    225      -2.9418      1.00000
    226      -2.9415      1.00000
    227      -2.9305      1.00000
    228      -2.9179      1.00000
    229      -2.8798      1.00000
    230      -2.8566      1.00000
    231      -2.8389      1.00000
    232      -2.8301      1.00000
    233      -2.7383      1.00000
    234      -2.7133      1.00000
    235      -2.6383      1.00000
    236      -2.6047      1.00000
    237      -2.5371      1.00000
    238      -2.4920      1.00000
    239      -2.4491      1.00000
    240      -2.4028      1.00000
    241      -2.3678      1.00000
    242      -2.3012      1.00000
    243      -2.2637      1.00000
    244      -2.2520      1.00000
    245      -2.2076      1.00000
    246      -2.0971      1.00000
    247      -2.0705      1.00000
    248      -2.0551      1.00000
    249      -2.0308      1.00000
    250      -2.0300      1.00000
    251      -1.9930      1.00000
    252      -1.9697      1.00000
    253      -1.9606      1.00000
    254      -1.9496      1.00000
    255      -1.9473      1.00000
    256      -1.9340      1.00000
    257      -1.9287      1.00000
    258      -1.9183      1.00000
    259      -1.9071      1.00000
    260      -1.9051      1.00000
    261      -1.8921      1.00000
    262      -1.8838      1.00000
    263      -1.8773      1.00000
    264      -1.8742      1.00000
    265      -1.8447      1.00000
    266      -1.8343      1.00000
    267      -1.8071      1.00000
    268      -1.8070      1.00000
    269      -1.8064      1.00000
    270      -1.7559      1.00000
    271      -1.7294      1.00000
    272      -1.6897      1.00000
    273      -1.6625      1.00000
    274      -1.6579      1.00000
    275      -1.6187      1.00000
    276      -1.5268      1.00000
    277      -1.5161      1.00000
    278      -1.4866      1.00000
    279      -1.4794      1.00000
    280      -1.4687      1.00000
    281      -1.4673      1.00000
    282      -1.4260      1.00000
    283      -1.4213      1.00000
    284      -1.3948      1.00000
    285      -1.3623      1.00000
    286      -1.3568      1.00000
    287      -1.3199      1.00000
    288      -1.3142      1.00000
    289      -1.2975      1.00000
    290      -1.2798      1.00000
    291      -1.2729      1.00000
    292      -1.2597      1.00000
    293      -1.2324      1.00000
    294      -1.2202      1.00000
    295      -1.2114      1.00000
    296      -1.2081      1.00000
    297      -1.1809      1.00000
    298      -1.1715      1.00000
    299      -1.1684      1.00000
    300      -1.1526      1.00000
    301      -1.1435      1.00000
    302      -1.1323      1.00000
    303      -1.1243      1.00000
    304      -1.1211      1.00000
    305      -1.1186      1.00000
    306      -1.0957      1.00000
    307      -1.0930      1.00000
    308      -1.0887      1.00000
    309      -1.0883      1.00000
    310      -1.0542      1.00000
    311      -1.0518      1.00000
    312      -1.0456      1.00000
    313      -1.0403      1.00000
    314      -1.0329      1.00000
    315      -1.0093      1.00000
    316      -1.0035      1.00000
    317      -1.0030      1.00000
    318      -0.9675      1.00000
    319      -0.9279      1.00000
    320      -0.8613      1.00000
    321      -0.8403      1.00000
    322      -0.8313      1.00000
    323      -0.8295      1.00000
    324      -0.7402      1.00000
    325      -0.7298      1.00000
    326      -0.7250      1.00000
    327      -0.5105      1.00000
    328      -0.5018      1.00000
    329      -0.5014      1.00000
    330      -0.3888      1.00000
    331      -0.3005      1.00000
    332      -0.2525      1.00000
    333      -0.2496      1.00000
    334      -0.2260      1.00000
    335      -0.1847      1.00000
    336      -0.1726      1.00000
    337      -0.1509      1.00000
    338      -0.1451      1.00000
    339      -0.1315      1.00000
    340      -0.1299      1.00000
    341      -0.1287      1.00000
    342      -0.1214      1.00000
    343      -0.1201      1.00000
    344      -0.1051      1.00000
    345      -0.0995      1.00000
    346      -0.0357      1.00000
    347      -0.0065      1.00000
    348       0.0028      1.00000
    349       0.0463      1.00000
    350       0.1169      1.00000
    351       0.2166      1.00000
    352       0.3090      1.00000
    353       0.3249      1.00000
    354       0.3692      1.00000
    355       0.3762      1.00000
    356       0.3921      1.00000
    357       0.4078      1.00000
    358       0.4186      1.00000
    359       0.4492      1.00000
    360       0.4510      1.00000
    361       0.4514      1.00000
    362       0.4612      1.00000
    363       0.4879      1.00000
    364       0.5154      1.00000
    365       0.5309      1.00000
    366       0.5387      1.00000
    367       0.5474      1.00000
    368       0.5663      1.00000
    369       0.6061      1.00000
    370       0.6395      1.00000
    371       0.6503      1.00000
    372       0.6833      1.00000
    373       0.6931      1.00000
    374       0.7399      1.00000
    375       0.7489      1.00000
    376       0.7889      1.00000
    377       0.8636      1.00000
    378       0.8654      1.00000
    379       0.9662      1.00000
    380       1.0060      1.00000
    381       1.0748      1.00000
    382       1.0885      1.00000
    383       1.0918      1.00000
    384       1.1146      1.00000
    385       1.1552      1.00000
    386       1.1718      1.00000
    387       1.1779      1.00000
    388       1.2205      1.00000
    389       1.2388      1.00000
    390       1.2555      1.00000
    391       1.2562      1.00000
    392       1.2641      1.00000
    393       1.2704      1.00000
    394       1.2770      1.00000
    395       1.2875      1.00000
    396       1.3028      1.00000
    397       1.3074      1.00000
    398       1.3270      1.00000
    399       1.3489      1.00000
    400       1.3699      1.00000
    401       1.3773      1.00000
    402       1.3786      1.00000
    403       1.4047      1.00000
    404       1.4161      1.00000
    405       1.4303      1.00000
    406       1.4414      1.00000
    407       1.4568      1.00000
    408       1.4571      1.00000
    409       1.5005      1.00000
    410       1.5250      1.00000
    411       1.5639      1.00000
    412       1.6408      1.00000
    413       1.6567      1.00000
    414       1.6766      1.00000
    415       1.7609      1.00000
    416       1.8356      1.00000
    417       1.8661      1.00000
    418       1.8680      1.00000
    419       1.8956      1.00000
    420       1.9087      1.00000
    421       1.9155      1.00000
    422       1.9427      1.00000
    423       2.0042      1.00000
    424       2.0106      1.00000
    425       2.0268      1.00000
    426       2.0350      1.00000
    427       2.0438      1.00000
    428       2.0528      1.00000
    429       5.9117      0.00000
    430       6.2815      0.00000
    431       6.3527      0.00000
    432       6.7175      0.00000
    433       6.8177      0.00000
    434       6.8427      0.00000
    435       6.8437      0.00000
    436       6.8907      0.00000
    437       6.9039      0.00000
    438       6.9099      0.00000
    439       6.9127      0.00000
    440       6.9281      0.00000
    441       7.0055      0.00000
    442       7.0059      0.00000
    443       7.0288      0.00000
    444       7.0346      0.00000
    445       7.0364      0.00000
    446       7.0481      0.00000
    447       7.0735      0.00000
    448       7.0908      0.00000
    449       7.1106      0.00000
    450       7.1222      0.00000
    451       7.1243      0.00000
    452       7.1274      0.00000
    453       7.1480      0.00000
    454       7.1561      0.00000
    455       7.1915      0.00000
    456       7.2038      0.00000
    457       7.2105      0.00000
    458       7.2224      0.00000
    459       7.2242      0.00000
    460       7.2569      0.00000
    461       7.2592      0.00000
    462       7.2714      0.00000
    463       7.2935      0.00000
    464       7.3204      0.00000
    465       7.3354      0.00000
    466       7.3423      0.00000
    467       7.3520      0.00000
    468       7.3824      0.00000
    469       7.3844      0.00000
    470       7.4257      0.00000
    471       7.4406      0.00000
    472       7.4421      0.00000
    473       7.4563      0.00000
    474       7.4584      0.00000
    475       7.4605      0.00000
    476       7.4651      0.00000
    477       7.4689      0.00000
    478       7.4783      0.00000
    479       7.4903      0.00000
    480       7.5002      0.00000
    481       7.5163      0.00000
    482       7.5284      0.00000
    483       7.5296      0.00000
    484       7.5308      0.00000
    485       7.5432      0.00000
    486       7.5683      0.00000
    487       7.6130      0.00000
    488       7.6319      0.00000
    489       7.6696      0.00000
    490       7.6847      0.00000
    491       7.7117      0.00000
    492       7.7336      0.00000
    493       7.7696      0.00000
    494       7.7699      0.00000
    495       7.7803      0.00000
    496       7.8115      0.00000
    497       7.8383      0.00000
    498       7.8692      0.00000
    499       7.8780      0.00000
    500       7.9012      0.00000
    501       7.9071      0.00000
    502       7.9523      0.00000
    503       7.9674      0.00000
    504       7.9837      0.00000
    505       7.9886      0.00000
    506       8.0420      0.00000
    507       8.0591      0.00000
    508       8.1604      0.00000
    509       8.1893      0.00000
    510       8.1939      0.00000
    511       8.2461      0.00000
    512       8.2578      0.00000
    513       8.3143      0.00000
    514       8.3493      0.00000
    515       8.3509      0.00000
    516       8.3618      0.00000
    517       8.3973      0.00000
    518       8.3986      0.00000
    519       8.4019      0.00000
    520       8.4133      0.00000
    521       8.4189      0.00000
    522       8.4314      0.00000
    523       8.4720      0.00000
    524       8.4880      0.00000
    525       8.4992      0.00000
    526       8.5284      0.00000
    527       8.5397      0.00000
    528       8.6105      0.00000
    529       8.6398      0.00000
    530       8.6438      0.00000
    531       8.6877      0.00000
    532       8.7371      0.00000
    533       8.7707      0.00000
    534       8.7749      0.00000
    535       8.8505      0.00000
    536       8.9173      0.00000
    537       9.0710      0.00000
    538       9.0828      0.00000
    539       9.0980      0.00000
    540       9.1355      0.00000
    541       9.1424      0.00000
    542       9.2050      0.00000
    543       9.2124      0.00000
    544       9.2516      0.00000
    545       9.2564      0.00000
    546       9.5874      0.00000
    547       9.6403      0.00000
    548       9.6902      0.00000
    549       9.7415      0.00000
    550       9.7441      0.00000
    551       9.7585      0.00000
    552       9.7602      0.00000
    553       9.8020      0.00000
    554       9.8246      0.00000
    555       9.8359      0.00000
    556       9.8365      0.00000
    557       9.8599      0.00000
    558       9.8925      0.00000
    559       9.9442      0.00000
    560       9.9853      0.00000
    561       9.9897      0.00000
    562      10.0330      0.00000
    563      10.0357      0.00000
    564      10.0529      0.00000
    565      10.0629      0.00000
    566      10.0723      0.00000
    567      10.1065      0.00000
    568      10.1421      0.00000
 Fermi energy:         2.3900366078

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5604      1.00000
      2     -58.5598      1.00000
      3     -58.5385      1.00000
      4     -58.5047      1.00000
      5     -58.5003      1.00000
      6     -58.4975      1.00000
      7     -58.4923      1.00000
      8     -58.4915      1.00000
      9     -58.4859      1.00000
     10     -58.4845      1.00000
     11     -58.4831      1.00000
     12     -58.4785      1.00000
     13     -58.4778      1.00000
     14     -58.4769      1.00000
     15     -58.4764      1.00000
     16     -58.4758      1.00000
     17     -58.4706      1.00000
     18     -58.4701      1.00000
     19     -58.4699      1.00000
     20     -58.4693      1.00000
     21     -58.4634      1.00000
     22     -58.4631      1.00000
     23     -58.4623      1.00000
     24     -58.4562      1.00000
     25     -58.4555      1.00000
     26     -58.4549      1.00000
     27     -58.4504      1.00000
     28     -58.4492      1.00000
     29     -58.4462      1.00000
     30     -58.4458      1.00000
     31     -58.2476      1.00000
     32     -58.1925      1.00000
     33     -58.1913      1.00000
     34     -58.0876      1.00000
     35     -58.0866      1.00000
     36     -33.3463      1.00000
     37     -33.3377      1.00000
     38     -33.3258      1.00000
     39     -33.3231      1.00000
     40     -33.3184      1.00000
     41     -33.3155      1.00000
     42     -33.3140      1.00000
     43     -33.2939      1.00000
     44     -33.2851      1.00000
     45     -33.2689      1.00000
     46     -33.2675      1.00000
     47     -33.2637      1.00000
     48     -33.2634      1.00000
     49     -33.2494      1.00000
     50     -33.2481      1.00000
     51     -33.2467      1.00000
     52     -33.2410      1.00000
     53     -33.2369      1.00000
     54     -33.2222      1.00000
     55     -33.2179      1.00000
     56     -33.2111      1.00000
     57     -33.2037      1.00000
     58     -33.2023      1.00000
     59     -33.1953      1.00000
     60     -33.1897      1.00000
     61     -33.1836      1.00000
     62     -33.1778      1.00000
     63     -33.1696      1.00000
     64     -33.1500      1.00000
     65     -33.1419      1.00000
     66     -33.1411      1.00000
     67     -33.1341      1.00000
     68     -33.1305      1.00000
     69     -33.1302      1.00000
     70     -33.1291      1.00000
     71     -33.1206      1.00000
     72     -33.1205      1.00000
     73     -33.1196      1.00000
     74     -33.1114      1.00000
     75     -33.1102      1.00000
     76     -33.1080      1.00000
     77     -33.1050      1.00000
     78     -33.1023      1.00000
     79     -33.0962      1.00000
     80     -33.0954      1.00000
     81     -33.0943      1.00000
     82     -33.0935      1.00000
     83     -33.0897      1.00000
     84     -33.0896      1.00000
     85     -33.0881      1.00000
     86     -33.0830      1.00000
     87     -33.0807      1.00000
     88     -33.0781      1.00000
     89     -33.0591      1.00000
     90     -33.0558      1.00000
     91     -33.0523      1.00000
     92     -33.0493      1.00000
     93     -33.0473      1.00000
     94     -33.0467      1.00000
     95     -33.0406      1.00000
     96     -33.0401      1.00000
     97     -33.0337      1.00000
     98     -33.0284      1.00000
     99     -33.0276      1.00000
    100     -33.0232      1.00000
    101     -33.0063      1.00000
    102     -33.0009      1.00000
    103     -32.9970      1.00000
    104     -32.9962      1.00000
    105     -32.9931      1.00000
    106     -32.9906      1.00000
    107     -32.9887      1.00000
    108     -32.9817      1.00000
    109     -32.9807      1.00000
    110     -32.9743      1.00000
    111     -32.9739      1.00000
    112     -32.9717      1.00000
    113     -32.9624      1.00000
    114     -32.9615      1.00000
    115     -32.9584      1.00000
    116     -32.9580      1.00000
    117     -32.9569      1.00000
    118     -32.9564      1.00000
    119     -32.9485      1.00000
    120     -32.9389      1.00000
    121     -32.9333      1.00000
    122     -32.9247      1.00000
    123     -32.9193      1.00000
    124     -32.9150      1.00000
    125     -32.9124      1.00000
    126     -32.9098      1.00000
    127     -32.9095      1.00000
    128     -32.9048      1.00000
    129     -32.8967      1.00000
    130     -32.8266      1.00000
    131     -32.8006      1.00000
    132     -32.7928      1.00000
    133     -32.7622      1.00000
    134     -32.7485      1.00000
    135     -32.7113      1.00000
    136     -32.6924      1.00000
    137     -32.6534      1.00000
    138     -32.6509      1.00000
    139     -32.6378      1.00000
    140     -32.6268      1.00000
    141     -17.2047      1.00000
    142     -16.8386      1.00000
    143     -16.8273      1.00000
    144     -16.7988      1.00000
    145     -16.7487      1.00000
    146     -16.6171      1.00000
    147     -16.5920      1.00000
    148     -16.5816      1.00000
    149     -16.5411      1.00000
    150     -16.5324      1.00000
    151     -16.4488      1.00000
    152     -16.3048      1.00000
    153     -16.3035      1.00000
    154     -16.2426      1.00000
    155     -16.1784      1.00000
    156     -16.0951      1.00000
    157     -16.0074      1.00000
    158     -16.0007      1.00000
    159     -15.9964      1.00000
    160     -15.9736      1.00000
    161     -15.9731      1.00000
    162     -15.9628      1.00000
    163     -15.9605      1.00000
    164     -15.9566      1.00000
    165     -15.9451      1.00000
    166     -15.9290      1.00000
    167     -15.9238      1.00000
    168     -15.9143      1.00000
    169     -15.9091      1.00000
    170     -15.9006      1.00000
    171     -15.8985      1.00000
    172     -15.8896      1.00000
    173     -15.8840      1.00000
    174     -15.8679      1.00000
    175     -15.8589      1.00000
    176     -15.8226      1.00000
    177     -15.8119      1.00000
    178     -15.7452      1.00000
    179     -15.7409      1.00000
    180     -15.7109      1.00000
    181     -15.6951      1.00000
    182     -15.6825      1.00000
    183     -15.6718      1.00000
    184     -15.6559      1.00000
    185     -15.6268      1.00000
    186     -15.6254      1.00000
    187     -15.6037      1.00000
    188     -15.5946      1.00000
    189     -15.5913      1.00000
    190     -15.5735      1.00000
    191     -15.5554      1.00000
    192     -15.5538      1.00000
    193     -15.5487      1.00000
    194     -15.5398      1.00000
    195     -15.5304      1.00000
    196     -15.5204      1.00000
    197     -15.5164      1.00000
    198     -15.4904      1.00000
    199     -15.4900      1.00000
    200     -15.4725      1.00000
    201     -15.4654      1.00000
    202     -15.4225      1.00000
    203     -15.4081      1.00000
    204     -15.3827      1.00000
    205     -15.3750      1.00000
    206     -15.3696      1.00000
    207     -15.0382      1.00000
    208     -15.0178      1.00000
    209     -14.8214      1.00000
    210     -14.6310      1.00000
    211     -14.6279      1.00000
    212     -14.5028      1.00000
    213      -3.0514      1.00000
    214      -3.0428      1.00000
    215      -3.0309      1.00000
    216      -3.0215      1.00000
    217      -3.0180      1.00000
    218      -3.0093      1.00000
    219      -2.9828      1.00000
    220      -2.9780      1.00000
    221      -2.9709      1.00000
    222      -2.9510      1.00000
    223      -2.9464      1.00000
    224      -2.9347      1.00000
    225      -2.9207      1.00000
    226      -2.9113      1.00000
    227      -2.8852      1.00000
    228      -2.8728      1.00000
    229      -2.8415      1.00000
    230      -2.8210      1.00000
    231      -2.8038      1.00000
    232      -2.7183      1.00000
    233      -2.7071      1.00000
    234      -2.5714      1.00000
    235      -2.5462      1.00000
    236      -2.4282      1.00000
    237      -2.3857      1.00000
    238      -2.3812      1.00000
    239      -2.3804      1.00000
    240      -2.3735      1.00000
    241      -2.2836      1.00000
    242      -2.2230      1.00000
    243      -2.2226      1.00000
    244      -2.2216      1.00000
    245      -2.0929      1.00000
    246      -2.0298      1.00000
    247      -1.9839      1.00000
    248      -1.9558      1.00000
    249      -1.9495      1.00000
    250      -1.9463      1.00000
    251      -1.9385      1.00000
    252      -1.9266      1.00000
    253      -1.9228      1.00000
    254      -1.9121      1.00000
    255      -1.9062      1.00000
    256      -1.9053      1.00000
    257      -1.9009      1.00000
    258      -1.8822      1.00000
    259      -1.8791      1.00000
    260      -1.8419      1.00000
    261      -1.8156      1.00000
    262      -1.8143      1.00000
    263      -1.8106      1.00000
    264      -1.7950      1.00000
    265      -1.7671      1.00000
    266      -1.7571      1.00000
    267      -1.7341      1.00000
    268      -1.6893      1.00000
    269      -1.6548      1.00000
    270      -1.6483      1.00000
    271      -1.6337      1.00000
    272      -1.6313      1.00000
    273      -1.6251      1.00000
    274      -1.5034      1.00000
    275      -1.4560      1.00000
    276      -1.4317      1.00000
    277      -1.4072      1.00000
    278      -1.3745      1.00000
    279      -1.3664      1.00000
    280      -1.3468      1.00000
    281      -1.3332      1.00000
    282      -1.3186      1.00000
    283      -1.2847      1.00000
    284      -1.2818      1.00000
    285      -1.2747      1.00000
    286      -1.2675      1.00000
    287      -1.2581      1.00000
    288      -1.2425      1.00000
    289      -1.2249      1.00000
    290      -1.2189      1.00000
    291      -1.2182      1.00000
    292      -1.2056      1.00000
    293      -1.1807      1.00000
    294      -1.1756      1.00000
    295      -1.1638      1.00000
    296      -1.1470      1.00000
    297      -1.1414      1.00000
    298      -1.1306      1.00000
    299      -1.1196      1.00000
    300      -1.1156      1.00000
    301      -1.0863      1.00000
    302      -1.0817      1.00000
    303      -1.0762      1.00000
    304      -1.0693      1.00000
    305      -1.0452      1.00000
    306      -1.0420      1.00000
    307      -1.0350      1.00000
    308      -1.0248      1.00000
    309      -1.0193      1.00000
    310      -1.0020      1.00000
    311      -1.0006      1.00000
    312      -0.9903      1.00000
    313      -0.9341      1.00000
    314      -0.9082      1.00000
    315      -0.9069      1.00000
    316      -0.8832      1.00000
    317      -0.8731      1.00000
    318      -0.8218      1.00000
    319      -0.8213      1.00000
    320      -0.7685      1.00000
    321      -0.7352      1.00000
    322      -0.6913      1.00000
    323      -0.5854      1.00000
    324      -0.5758      1.00000
    325      -0.5616      1.00000
    326      -0.3641      1.00000
    327      -0.2725      1.00000
    328      -0.2463      1.00000
    329      -0.2431      1.00000
    330      -0.2197      1.00000
    331      -0.2129      1.00000
    332      -0.1812      1.00000
    333      -0.1628      1.00000
    334      -0.1399      1.00000
    335      -0.1278      1.00000
    336      -0.1234      1.00000
    337      -0.1217      1.00000
    338      -0.1189      1.00000
    339      -0.1134      1.00000
    340      -0.0926      1.00000
    341      -0.0365      1.00000
    342      -0.0180      1.00000
    343       0.0225      1.00000
    344       0.0389      1.00000
    345       0.0989      1.00000
    346       0.1580      1.00000
    347       0.2135      1.00000
    348       0.3407      1.00000
    349       0.3810      1.00000
    350       0.3964      1.00000
    351       0.4261      1.00000
    352       0.4466      1.00000
    353       0.4491      1.00000
    354       0.4527      1.00000
    355       0.4552      1.00000
    356       0.4738      1.00000
    357       0.4840      1.00000
    358       0.4935      1.00000
    359       0.5394      1.00000
    360       0.5483      1.00000
    361       0.5556      1.00000
    362       0.5701      1.00000
    363       0.5857      1.00000
    364       0.6225      1.00000
    365       0.6692      1.00000
    366       0.6946      1.00000
    367       0.7138      1.00000
    368       0.7204      1.00000
    369       0.7877      1.00000
    370       0.7910      1.00000
    371       0.8013      1.00000
    372       0.8667      1.00000
    373       0.8676      1.00000
    374       0.9297      1.00000
    375       0.9698      1.00000
    376       1.0841      1.00000
    377       1.1049      1.00000
    378       1.1388      1.00000
    379       1.1675      1.00000
    380       1.1734      1.00000
    381       1.1794      1.00000
    382       1.2018      1.00000
    383       1.2389      1.00000
    384       1.2619      1.00000
    385       1.2637      1.00000
    386       1.2662      1.00000
    387       1.2707      1.00000
    388       1.2819      1.00000
    389       1.3044      1.00000
    390       1.3230      1.00000
    391       1.3252      1.00000
    392       1.3299      1.00000
    393       1.3323      1.00000
    394       1.3599      1.00000
    395       1.3755      1.00000
    396       1.3841      1.00000
    397       1.3901      1.00000
    398       1.4212      1.00000
    399       1.4513      1.00000
    400       1.4681      1.00000
    401       1.4794      1.00000
    402       1.5081      1.00000
    403       1.5455      1.00000
    404       1.5518      1.00000
    405       1.5822      1.00000
    406       1.5939      1.00000
    407       1.6292      1.00000
    408       1.6966      1.00000
    409       1.7034      1.00000
    410       1.7256      1.00000
    411       1.7794      1.00000
    412       1.8502      1.00000
    413       1.8660      1.00000
    414       1.9097      1.00000
    415       1.9159      1.00000
    416       1.9221      1.00000
    417       2.0013      1.00000
    418       2.0036      1.00000
    419       2.0176      1.00000
    420       2.0486      1.00000
    421       2.0971      1.00000
    422       2.1023      1.00000
    423       2.1249      1.00000
    424       2.1449      1.00000
    425       4.6657      0.00000
    426       4.7097      0.00000
    427       4.7364      0.00000
    428       4.7748      0.00000
    429       5.9102      0.00000
    430       6.2696      0.00000
    431       6.3735      0.00000
    432       6.7161      0.00000
    433       6.8122      0.00000
    434       6.8357      0.00000
    435       6.8529      0.00000
    436       6.8867      0.00000
    437       6.9054      0.00000
    438       6.9239      0.00000
    439       6.9265      0.00000
    440       6.9302      0.00000
    441       6.9977      0.00000
    442       7.0242      0.00000
    443       7.0268      0.00000
    444       7.0285      0.00000
    445       7.0421      0.00000
    446       7.0618      0.00000
    447       7.0810      0.00000
    448       7.0926      0.00000
    449       7.1216      0.00000
    450       7.1303      0.00000
    451       7.1323      0.00000
    452       7.1552      0.00000
    453       7.1556      0.00000
    454       7.1560      0.00000
    455       7.1928      0.00000
    456       7.2127      0.00000
    457       7.2222      0.00000
    458       7.2578      0.00000
    459       7.2591      0.00000
    460       7.2610      0.00000
    461       7.2791      0.00000
    462       7.2889      0.00000
    463       7.2892      0.00000
    464       7.3204      0.00000
    465       7.3411      0.00000
    466       7.3437      0.00000
    467       7.3491      0.00000
    468       7.3778      0.00000
    469       7.3894      0.00000
    470       7.4197      0.00000
    471       7.4429      0.00000
    472       7.4490      0.00000
    473       7.4604      0.00000
    474       7.4650      0.00000
    475       7.4669      0.00000
    476       7.4907      0.00000
    477       7.5005      0.00000
    478       7.5015      0.00000
    479       7.5067      0.00000
    480       7.5092      0.00000
    481       7.5127      0.00000
    482       7.5239      0.00000
    483       7.5386      0.00000
    484       7.5656      0.00000
    485       7.5704      0.00000
    486       7.5985      0.00000
    487       7.6606      0.00000
    488       7.6839      0.00000
    489       7.7051      0.00000
    490       7.7188      0.00000
    491       7.7678      0.00000
    492       7.7700      0.00000
    493       7.7718      0.00000
    494       7.7835      0.00000
    495       7.7871      0.00000
    496       7.8672      0.00000
    497       7.8789      0.00000
    498       7.8932      0.00000
    499       7.9002      0.00000
    500       7.9116      0.00000
    501       7.9221      0.00000
    502       7.9547      0.00000
    503       7.9961      0.00000
    504       8.0125      0.00000
    505       8.0535      0.00000
    506       8.0669      0.00000
    507       8.1644      0.00000
    508       8.1999      0.00000
    509       8.2091      0.00000
    510       8.2636      0.00000
    511       8.2697      0.00000
    512       8.3153      0.00000
    513       8.3306      0.00000
    514       8.3480      0.00000
    515       8.3569      0.00000
    516       8.3613      0.00000
    517       8.3956      0.00000
    518       8.4077      0.00000
    519       8.4113      0.00000
    520       8.4220      0.00000
    521       8.4248      0.00000
    522       8.4396      0.00000
    523       8.4739      0.00000
    524       8.4900      0.00000
    525       8.5025      0.00000
    526       8.5351      0.00000
    527       8.6138      0.00000
    528       8.6227      0.00000
    529       8.6664      0.00000
    530       8.6728      0.00000
    531       8.6906      0.00000
    532       8.7487      0.00000
    533       8.7732      0.00000
    534       8.7859      0.00000
    535       8.8590      0.00000
    536       8.9240      0.00000
    537       9.0704      0.00000
    538       9.0860      0.00000
    539       9.1139      0.00000
    540       9.1365      0.00000
    541       9.1424      0.00000
    542       9.2060      0.00000
    543       9.2255      0.00000
    544       9.2567      0.00000
    545       9.2824      0.00000
    546       9.6023      0.00000
    547       9.6402      0.00000
    548       9.7054      0.00000
    549       9.7456      0.00000
    550       9.7640      0.00000
    551       9.7694      0.00000
    552       9.7710      0.00000
    553       9.8151      0.00000
    554       9.8291      0.00000
    555       9.8388      0.00000
    556       9.8401      0.00000
    557       9.8596      0.00000
    558       9.8969      0.00000
    559       9.9607      0.00000
    560      10.0006      0.00000
    561      10.0097      0.00000
    562      10.0384      0.00000
    563      10.0428      0.00000
    564      10.0559      0.00000
    565      10.0679      0.00000
    566      10.0756      0.00000
    567      10.1089      0.00000
    568      10.1450      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
 -4.757 -19.257   0.014   0.012  -0.000  -0.016  -0.011   0.000
-19.257   7.215   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.163   0.012  -0.000   7.556  -0.009   0.000
  0.012   0.003   0.012 -23.225  -0.000  -0.009   7.599   0.000
 -0.000  -0.000  -0.000  -0.000 -23.235   0.000   0.000   7.606
 -0.016   0.002   7.556  -0.009   0.000   6.380   0.004  -0.000
 -0.011   0.002  -0.009   7.599   0.000   0.004   6.366  -0.000
  0.000  -0.000   0.000   0.000   7.606  -0.000  -0.000   6.359
 -0.000  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.006  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.008  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.759 -19.255   0.015   0.012  -0.000  -0.017  -0.012   0.000
-19.255   7.212   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.015   0.007 -23.162   0.012  -0.000   7.556  -0.009   0.000
  0.012   0.003   0.012 -23.224  -0.000  -0.009   7.598   0.000
 -0.000  -0.000  -0.000  -0.000 -23.233   0.000   0.000   7.605
 -0.017   0.002   7.556  -0.009   0.000   6.381   0.004  -0.000
 -0.012   0.002  -0.009   7.598   0.000   0.004   6.366  -0.000
  0.000  -0.000   0.000   0.000   7.605  -0.000  -0.000   6.359
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.012  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.007   0.030   0.014  -0.000  -0.013  -0.011   0.000
 -0.008  -0.010  -0.014   0.009   0.000   0.009  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.022   0.000  -0.013   0.007
 -0.138   1.530  -0.003  -0.001   0.000  -0.038  -0.002   0.000  -0.002   0.192  -0.198   0.001  -0.158   0.001  -0.118   0.121
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.014  -0.000   0.056  -0.000   0.003  -0.013
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.050  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.003  -0.431   0.072   0.001   0.147  -0.002   0.271  -0.042
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.035   0.036  -0.001   0.275  -0.001   0.024  -0.020
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.004   0.001  -0.001   0.317  -0.000   0.001  -0.001   0.001
 -0.000  -0.002   0.000   0.000   0.004   0.003   0.001  -0.004   2.830  -0.006   0.003   0.189   0.022  -1.678   0.004  -0.002
  0.015   0.192  -0.069  -0.005   0.000  -0.431  -0.035   0.001  -0.006   3.913  -0.237  -0.003  -0.522   0.004  -2.432   0.134
 -0.007  -0.198   0.015   0.014  -0.000   0.072   0.036  -0.001   0.003  -0.237   8.575   0.006   0.246  -0.002   0.133  -5.564
 -0.000   0.001   0.000  -0.000   0.050   0.001  -0.001   0.317   0.189  -0.003   0.006   3.285   0.005  -0.118   0.002  -0.004
 -0.022  -0.158   0.032   0.056  -0.000   0.147   0.275  -0.000   0.022  -0.522   0.246   0.005   9.944  -0.015   0.331  -0.148
  0.000   0.001  -0.000  -0.000  -0.004  -0.002  -0.001   0.001  -1.678   0.004  -0.002  -0.118  -0.015   0.997  -0.002   0.002
 -0.013  -0.118   0.062   0.003  -0.000   0.271   0.024  -0.001   0.004  -2.432   0.133   0.002   0.331  -0.002   1.532  -0.082
  0.007   0.121  -0.012  -0.013   0.000  -0.042  -0.020   0.001  -0.002   0.134  -5.564  -0.004  -0.148   0.002  -0.082   3.656
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.210  -0.118   0.002  -0.004  -2.085  -0.003   0.075  -0.001   0.003
  0.020   0.089  -0.026  -0.050   0.000  -0.094  -0.194   0.000  -0.015   0.331  -0.148  -0.003  -6.548   0.011  -0.220   0.095
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.016  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.314   1.655  10.196
    2        2.226   6.314   1.655  10.196
    3        2.234   6.325   1.649  10.207
    4        2.230   6.319   1.618  10.166
    5        2.230   6.319   1.618  10.167
    6        2.234   6.325   1.649  10.207
    7        2.230   6.319   1.618  10.167
    8        2.230   6.319   1.618  10.166
    9        2.239   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.318   1.619  10.166
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.621  10.169
   17        2.229   6.318   1.619  10.167
   18        2.230   6.319   1.624  10.173
   19        2.230   6.318   1.624  10.173
   20        2.231   6.322   1.620  10.173
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.321   1.621  10.173
   24        2.230   6.318   1.624  10.173
   25        2.230   6.319   1.624  10.173
   26        2.231   6.322   1.620  10.174
   27        2.234   6.324   1.632  10.191
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.618  10.166
   30        2.232   6.321   1.627  10.181
   31        2.230   6.319   1.620  10.168
   32        2.230   6.319   1.619  10.168
   33        2.234   6.324   1.632  10.191
   34        2.229   6.319   1.618  10.166
   35        2.229   6.319   1.618  10.166
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.472   0.000   5.069
   46        1.597   3.472   0.000   5.069
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.893
   55        1.576   3.549   0.000   5.125
   56        1.576   3.549   0.000   5.125
   57        1.577   3.556   0.000   5.133
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.556   0.000   5.133
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.252   0.000   4.860
   64        1.577   3.554   0.000   5.130
   65        1.577   3.553   0.000   5.130
   66        1.577   3.566   0.000   5.143
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.252   0.000   4.860
   70        1.577   3.553   0.000   5.130
   71        1.577   3.554   0.000   5.130
   72        1.577   3.547   0.000   5.123
   73        1.576   3.547   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.547   0.000   5.123
   79        1.577   3.547   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.553   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.577   3.549   0.000   5.125
   94        1.577   3.549   0.000   5.125
   95        1.577   3.553   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.128
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.552   0.000   5.128
--------------------------------------------------
tot        191.744 475.653  57.033 724.429



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.035   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.013
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.013
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.386  -0.235   3.208
 
    CHARGE:  cpu time    0.1120: real time    0.1129
    FORLOC:  cpu time    0.0325: real time    0.0330
    FORHF :  cpu time  118.3592: real time  122.4697
    FORNL :  cpu time    0.8271: real time    0.8612
    STRESS:  cpu time    2.4761: real time    2.5389
    FORCOR:  cpu time    0.3499: real time    0.3517
    FORHAR:  cpu time    0.0464: real time    0.0465
    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  -21676.35492-21534.09686-14638.37825    -3.76900     0.32243     1.56746
  Hartree  7184.10875  7205.51458 11741.17740    -2.12900     0.17511     0.85399
  E(xc)   -3309.34051 -3309.56134 -3308.27016    -0.00201     0.00038     0.00189
  Local     169.57673    44.21403-11316.50388     5.69447    -0.49448    -2.41738
  n-local -1025.54319 -1019.59359 -1022.29762    -0.00191    -0.00882    -0.02831
  augment  2313.53540  2309.61476  2305.07020    -0.00070     0.00264     0.01423
  Kinetic 15847.13350 15812.36321 15744.87674     0.23684     0.00102     0.03324
  Fock    -2678.15460 -2678.77032 -2680.25544     0.02200    -0.02456    -0.03700
  -------------------------------------------------------------------------------------
  Total      -5.79562    -1.07231    -5.33779     0.05067    -0.02628    -0.01188
  in kB      -7.56264    -1.39924    -6.96522     0.06612    -0.03429    -0.01550
  external pressure =       -5.31 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
 -----------------------------------------------------------------------------------------------
   0.599E+00 0.106E+03 -.377E+02   -.606E+00 -.105E+03 0.381E+02   0.920E-02 -.123E+01 -.411E+00   -.101E-02 -.101E-01 0.461E-02
   -.634E+00 -.106E+03 -.376E+02   0.641E+00 0.106E+03 0.380E+02   -.861E-02 0.123E+01 -.411E+00   0.528E-03 0.972E-02 0.446E-02
   0.133E+03 0.512E+00 -.247E+02   -.133E+03 -.521E+00 0.244E+02   0.355E+00 0.370E-01 -.396E+00   -.145E-02 0.436E-03 -.645E-02
   0.220E+02 0.493E+02 -.483E+00   -.221E+02 -.491E+02 0.484E+00   -.126E+00 0.180E+00 0.734E-01   -.177E-02 -.766E-02 -.199E-02
   0.224E+02 -.493E+02 -.284E+00   -.225E+02 0.491E+02 0.285E+00   -.115E+00 -.163E+00 0.820E-01   -.290E-02 0.574E-02 -.488E-03
   -.133E+03 -.827E-01 -.247E+02   0.133E+03 0.777E-01 0.244E+02   -.359E+00 -.160E-01 -.393E+00   0.223E-02 -.106E-02 -.635E-02
   -.223E+02 0.492E+02 -.289E+00   0.224E+02 -.490E+02 0.295E+00   0.117E+00 0.162E+00 0.827E-01   0.299E-02 -.594E-02 -.806E-03
   -.219E+02 -.494E+02 -.488E+00   0.220E+02 0.492E+02 0.491E+00   0.126E+00 -.174E+00 0.764E-01   0.182E-02 0.691E-02 -.220E-02
   -.872E+00 -.201E+03 -.947E+02   0.842E+00 0.200E+03 0.963E+02   -.365E-01 -.875E+00 0.254E+01   0.106E-02 0.913E-02 0.263E-02
   0.754E+00 0.201E+03 -.947E+02   -.722E+00 -.200E+03 0.962E+02   0.251E-01 0.881E+00 0.254E+01   -.161E-02 -.809E-02 0.226E-02
   -.106E+00 -.260E-01 -.126E+02   0.110E+00 0.292E-01 0.134E+02   -.269E-03 -.111E-04 0.252E+00   -.396E-03 -.832E-03 -.646E-02
   0.480E+02 -.459E+02 -.500E+02   -.482E+02 0.457E+02 0.496E+02   -.206E+00 -.128E+00 -.401E+00   -.118E-02 0.125E-01 0.372E-03
   0.485E+02 0.449E+02 -.499E+02   -.487E+02 -.447E+02 0.495E+02   -.121E+00 0.682E-01 -.406E+00   -.283E-02 -.125E-01 0.147E-02
   0.130E+02 -.717E+00 -.180E+02   -.131E+02 0.717E+00 0.179E+02   -.762E-01 -.158E-01 -.123E+00   -.438E-02 0.175E-02 -.285E-02
   -.484E+02 -.450E+02 -.500E+02   0.486E+02 0.448E+02 0.496E+02   0.116E+00 -.706E-01 -.404E+00   0.318E-02 0.132E-01 0.142E-02
   -.479E+02 0.459E+02 -.499E+02   0.481E+02 -.457E+02 0.496E+02   0.206E+00 0.123E+00 -.399E+00   0.134E-02 -.118E-01 0.208E-03
   -.132E+02 0.592E+00 -.180E+02   0.132E+02 -.585E+00 0.180E+02   0.708E-01 0.146E-01 -.124E+00   0.471E-02 -.324E-02 -.303E-02
   0.300E+02 -.511E+02 0.624E+01   -.305E+02 0.506E+02 -.575E+01   -.512E+00 -.357E+00 0.202E+00   -.452E-02 0.113E-01 -.273E-02
   0.296E+02 0.511E+02 0.635E+01   -.301E+02 -.506E+02 -.585E+01   -.510E+00 0.361E+00 0.195E+00   -.473E-02 -.938E-02 -.367E-02
   0.601E+01 -.325E+00 0.110E+02   -.608E+01 0.319E+00 -.110E+02   -.121E+00 -.785E-03 0.540E-01   0.223E-02 0.300E-03 0.739E-04
   0.384E+00 -.213E+02 0.739E+01   -.387E+00 0.211E+02 -.728E+01   -.401E-02 -.206E+00 0.124E+00   0.995E-03 0.728E-02 -.564E-03
   -.282E+00 0.212E+02 0.743E+01   0.283E+00 -.210E+02 -.732E+01   0.251E-02 0.192E+00 0.128E+00   -.167E-03 -.587E-02 -.608E-03
   0.625E+00 -.162E+00 0.758E+01   -.639E+00 0.162E+00 -.757E+01   0.516E-01 -.183E-01 0.843E-01   -.599E-03 -.174E-03 0.482E-03
   -.296E+02 -.511E+02 0.627E+01   0.301E+02 0.507E+02 -.577E+01   0.512E+00 -.360E+00 0.193E+00   0.409E-02 0.949E-02 -.351E-02
   -.302E+02 0.512E+02 0.620E+01   0.306E+02 -.507E+02 -.572E+01   0.508E+00 0.359E+00 0.202E+00   0.477E-02 -.105E-01 -.270E-02
   -.613E+01 0.282E+00 0.110E+02   0.621E+01 -.272E+00 -.110E+02   0.128E+00 0.464E-02 0.409E-01   -.256E-02 -.129E-02 0.120E-03
   0.148E+03 -.791E-01 0.220E+03   -.148E+03 0.778E-01 -.219E+03   0.671E+00 -.372E-02 0.113E+01   0.214E-02 -.458E-03 0.237E-03
   0.362E+02 0.605E+02 0.284E+02   -.362E+02 -.605E+02 -.286E+02   -.641E-01 -.583E-01 -.150E+00   -.167E-02 -.882E-02 0.910E-03
   0.363E+02 -.604E+02 0.288E+02   -.364E+02 0.603E+02 -.290E+02   -.511E-01 0.493E-01 -.152E+00   -.163E-02 0.744E-02 0.866E-03
   0.630E-02 0.806E-01 0.474E+02   -.601E-02 -.816E-01 -.469E+02   0.101E-03 0.450E-03 0.660E+00   0.161E-03 0.681E-03 -.274E-02
   -.790E-01 0.222E+02 0.161E+02   0.752E-01 -.222E+02 -.161E+02   -.805E-02 0.950E-02 0.310E-01   0.337E-03 -.873E-02 -.139E-02
   0.307E+00 -.221E+02 0.161E+02   -.303E+00 0.222E+02 -.161E+02   0.660E-02 -.689E-02 0.283E-01   0.700E-03 0.808E-02 -.131E-02
   -.148E+03 0.151E+00 0.220E+03   0.148E+03 -.155E+00 -.219E+03   -.670E+00 0.416E-02 0.113E+01   -.227E-02 0.180E-02 0.218E-03
   -.364E+02 0.603E+02 0.289E+02   0.364E+02 -.603E+02 -.291E+02   0.515E-01 -.495E-01 -.151E+00   0.137E-02 -.826E-02 0.615E-03
   -.362E+02 -.606E+02 0.284E+02   0.363E+02 0.606E+02 -.286E+02   0.647E-01 0.575E-01 -.151E+00   0.132E-02 0.834E-02 0.133E-02
   -.347E-01 0.611E-02 -.111E+03   0.402E-01 -.311E-02 0.112E+03   -.477E-02 -.261E-02 -.781E+00   -.167E-03 0.455E-03 0.123E-01
   0.108E+01 0.366E+02 0.773E+02   -.118E+01 -.359E+02 -.840E+02   0.868E-01 -.533E+00 0.585E+01   -.101E-02 -.735E-02 0.352E-02
   -.119E+01 -.367E+02 0.773E+02   0.130E+01 0.361E+02 -.841E+02   -.930E-01 0.524E+00 0.585E+01   0.626E-03 0.689E-02 0.373E-02
   0.356E+02 0.671E+00 0.845E+02   -.349E+02 -.742E+00 -.929E+02   -.630E+00 0.663E-01 0.734E+01   0.406E-03 -.567E-04 0.233E-02
   0.454E+01 0.169E+02 0.860E+02   -.388E+01 -.168E+02 -.929E+02   -.562E+00 -.876E-01 0.604E+01   -.215E-02 -.657E-02 -.249E-02
   0.467E+01 -.157E+02 0.860E+02   -.401E+01 0.155E+02 -.929E+02   -.567E+00 0.174E+00 0.604E+01   -.267E-02 0.531E-02 -.452E-02
   -.356E+02 -.536E+00 0.845E+02   0.349E+02 0.595E+00 -.929E+02   0.629E+00 -.524E-01 0.734E+01   -.197E-03 0.727E-03 0.232E-02
   -.466E+01 0.158E+02 0.860E+02   0.399E+01 -.156E+02 -.929E+02   0.570E+00 -.173E+00 0.604E+01   0.302E-02 -.548E-02 -.486E-02
   -.453E+01 -.169E+02 0.860E+02   0.387E+01 0.168E+02 -.929E+02   0.562E+00 0.857E-01 0.604E+01   0.232E-02 0.605E-02 -.282E-02
   0.345E+00 -.309E+03 -.214E+03   -.423E+00 0.327E+03 0.230E+03   0.689E-01 -.154E+02 -.140E+02   -.215E-03 0.799E-02 0.759E-02
   -.370E+00 0.309E+03 -.213E+03   0.446E+00 -.327E+03 0.230E+03   -.674E-01 0.154E+02 -.140E+02   0.439E-04 -.826E-02 0.793E-02
   -.971E-02 0.496E-01 -.119E+03   0.847E-02 -.549E-01 0.127E+03   0.110E-02 0.429E-02 -.658E+01   -.571E-04 -.427E-03 -.267E-02
   0.628E+02 -.212E+02 -.105E+03   -.647E+02 0.202E+02 0.112E+03   0.162E+01 0.871E+00 -.601E+01   0.498E-02 0.107E-01 0.543E-03
   0.631E+02 0.197E+02 -.105E+03   -.650E+02 -.185E+02 0.112E+03   0.165E+01 -.102E+01 -.599E+01   0.751E-02 -.808E-02 -.968E-03
   0.585E+01 -.468E+00 -.100E+03   -.595E+01 0.517E+00 0.107E+03   0.111E+00 -.504E-01 -.599E+01   -.174E-02 0.422E-03 -.491E-03
   -.630E+02 -.200E+02 -.105E+03   0.649E+02 0.189E+02 0.112E+03   -.165E+01 0.993E+00 -.599E+01   -.744E-02 0.857E-02 -.116E-02
   -.628E+02 0.210E+02 -.105E+03   0.647E+02 -.200E+02 0.112E+03   -.163E+01 -.887E+00 -.600E+01   -.477E-02 -.103E-01 0.469E-03
   -.582E+01 0.403E+00 -.100E+03   0.593E+01 -.444E+00 0.107E+03   -.110E+00 0.408E-01 -.600E+01   0.187E-02 -.120E-02 -.729E-03
   -.364E-01 -.236E-04 0.150E+03   0.402E-01 0.821E-03 -.152E+03   -.306E-02 -.978E-03 0.165E+01   -.237E-03 0.409E-03 -.118E-01
   0.245E+00 0.473E+02 -.746E+02   -.263E+00 -.473E+02 0.817E+02   0.159E-01 -.188E-01 -.618E+01   -.211E-03 -.751E-02 0.898E-03
   -.275E+00 -.473E+02 -.746E+02   0.293E+00 0.473E+02 0.817E+02   -.160E-01 0.181E-01 -.618E+01   -.800E-04 0.702E-02 0.100E-02
   0.388E+02 0.270E+00 -.468E+02   -.378E+02 -.288E+00 0.507E+02   -.833E+00 0.155E-01 -.342E+01   -.162E-02 -.556E-03 -.996E-03
   0.156E+02 0.157E+02 -.932E+02   -.159E+02 -.156E+02 0.101E+03   0.294E+00 -.120E+00 -.649E+01   -.199E-02 -.689E-02 0.153E-02
   0.155E+02 -.158E+02 -.931E+02   -.158E+02 0.157E+02 0.101E+03   0.279E+00 0.102E+00 -.646E+01   -.396E-02 0.868E-02 0.257E-02
   -.388E+02 -.172E+00 -.468E+02   0.378E+02 0.184E+00 0.507E+02   0.829E+00 -.103E-01 -.342E+01   0.165E-02 0.117E-02 -.100E-02
   -.154E+02 0.159E+02 -.931E+02   0.158E+02 -.157E+02 0.101E+03   -.274E+00 -.105E+00 -.647E+01   0.407E-02 -.908E-02 0.273E-02
   -.155E+02 -.158E+02 -.932E+02   0.158E+02 0.156E+02 0.101E+03   -.288E+00 0.121E+00 -.649E+01   0.219E-02 0.652E-02 0.164E-02
   0.263E+03 0.376E+00 0.122E+03   -.281E+03 -.478E+00 -.134E+03   0.155E+02 0.894E-01 0.107E+02   -.340E-02 -.167E-03 -.105E-01
   0.300E+02 0.375E+02 0.101E+03   -.306E+02 -.369E+02 -.109E+03   0.529E+00 -.504E+00 0.665E+01   0.253E-02 -.847E-02 0.395E-02
   0.302E+02 -.386E+02 0.101E+03   -.308E+02 0.381E+02 -.109E+03   0.527E+00 0.423E+00 0.663E+01   0.141E-02 0.124E-01 0.395E-02
   0.189E-01 0.109E+00 0.763E+02   -.199E-01 -.120E+00 -.800E+02   0.932E-03 0.102E-01 0.322E+01   0.633E-04 0.460E-03 0.587E-02
   0.158E+00 0.255E+02 0.102E+03   -.166E+00 -.262E+02 -.109E+03   -.108E-02 0.658E+00 0.637E+01   0.915E-04 -.149E-02 0.515E-02
   -.937E-01 -.255E+02 0.101E+03   0.101E+00 0.263E+02 -.109E+03   -.330E-03 -.660E+00 0.637E+01   0.260E-03 0.105E-02 0.522E-02
   -.263E+03 -.292E+00 0.122E+03   0.281E+03 0.382E+00 -.134E+03   -.155E+02 -.805E-01 0.107E+02   0.315E-02 0.145E-02 -.104E-01
   -.303E+02 0.385E+02 0.101E+03   0.309E+02 -.380E+02 -.109E+03   -.532E+00 -.428E+00 0.663E+01   -.119E-02 -.130E-01 0.398E-02
   -.300E+02 -.375E+02 0.101E+03   0.306E+02 0.369E+02 -.109E+03   -.530E+00 0.502E+00 0.666E+01   -.286E-02 0.799E-02 0.402E-02
   0.319E+02 -.364E+02 0.145E+03   -.317E+02 0.364E+02 -.152E+03   -.154E+00 0.189E-03 0.627E+01   -.990E-02 0.466E-02 0.841E-03
   0.316E+02 0.366E+02 0.145E+03   -.313E+02 -.366E+02 -.152E+03   -.196E+00 0.166E-01 0.627E+01   -.101E-01 -.360E-02 0.184E-02
   0.696E+01 0.172E-01 0.110E+03   -.675E+01 -.264E-01 -.117E+03   -.167E+00 0.989E-02 0.627E+01   -.281E-02 -.811E-03 0.216E-02
   -.127E+00 -.856E+01 0.112E+03   0.145E+00 0.845E+01 -.119E+03   -.157E-01 0.118E+00 0.634E+01   -.415E-03 0.394E-02 -.120E-02
   0.144E+00 0.852E+01 0.112E+03   -.158E+00 -.841E+01 -.119E+03   0.124E-01 -.123E+00 0.634E+01   0.778E-03 -.363E-02 -.117E-02
   0.141E+00 -.101E+00 0.107E+03   -.148E+00 0.109E+00 -.114E+03   0.741E-02 -.711E-02 0.628E+01   -.905E-04 -.117E-03 0.270E-04
   -.316E+02 -.366E+02 0.145E+03   0.313E+02 0.366E+02 -.152E+03   0.198E+00 -.134E-01 0.627E+01   0.992E-02 0.381E-02 0.199E-02
   -.319E+02 0.364E+02 0.145E+03   0.317E+02 -.364E+02 -.152E+03   0.154E+00 0.433E-02 0.627E+01   0.990E-02 -.425E-02 0.102E-02
   -.696E+01 0.835E-02 0.110E+03   0.675E+01 -.190E-02 -.117E+03   0.173E+00 -.826E-02 0.628E+01   0.258E-02 0.156E-03 0.237E-02
   0.227E+02 0.652E-01 -.110E+03   -.228E+02 -.727E-01 0.119E+03   0.116E+00 0.603E-02 -.843E+01   -.662E-02 0.319E-03 -.106E-01
   0.696E+01 0.135E+02 -.852E+02   -.677E+01 -.128E+02 0.918E+02   -.164E+00 -.673E+00 -.580E+01   -.189E-02 -.501E-02 0.347E-02
   0.696E+01 -.133E+02 -.854E+02   -.678E+01 0.126E+02 0.921E+02   -.161E+00 0.680E+00 -.581E+01   -.279E-03 0.352E-02 0.456E-02
   -.201E-02 0.192E+00 -.109E+03   0.221E-02 -.211E+00 0.117E+03   -.330E-03 0.168E-01 -.764E+01   0.283E-03 0.186E-03 -.467E-02
   0.686E-01 0.589E+01 -.923E+02   -.750E-01 -.550E+01 0.993E+02   0.334E-02 -.323E+00 -.608E+01   0.186E-02 -.123E-02 0.303E-02
   0.285E+00 -.550E+01 -.924E+02   -.307E+00 0.506E+01 0.994E+02   0.220E-01 0.362E+00 -.608E+01   -.133E-02 0.104E-02 0.302E-02
   -.227E+02 -.438E-01 -.110E+03   0.228E+02 0.490E-01 0.119E+03   -.117E+00 -.288E-02 -.844E+01   0.648E-02 0.512E-03 -.104E-01
   -.698E+01 0.133E+02 -.854E+02   0.679E+01 -.126E+02 0.921E+02   0.165E+00 -.679E+00 -.581E+01   0.458E-04 -.362E-02 0.498E-02
   -.691E+01 -.135E+02 -.851E+02   0.671E+01 0.128E+02 0.917E+02   0.173E+00 0.672E+00 -.579E+01   0.159E-02 0.439E-02 0.345E-02
   0.441E+02 -.415E+02 -.136E+03   -.455E+02 0.415E+02 0.143E+03   0.124E+01 0.396E-01 -.626E+01   0.837E-03 0.111E-01 0.486E-02
   0.421E+02 0.408E+02 -.135E+03   -.433E+02 -.407E+02 0.142E+03   0.104E+01 -.102E+00 -.624E+01   0.111E-02 -.108E-01 0.442E-02
   0.833E+01 0.377E+00 -.110E+03   -.891E+01 -.412E+00 0.118E+03   0.505E+00 0.307E-01 -.660E+01   0.149E-02 0.276E-03 -.210E-02
   0.100E+01 -.732E+01 -.120E+03   -.112E+01 0.692E+01 0.128E+03   0.107E+00 0.334E+00 -.720E+01   0.719E-03 0.895E-02 0.723E-03
   -.952E+00 0.728E+01 -.120E+03   0.107E+01 -.688E+01 0.128E+03   -.105E+00 -.339E+00 -.720E+01   -.123E-03 -.862E-02 0.864E-03
   0.276E+00 -.595E-01 -.107E+03   -.298E+00 0.643E-01 0.115E+03   0.218E-01 -.435E-02 -.655E+01   0.411E-04 -.298E-03 -.118E-02
   -.420E+02 -.409E+02 -.135E+03   0.432E+02 0.407E+02 0.142E+03   -.103E+01 0.105E+00 -.624E+01   -.130E-02 0.112E-01 0.421E-02
   -.441E+02 0.416E+02 -.136E+03   0.455E+02 -.415E+02 0.143E+03   -.124E+01 -.383E-01 -.626E+01   -.989E-03 -.107E-01 0.489E-02
   -.829E+01 -.417E+00 -.110E+03   0.886E+01 0.456E+00 0.118E+03   -.497E+00 -.338E-01 -.660E+01   -.183E-02 -.122E-02 -.237E-02
   -.146E+00 -.410E+02 0.589E+02   0.156E+00 0.423E+02 -.624E+02   -.959E-02 -.115E+01 0.299E+01   -.236E-03 0.243E-02 -.432E-02
   0.153E+00 0.410E+02 0.590E+02   -.166E+00 -.423E+02 -.625E+02   0.100E-01 0.115E+01 0.300E+01   -.128E-03 -.196E-02 -.403E-02
   -.257E+00 -.121E-01 0.103E+03   0.285E+00 0.139E-01 -.110E+03   -.269E-01 -.121E-02 0.627E+01   -.423E-03 -.525E-03 -.290E-02
   0.224E+02 -.201E+02 0.107E+03   -.232E+02 0.208E+02 -.116E+03   0.701E+00 -.601E+00 0.739E+01   -.368E-02 0.429E-03 -.131E-03
   0.226E+02 0.200E+02 0.107E+03   -.235E+02 -.207E+02 -.116E+03   0.717E+00 0.588E+00 0.740E+01   -.269E-02 -.100E-02 0.220E-02
   0.774E+01 -.207E+00 0.103E+03   -.796E+01 0.224E+00 -.110E+03   0.215E+00 -.172E-01 0.648E+01   -.136E-02 0.121E-02 0.698E-03
   -.226E+02 -.201E+02 0.107E+03   0.234E+02 0.208E+02 -.116E+03   -.714E+00 -.594E+00 0.740E+01   0.293E-02 0.134E-02 0.212E-02
   -.223E+02 0.201E+02 0.107E+03   0.231E+02 -.208E+02 -.116E+03   -.690E+00 0.594E+00 0.739E+01   0.392E-02 0.549E-05 -.828E-04
   -.869E+01 0.772E-01 0.102E+03   0.903E+01 -.820E-01 -.110E+03   -.305E+00 0.601E-02 0.645E+01   0.154E-02 -.192E-02 0.749E-03
 -----------------------------------------------------------------------------------------------
   0.400E-01 -.376E-02 0.143E+02   0.107E-12 0.362E-12 0.156E-12   0.998E-02 -.519E-04 -.236E+01   0.330E-03 -.115E-02 0.137E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00090      5.64267      2.38936        -0.006938      0.020604      0.007274
     -0.00076      9.45228      2.38946         0.003473     -0.014352      0.005566
      3.83049      1.88981      2.34282        -0.044160     -0.012224     -0.008217
      3.77016      5.66860      2.40004         0.002922      0.025283      0.010859
      3.76863      9.43094      2.39981         0.002578     -0.024795      0.011222
      7.49093      1.88492      2.34282         0.042145     -0.001416     -0.004448
      7.55276      5.66427      2.39983        -0.001224      0.031753      0.013827
      7.55118      9.42699      2.40012        -0.002303     -0.019713      0.012826
     -0.00367     -0.07922      0.12063        -0.004903     -0.019255     -0.028732
      0.00330      3.85333      0.12024         0.000783      0.019360     -0.032339
     -0.00011      7.54769     -0.01377         0.004105      0.001332      0.028252
      3.75480     -0.01122     -0.02127        -0.010035     -0.010971      0.011460
      3.76115      3.78558     -0.02169        -0.013062     -0.009972      0.004084
      3.77478      7.54758     -0.00457        -0.043199      0.009340      0.020405
      7.56005     -0.01170     -0.02169         0.010650      0.007656      0.009854
      7.56656      3.78500     -0.02139         0.007108      0.008110      0.010154
      7.54677      7.54768     -0.00418         0.039565     -0.006022      0.030031
      1.85069     -0.02743      7.20133        -0.010566     -0.004363      0.010884
      1.85313      3.80228      7.20050        -0.013520      0.011782      0.013318
      1.88458      7.54770      7.18375        -0.000081      0.004174      0.012793
      5.65942     -0.01563      7.20496        -0.001337     -0.007633     -0.022777
      5.66174      3.78870      7.20502         0.001791      0.006100     -0.023620
      5.66249      7.54706      7.18806        -0.001905     -0.004002     -0.012241
      9.46833     -0.02864      7.20057         0.009374     -0.008981      0.014287
      9.47033      3.80131      7.20111         0.016524      0.002666      0.012294
      9.43786      7.54754      7.18368         0.009194      0.001031      0.000549
      1.97780      1.88691      4.85914         0.014491      0.001617      0.049525
      1.88656      5.66237      4.78151        -0.029244      0.015879     -0.030954
      1.88581      9.43363      4.78255        -0.030205     -0.018149     -0.050104
      5.66074      1.88686      4.84249        -0.000066      0.000579      0.057896
      5.66122      5.66056      4.79247        -0.004263     -0.010706     -0.004204
      5.65994      9.43468      4.79259         0.006732      0.010001     -0.007713
      9.34369      1.88677      4.85933        -0.016302     -0.003145      0.045399
      9.43566      5.66161      4.78251         0.027598      0.017892     -0.053122
      9.43479      9.43277      4.78141         0.029392     -0.012409     -0.032777
      0.00005      1.88701      0.16278        -0.000177      0.000425     -0.024928
     -0.00252      5.71069      0.37187         0.000391     -0.002870     -0.019775
      0.00255      9.38460      0.37199        -0.000075      0.002792     -0.019562
      3.81411      1.88808      0.38959        -0.008414      0.004360      0.023558
      3.79382      5.66255      0.42291         0.012318     -0.016352     -0.012705
      3.79120      9.43467      0.42192         0.011975      0.004830     -0.011038
      7.50728      1.88579      0.38959         0.008214      0.000296      0.023305
      7.53020      5.66058      0.42192        -0.011425     -0.006067     -0.011599
      7.52758      9.43280      0.42296        -0.012193      0.013648     -0.014560
     -0.00628     -0.07451      1.91368         0.002210      0.030493     -0.001149
      0.00605      3.84835      1.91335        -0.002500     -0.032230      0.001829
     -0.00005      7.54759      1.95227        -0.000095     -0.000832      0.016443
      3.69668      0.01569      1.99212        -0.012039      0.041722      0.004838
      3.69810      3.76028      1.99298        -0.013208     -0.035653      0.001969
      3.77296      7.54912      1.98763         0.018822     -0.008682     -0.001266
      7.62329      0.01357      1.99302         0.012698      0.040336      0.001907
      7.62470      3.75820      1.99209         0.012076     -0.039740      0.004949
      7.54842      7.54622      1.98761        -0.018577      0.004941     -0.003602
     -0.00004      1.88693      4.62131         0.000021      0.000057      0.023337
      0.00059      5.65715      4.38758        -0.000159     -0.017924     -0.000100
     -0.00060      9.43799      4.38767        -0.000766      0.017944     -0.000195
      3.79560      1.88680      4.37121         0.027084     -0.000552     -0.009343
      3.78278      5.67020      4.37712        -0.007373      0.004100      0.010296
      3.78138      9.42715      4.37683        -0.006741     -0.007793      0.018058
      7.52584      1.88704      4.37121        -0.027365      0.001233     -0.009182
      7.54001      5.66814      4.37677         0.007591      0.006815      0.017889
      7.53857      9.42504      4.37711         0.007652     -0.003948      0.011360
      1.87650      1.88548      2.78048        -0.018699      0.001088     -0.000078
      1.89523      5.68058      2.81588        -0.002578     -0.006959      0.011801
      1.89379      9.41937      2.81618        -0.009362     -0.001516      0.009243
      5.66072      1.88694      2.80125         0.000027      0.000914     -0.023133
      5.66172      5.62669      2.80102        -0.009717     -0.025322     -0.002264
      5.65969      9.46860      2.80104         0.007737      0.024454     -0.001549
      9.44493      1.88835      2.78054         0.018333     -0.000754     -0.000479
      9.42754      5.67589      2.81612         0.010707      0.000693      0.009391
      9.42617      9.41460      2.81592         0.003135      0.006462      0.012934
      1.92409     -0.00413      5.19117         0.019971     -0.007572     -0.000808
      1.92657      3.77878      5.18978         0.014856      0.007953      0.005447
      1.89655      7.54812      5.20722         0.010222      0.001075     -0.007952
      5.66072     -0.00214      5.21262        -0.000969      0.032735     -0.001693
      5.66065      3.77594      5.21261         0.000456     -0.033763     -0.001933
      5.66093      7.54753      5.20617         0.001758     -0.000378      0.002693
      9.39480     -0.00504      5.18986        -0.014405     -0.008153      0.005357
      9.39726      3.77795      5.19119        -0.020029      0.008812     -0.000445
      9.42489      7.54717      5.20713        -0.009824     -0.002764     -0.005268
      1.89038      1.88753      6.76579         0.004849     -0.000459      0.025544
      1.88212      5.66112      6.77727         0.003614     -0.032242     -0.010629
      1.88093      9.43510      6.77778         0.003552      0.026182     -0.006683
      5.66068      1.88689      6.78067         0.000051     -0.000103     -0.016933
      5.66170      5.65939      6.77914        -0.000983      0.015871      0.001183
      5.65991      9.43572      6.77913         0.002326     -0.017323      0.000725
      9.43094      1.88619      6.76572        -0.004951      0.002670      0.027223
      9.44039      5.66018      6.77771        -0.004713     -0.024925     -0.005591
      9.43921      9.43417      6.77736        -0.003620      0.028051     -0.010356
      1.88469     -0.04451      9.16487         0.019013     -0.014525     -0.012526
      1.88722      3.82183      9.16481         0.026234      0.009528     -0.019636
      1.90047      7.54610      9.15594        -0.000737      0.000358     -0.003885
      5.65944     -0.02721      9.17386         0.006091     -0.001027      0.006228
      5.66187      3.80102      9.17381        -0.005300      0.000652      0.006879
      5.66098      7.54760      9.16503         0.002366     -0.000524     -0.014501
      9.43415     -0.04801      9.16506        -0.025945     -0.009081     -0.022150
      9.43658      3.81841      9.16476        -0.020238      0.014485     -0.012032
      9.42094      7.54923      9.15593         0.000255     -0.001187     -0.006109
     -0.00127      0.02415      7.55888        -0.000529      0.008555     -0.018838
      0.00115      3.74968      7.55880        -0.001972     -0.008416     -0.018592
      0.00007      7.54766      7.57421        -0.003507     -0.000134     -0.019302
      3.77089      0.01171      7.60307        -0.013809      0.003847      0.002973
      3.77276      3.76298      7.60260        -0.009803     -0.004491      0.013221
      3.77736      7.54808      7.59515         0.017253     -0.001407     -0.007788
      7.54861      0.01080      7.60273         0.009911      0.004618      0.012204
      7.55041      3.76218      7.60295         0.015148     -0.004570      0.004700
      7.54441      7.54716      7.59493        -0.011236      0.000191     -0.008833
 -----------------------------------------------------------------------------------
    total drift:                                0.008012      0.003013     -0.139454


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01425041 eV

  energy  without entropy=    -1173.01425041  energy(sigma->0) =    -1173.01425041
 
 d Force = 0.2989274E-03[-0.286E-04, 0.627E-03]  d Energy = 0.2762526E-03 0.227E-04
 d Force =-0.1917860E+00[-0.197E+00,-0.187E+00]  d Ewald  =-0.1917923E+00 0.633E-05


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


    POTLOK:  cpu time    2.7764: real time    2.7984


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




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


    WAVPRE:  cpu time    0.0371: real time    0.0469
    FEWALD:  cpu time    0.0034: real time    0.0034

 real space projection operators:
  total allocation   :      26267.33 KBytes
  max/ min on nodes  :       2195.75       2176.55

    ORTHCH:  cpu time    0.3339: real time    0.3344
     LOOP+:  cpu time  437.9915: real time  459.8320


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


    POTLOK:  cpu time    0.3194: real time    0.3202
    SETDIJ:  cpu time    2.4924: real time    2.4960
     EDDAV:  cpu time   60.0393: real time   60.7955
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1249: real time    0.1261
    MIXING:  cpu time    0.0021: real time    0.0021
    --------------------------------------------
      LOOP:  cpu time   62.9795: real time   63.7412

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1187604E-01  (-0.6711419E-01)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9562776 magnetization       0.8744250

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.95855259
  -exchange      EXHF   =      2657.73017196
  -V(xc)+E(xc)   XCENC  =      3212.53632118
  PAW double counting   =    103453.46325922  -102501.36427539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.07117437
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00237856 eV

  energy without entropy =    -1173.00237856  energy(sigma->0) =    -1173.00237856
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3216
    SETDIJ:  cpu time    2.4285: real time    2.4488
     EDDAV:  cpu time   59.8176: real time   60.2502
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1237: real time    0.1236
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.6909: real time   63.1466

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.1283948E-01  (-0.5987498E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9563470 magnetization       0.8746264

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.90981271
  -exchange      EXHF   =      2657.72101643
  -V(xc)+E(xc)   XCENC  =      3212.53354546
  PAW double counting   =    103452.85477436  -102500.75390700
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.12270603
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01521805 eV

  energy without entropy =    -1173.01521805  energy(sigma->0) =    -1173.01521805
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3192
    SETDIJ:  cpu time    2.4679: real time    2.4734
     EDDAV:  cpu time   60.9954: real time   62.4844
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1277: real time    0.1277
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.9118: real time   65.4070

 eigenvalue-minimisations  :  3040
 total energy-change (2. order) :-0.7806981E-03  (-0.5734475E-03)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9571305 magnetization       0.8746556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.87588185
  -exchange      EXHF   =      2657.72668768
  -V(xc)+E(xc)   XCENC  =      3212.53282915
  PAW double counting   =    103452.21804028  -102500.12174833
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.15779712
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01599874 eV

  energy without entropy =    -1173.01599874  energy(sigma->0) =    -1173.01599874
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3190
    SETDIJ:  cpu time    2.4356: real time    2.4386
     EDDAV:  cpu time   60.8872: real time   61.8084
       DOS:  cpu time    0.0012: real time    0.0013
    CHARGE:  cpu time    0.1255: real time    0.1256
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.7695: real time   64.6942

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) : 0.5387167E-04  (-0.4136989E-04)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9571141 magnetization       0.8746665

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.86143293
  -exchange      EXHF   =      2657.72685692
  -V(xc)+E(xc)   XCENC  =      3212.53239541
  PAW double counting   =    103451.63300451  -102499.54653191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.16210831
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01594487 eV

  energy without entropy =    -1173.01594487  energy(sigma->0) =    -1173.01594487
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3461: real time    0.3466
    SETDIJ:  cpu time    2.4397: real time    2.4428
     EDDAV:  cpu time   57.4831: real time   58.9748
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1215: real time    0.1219
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.3927: real time   61.8883

 eigenvalue-minimisations  :  2688
 total energy-change (2. order) : 0.1521605E-04  (-0.9152579E-05)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9570470 magnetization       0.8747562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.85068871
  -exchange      EXHF   =      2657.72543738
  -V(xc)+E(xc)   XCENC  =      3212.53198973
  PAW double counting   =    103451.27019767  -102499.18902314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.16571403
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01592966 eV

  energy without entropy =    -1173.01592966  energy(sigma->0) =    -1173.01592966
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     26(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3196: real time    0.3202
    SETDIJ:  cpu time    2.4599: real time    2.4624
     EDDAV:  cpu time   59.6559: real time   60.5333
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.4363: real time   63.3169

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.1751891E-05  (-0.2666018E-05)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9570470 magnetization       0.8747562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.15525144
  -Hartree energ DENC   =    -26130.84382803
  -exchange      EXHF   =      2657.72556846
  -V(xc)+E(xc)   XCENC  =      3212.53175262
  PAW double counting   =    103451.08403106  -102499.00581457
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.16950888
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01592790 eV

  energy without entropy =    -1173.01592790  energy(sigma->0) =    -1173.01592790
  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 -72.2267       2 -72.2273       3 -72.4408       4 -72.5240       5 -72.5256
       6 -72.4412       7 -72.5251       8 -72.5254       9 -72.0767      10 -72.0771
      11 -72.2677      12 -72.5151      13 -72.5156      14 -72.5155      15 -72.5160
      16 -72.5150      17 -72.5154      18 -72.4984      19 -72.4989      20 -72.5092
      21 -72.5112      22 -72.5115      23 -72.4996      24 -72.4989      25 -72.4988
      26 -72.5090      27 -72.5614      28 -72.5092      29 -72.5097      30 -72.5526
      31 -72.5156      32 -72.5159      33 -72.5616      34 -72.5098      35 -72.5101
      36 -65.0396      37 -64.1785      38 -64.1787      39 -64.2448      40 -64.2041
      41 -64.2077      42 -64.2451      43 -64.2064      44 -64.2051      45 -63.8992
      46 -63.8986      47 -63.8055      48 -64.2609      49 -64.2596      50 -64.2109
      51 -64.2595      52 -64.2627      53 -64.2115      54 -65.2156      55 -64.1505
      56 -64.1507      57 -64.3428      58 -64.1805      59 -64.1825      60 -64.3435
      61 -64.1821      62 -64.1812      63 -65.1118      64 -64.1845      65 -64.1856
      66 -64.3658      67 -64.1808      68 -64.1817      69 -65.1115      70 -64.1856
      71 -64.1858      72 -64.1867      73 -64.1845      74 -64.1684      75 -64.1959
      76 -64.1951      77 -64.1876      78 -64.1853      79 -64.1866      80 -64.1705
      81 -64.3728      82 -64.2367      83 -64.2366      84 -64.2633      85 -64.2255
      86 -64.2237      87 -64.3734      88 -64.2370      89 -64.2369      90 -64.1662
      91 -64.1635      92 -64.1618      93 -64.1479      94 -64.1476      95 -64.1714
      96 -64.1633      97 -64.1676      98 -64.1595      99 -64.1113     100 -64.1114
     101 -64.1505     102 -64.1784     103 -64.1777     104 -64.1669     105 -64.1767
     106 -64.1792     107 -64.1731
 
 
 
 E-fermi :   2.3927     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3927166362

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5227      1.00000
      2     -58.5116      1.00000
      3     -58.5112      1.00000
      4     -58.5044      1.00000
      5     -58.4990      1.00000
      6     -58.4977      1.00000
      7     -58.4911      1.00000
      8     -58.4873      1.00000
      9     -58.4836      1.00000
     10     -58.4831      1.00000
     11     -58.4807      1.00000
     12     -58.4778      1.00000
     13     -58.4769      1.00000
     14     -58.4769      1.00000
     15     -58.4762      1.00000
     16     -58.4748      1.00000
     17     -58.4712      1.00000
     18     -58.4691      1.00000
     19     -58.4687      1.00000
     20     -58.4638      1.00000
     21     -58.4609      1.00000
     22     -58.4598      1.00000
     23     -58.4582      1.00000
     24     -58.4533      1.00000
     25     -58.4520      1.00000
     26     -58.4517      1.00000
     27     -58.4500      1.00000
     28     -58.4480      1.00000
     29     -58.3974      1.00000
     30     -58.3961      1.00000
     31     -58.2516      1.00000
     32     -58.2053      1.00000
     33     -58.2037      1.00000
     34     -58.0606      1.00000
     35     -58.0599      1.00000
     36     -33.3286      1.00000
     37     -33.3218      1.00000
     38     -33.3214      1.00000
     39     -33.3170      1.00000
     40     -33.3114      1.00000
     41     -33.3061      1.00000
     42     -33.2894      1.00000
     43     -33.2885      1.00000
     44     -33.2855      1.00000
     45     -33.2621      1.00000
     46     -33.2578      1.00000
     47     -33.2558      1.00000
     48     -33.2532      1.00000
     49     -33.2418      1.00000
     50     -33.2410      1.00000
     51     -33.2392      1.00000
     52     -33.2335      1.00000
     53     -33.2267      1.00000
     54     -33.2116      1.00000
     55     -33.2108      1.00000
     56     -33.2071      1.00000
     57     -33.1963      1.00000
     58     -33.1925      1.00000
     59     -33.1903      1.00000
     60     -33.1780      1.00000
     61     -33.1770      1.00000
     62     -33.1695      1.00000
     63     -33.1458      1.00000
     64     -33.1400      1.00000
     65     -33.1330      1.00000
     66     -33.1312      1.00000
     67     -33.1289      1.00000
     68     -33.1243      1.00000
     69     -33.1237      1.00000
     70     -33.1178      1.00000
     71     -33.1130      1.00000
     72     -33.1089      1.00000
     73     -33.1050      1.00000
     74     -33.1030      1.00000
     75     -33.1029      1.00000
     76     -33.1010      1.00000
     77     -33.0990      1.00000
     78     -33.0935      1.00000
     79     -33.0909      1.00000
     80     -33.0887      1.00000
     81     -33.0878      1.00000
     82     -33.0870      1.00000
     83     -33.0849      1.00000
     84     -33.0794      1.00000
     85     -33.0778      1.00000
     86     -33.0757      1.00000
     87     -33.0713      1.00000
     88     -33.0708      1.00000
     89     -33.0505      1.00000
     90     -33.0473      1.00000
     91     -33.0457      1.00000
     92     -33.0413      1.00000
     93     -33.0396      1.00000
     94     -33.0395      1.00000
     95     -33.0374      1.00000
     96     -33.0282      1.00000
     97     -33.0209      1.00000
     98     -33.0204      1.00000
     99     -33.0155      1.00000
    100     -33.0013      1.00000
    101     -33.0006      1.00000
    102     -32.9990      1.00000
    103     -32.9903      1.00000
    104     -32.9867      1.00000
    105     -32.9864      1.00000
    106     -32.9773      1.00000
    107     -32.9753      1.00000
    108     -32.9739      1.00000
    109     -32.9723      1.00000
    110     -32.9702      1.00000
    111     -32.9697      1.00000
    112     -32.9620      1.00000
    113     -32.9591      1.00000
    114     -32.9503      1.00000
    115     -32.9499      1.00000
    116     -32.9496      1.00000
    117     -32.9488      1.00000
    118     -32.9472      1.00000
    119     -32.9366      1.00000
    120     -32.9346      1.00000
    121     -32.9330      1.00000
    122     -32.9242      1.00000
    123     -32.9190      1.00000
    124     -32.9118      1.00000
    125     -32.9103      1.00000
    126     -32.9010      1.00000
    127     -32.8972      1.00000
    128     -32.8950      1.00000
    129     -32.8902      1.00000
    130     -32.8331      1.00000
    131     -32.8110      1.00000
    132     -32.8006      1.00000
    133     -32.7500      1.00000
    134     -32.7438      1.00000
    135     -32.6920      1.00000
    136     -32.6835      1.00000
    137     -32.6325      1.00000
    138     -32.6303      1.00000
    139     -32.6290      1.00000
    140     -32.6186      1.00000
    141     -17.4201      1.00000
    142     -17.1375      1.00000
    143     -17.0759      1.00000
    144     -17.0149      1.00000
    145     -16.8889      1.00000
    146     -16.8109      1.00000
    147     -16.7562      1.00000
    148     -16.7548      1.00000
    149     -16.6780      1.00000
    150     -16.6173      1.00000
    151     -16.6164      1.00000
    152     -16.5795      1.00000
    153     -16.5500      1.00000
    154     -16.4032      1.00000
    155     -16.3203      1.00000
    156     -16.3200      1.00000
    157     -16.2575      1.00000
    158     -16.2559      1.00000
    159     -16.1045      1.00000
    160     -16.0891      1.00000
    161     -16.0331      1.00000
    162     -16.0140      1.00000
    163     -16.0047      1.00000
    164     -15.9939      1.00000
    165     -15.9881      1.00000
    166     -15.9803      1.00000
    167     -15.9773      1.00000
    168     -15.9630      1.00000
    169     -15.9548      1.00000
    170     -15.9396      1.00000
    171     -15.9247      1.00000
    172     -15.9112      1.00000
    173     -15.9092      1.00000
    174     -15.9024      1.00000
    175     -15.8916      1.00000
    176     -15.8903      1.00000
    177     -15.8838      1.00000
    178     -15.8656      1.00000
    179     -15.8561      1.00000
    180     -15.8363      1.00000
    181     -15.8107      1.00000
    182     -15.7592      1.00000
    183     -15.7531      1.00000
    184     -15.7264      1.00000
    185     -15.6942      1.00000
    186     -15.6923      1.00000
    187     -15.6848      1.00000
    188     -15.6637      1.00000
    189     -15.6380      1.00000
    190     -15.6319      1.00000
    191     -15.6283      1.00000
    192     -15.6044      1.00000
    193     -15.5957      1.00000
    194     -15.5910      1.00000
    195     -15.5668      1.00000
    196     -15.5660      1.00000
    197     -15.5506      1.00000
    198     -15.5504      1.00000
    199     -15.5498      1.00000
    200     -15.5370      1.00000
    201     -15.5251      1.00000
    202     -15.5038      1.00000
    203     -15.4970      1.00000
    204     -15.4957      1.00000
    205     -15.4844      1.00000
    206     -15.4323      1.00000
    207     -15.4104      1.00000
    208     -15.4005      1.00000
    209     -15.3919      1.00000
    210     -15.3841      1.00000
    211     -15.1483      1.00000
    212     -15.0482      1.00000
    213      -3.0787      1.00000
    214      -3.0640      1.00000
    215      -3.0503      1.00000
    216      -3.0351      1.00000
    217      -3.0252      1.00000
    218      -3.0171      1.00000
    219      -2.9948      1.00000
    220      -2.9939      1.00000
    221      -2.9812      1.00000
    222      -2.9656      1.00000
    223      -2.9618      1.00000
    224      -2.9542      1.00000
    225      -2.9417      1.00000
    226      -2.9350      1.00000
    227      -2.9295      1.00000
    228      -2.9202      1.00000
    229      -2.8806      1.00000
    230      -2.8564      1.00000
    231      -2.8392      1.00000
    232      -2.8323      1.00000
    233      -2.7362      1.00000
    234      -2.7128      1.00000
    235      -2.6415      1.00000
    236      -2.6061      1.00000
    237      -2.5370      1.00000
    238      -2.4929      1.00000
    239      -2.4433      1.00000
    240      -2.4026      1.00000
    241      -2.3659      1.00000
    242      -2.3010      1.00000
    243      -2.2622      1.00000
    244      -2.2529      1.00000
    245      -2.2076      1.00000
    246      -2.0995      1.00000
    247      -2.0739      1.00000
    248      -2.0543      1.00000
    249      -2.0318      1.00000
    250      -2.0295      1.00000
    251      -1.9945      1.00000
    252      -1.9697      1.00000
    253      -1.9595      1.00000
    254      -1.9475      1.00000
    255      -1.9467      1.00000
    256      -1.9313      1.00000
    257      -1.9287      1.00000
    258      -1.9204      1.00000
    259      -1.9098      1.00000
    260      -1.9060      1.00000
    261      -1.8915      1.00000
    262      -1.8835      1.00000
    263      -1.8792      1.00000
    264      -1.8715      1.00000
    265      -1.8455      1.00000
    266      -1.8362      1.00000
    267      -1.8088      1.00000
    268      -1.8075      1.00000
    269      -1.8069      1.00000
    270      -1.7560      1.00000
    271      -1.7299      1.00000
    272      -1.6889      1.00000
    273      -1.6605      1.00000
    274      -1.6580      1.00000
    275      -1.6175      1.00000
    276      -1.5264      1.00000
    277      -1.5182      1.00000
    278      -1.4900      1.00000
    279      -1.4803      1.00000
    280      -1.4662      1.00000
    281      -1.4658      1.00000
    282      -1.4262      1.00000
    283      -1.4198      1.00000
    284      -1.3955      1.00000
    285      -1.3605      1.00000
    286      -1.3575      1.00000
    287      -1.3201      1.00000
    288      -1.3133      1.00000
    289      -1.2960      1.00000
    290      -1.2797      1.00000
    291      -1.2742      1.00000
    292      -1.2576      1.00000
    293      -1.2337      1.00000
    294      -1.2180      1.00000
    295      -1.2155      1.00000
    296      -1.2126      1.00000
    297      -1.1903      1.00000
    298      -1.1704      1.00000
    299      -1.1663      1.00000
    300      -1.1533      1.00000
    301      -1.1434      1.00000
    302      -1.1319      1.00000
    303      -1.1273      1.00000
    304      -1.1202      1.00000
    305      -1.1196      1.00000
    306      -1.0948      1.00000
    307      -1.0939      1.00000
    308      -1.0887      1.00000
    309      -1.0883      1.00000
    310      -1.0539      1.00000
    311      -1.0515      1.00000
    312      -1.0470      1.00000
    313      -1.0375      1.00000
    314      -1.0331      1.00000
    315      -1.0073      1.00000
    316      -1.0034      1.00000
    317      -1.0009      1.00000
    318      -0.9655      1.00000
    319      -0.9288      1.00000
    320      -0.8631      1.00000
    321      -0.8389      1.00000
    322      -0.8317      1.00000
    323      -0.8295      1.00000
    324      -0.7401      1.00000
    325      -0.7292      1.00000
    326      -0.7247      1.00000
    327      -0.5137      1.00000
    328      -0.5056      1.00000
    329      -0.4934      1.00000
    330      -0.3904      1.00000
    331      -0.2981      1.00000
    332      -0.2526      1.00000
    333      -0.2483      1.00000
    334      -0.2247      1.00000
    335      -0.1867      1.00000
    336      -0.1707      1.00000
    337      -0.1473      1.00000
    338      -0.1468      1.00000
    339      -0.1320      1.00000
    340      -0.1287      1.00000
    341      -0.1286      1.00000
    342      -0.1232      1.00000
    343      -0.1201      1.00000
    344      -0.1052      1.00000
    345      -0.0997      1.00000
    346      -0.0363      1.00000
    347      -0.0040      1.00000
    348       0.0045      1.00000
    349       0.0419      1.00000
    350       0.1187      1.00000
    351       0.2099      1.00000
    352       0.3077      1.00000
    353       0.3259      1.00000
    354       0.3689      1.00000
    355       0.3762      1.00000
    356       0.3927      1.00000
    357       0.4104      1.00000
    358       0.4177      1.00000
    359       0.4501      1.00000
    360       0.4517      1.00000
    361       0.4530      1.00000
    362       0.4629      1.00000
    363       0.4864      1.00000
    364       0.5124      1.00000
    365       0.5299      1.00000
    366       0.5385      1.00000
    367       0.5472      1.00000
    368       0.5674      1.00000
    369       0.6096      1.00000
    370       0.6394      1.00000
    371       0.6518      1.00000
    372       0.6831      1.00000
    373       0.6936      1.00000
    374       0.7407      1.00000
    375       0.7500      1.00000
    376       0.7869      1.00000
    377       0.8630      1.00000
    378       0.8651      1.00000
    379       0.9676      1.00000
    380       1.0082      1.00000
    381       1.0737      1.00000
    382       1.0895      1.00000
    383       1.0953      1.00000
    384       1.1134      1.00000
    385       1.1547      1.00000
    386       1.1736      1.00000
    387       1.1797      1.00000
    388       1.2195      1.00000
    389       1.2406      1.00000
    390       1.2549      1.00000
    391       1.2564      1.00000
    392       1.2632      1.00000
    393       1.2697      1.00000
    394       1.2774      1.00000
    395       1.2850      1.00000
    396       1.3026      1.00000
    397       1.3066      1.00000
    398       1.3251      1.00000
    399       1.3489      1.00000
    400       1.3693      1.00000
    401       1.3756      1.00000
    402       1.3774      1.00000
    403       1.4084      1.00000
    404       1.4179      1.00000
    405       1.4301      1.00000
    406       1.4415      1.00000
    407       1.4556      1.00000
    408       1.4571      1.00000
    409       1.5007      1.00000
    410       1.5243      1.00000
    411       1.5624      1.00000
    412       1.6380      1.00000
    413       1.6554      1.00000
    414       1.6718      1.00000
    415       1.7599      1.00000
    416       1.8375      1.00000
    417       1.8652      1.00000
    418       1.8662      1.00000
    419       1.8965      1.00000
    420       1.9098      1.00000
    421       1.9159      1.00000
    422       1.9434      1.00000
    423       2.0044      1.00000
    424       2.0103      1.00000
    425       2.0267      1.00000
    426       2.0341      1.00000
    427       2.0409      1.00000
    428       2.0474      1.00000
    429       5.9123      0.00000
    430       6.2817      0.00000
    431       6.3525      0.00000
    432       6.7169      0.00000
    433       6.8169      0.00000
    434       6.8425      0.00000
    435       6.8441      0.00000
    436       6.8908      0.00000
    437       6.9075      0.00000
    438       6.9124      0.00000
    439       6.9148      0.00000
    440       6.9287      0.00000
    441       7.0050      0.00000
    442       7.0069      0.00000
    443       7.0286      0.00000
    444       7.0348      0.00000
    445       7.0375      0.00000
    446       7.0491      0.00000
    447       7.0753      0.00000
    448       7.0911      0.00000
    449       7.1096      0.00000
    450       7.1204      0.00000
    451       7.1224      0.00000
    452       7.1302      0.00000
    453       7.1468      0.00000
    454       7.1584      0.00000
    455       7.1930      0.00000
    456       7.2036      0.00000
    457       7.2095      0.00000
    458       7.2206      0.00000
    459       7.2223      0.00000
    460       7.2573      0.00000
    461       7.2613      0.00000
    462       7.2719      0.00000
    463       7.2934      0.00000
    464       7.3224      0.00000
    465       7.3366      0.00000
    466       7.3425      0.00000
    467       7.3529      0.00000
    468       7.3822      0.00000
    469       7.3882      0.00000
    470       7.4275      0.00000
    471       7.4406      0.00000
    472       7.4422      0.00000
    473       7.4565      0.00000
    474       7.4599      0.00000
    475       7.4621      0.00000
    476       7.4631      0.00000
    477       7.4675      0.00000
    478       7.4800      0.00000
    479       7.4916      0.00000
    480       7.4976      0.00000
    481       7.5160      0.00000
    482       7.5280      0.00000
    483       7.5291      0.00000
    484       7.5314      0.00000
    485       7.5454      0.00000
    486       7.5701      0.00000
    487       7.6144      0.00000
    488       7.6333      0.00000
    489       7.6693      0.00000
    490       7.6823      0.00000
    491       7.7120      0.00000
    492       7.7287      0.00000
    493       7.7676      0.00000
    494       7.7680      0.00000
    495       7.7819      0.00000
    496       7.8110      0.00000
    497       7.8377      0.00000
    498       7.8726      0.00000
    499       7.8753      0.00000
    500       7.9033      0.00000
    501       7.9096      0.00000
    502       7.9482      0.00000
    503       7.9682      0.00000
    504       7.9823      0.00000
    505       7.9851      0.00000
    506       8.0429      0.00000
    507       8.0586      0.00000
    508       8.1558      0.00000
    509       8.1863      0.00000
    510       8.1922      0.00000
    511       8.2453      0.00000
    512       8.2583      0.00000
    513       8.3148      0.00000
    514       8.3486      0.00000
    515       8.3528      0.00000
    516       8.3621      0.00000
    517       8.3981      0.00000
    518       8.3983      0.00000
    519       8.4019      0.00000
    520       8.4137      0.00000
    521       8.4170      0.00000
    522       8.4318      0.00000
    523       8.4706      0.00000
    524       8.4888      0.00000
    525       8.4976      0.00000
    526       8.5284      0.00000
    527       8.5403      0.00000
    528       8.6098      0.00000
    529       8.6399      0.00000
    530       8.6411      0.00000
    531       8.6870      0.00000
    532       8.7367      0.00000
    533       8.7702      0.00000
    534       8.7735      0.00000
    535       8.8433      0.00000
    536       8.9158      0.00000
    537       9.0715      0.00000
    538       9.0836      0.00000
    539       9.1003      0.00000
    540       9.1349      0.00000
    541       9.1421      0.00000
    542       9.2061      0.00000
    543       9.2121      0.00000
    544       9.2525      0.00000
    545       9.2571      0.00000
    546       9.5850      0.00000
    547       9.6411      0.00000
    548       9.6880      0.00000
    549       9.7411      0.00000
    550       9.7418      0.00000
    551       9.7576      0.00000
    552       9.7634      0.00000
    553       9.8023      0.00000
    554       9.8245      0.00000
    555       9.8378      0.00000
    556       9.8388      0.00000
    557       9.8588      0.00000
    558       9.8925      0.00000
    559       9.9422      0.00000
    560       9.9854      0.00000
    561       9.9944      0.00000
    562      10.0322      0.00000
    563      10.0341      0.00000
    564      10.0519      0.00000
    565      10.0609      0.00000
    566      10.0726      0.00000
    567      10.1079      0.00000
    568      10.1452      0.00000
 Fermi energy:         2.3927166362

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5611      1.00000
      2     -58.5605      1.00000
      3     -58.5252      1.00000
      4     -58.5058      1.00000
      5     -58.5003      1.00000
      6     -58.4994      1.00000
      7     -58.4927      1.00000
      8     -58.4888      1.00000
      9     -58.4848      1.00000
     10     -58.4844      1.00000
     11     -58.4828      1.00000
     12     -58.4788      1.00000
     13     -58.4786      1.00000
     14     -58.4780      1.00000
     15     -58.4772      1.00000
     16     -58.4764      1.00000
     17     -58.4723      1.00000
     18     -58.4708      1.00000
     19     -58.4701      1.00000
     20     -58.4658      1.00000
     21     -58.4622      1.00000
     22     -58.4616      1.00000
     23     -58.4607      1.00000
     24     -58.4559      1.00000
     25     -58.4542      1.00000
     26     -58.4537      1.00000
     27     -58.4525      1.00000
     28     -58.4489      1.00000
     29     -58.4378      1.00000
     30     -58.4373      1.00000
     31     -58.2531      1.00000
     32     -58.2031      1.00000
     33     -58.2017      1.00000
     34     -58.0917      1.00000
     35     -58.0911      1.00000
     36     -33.3400      1.00000
     37     -33.3340      1.00000
     38     -33.3242      1.00000
     39     -33.3239      1.00000
     40     -33.3163      1.00000
     41     -33.3149      1.00000
     42     -33.3138      1.00000
     43     -33.2932      1.00000
     44     -33.2875      1.00000
     45     -33.2668      1.00000
     46     -33.2664      1.00000
     47     -33.2643      1.00000
     48     -33.2608      1.00000
     49     -33.2493      1.00000
     50     -33.2480      1.00000
     51     -33.2432      1.00000
     52     -33.2400      1.00000
     53     -33.2388      1.00000
     54     -33.2197      1.00000
     55     -33.2196      1.00000
     56     -33.2098      1.00000
     57     -33.2052      1.00000
     58     -33.2017      1.00000
     59     -33.1964      1.00000
     60     -33.1876      1.00000
     61     -33.1832      1.00000
     62     -33.1781      1.00000
     63     -33.1679      1.00000
     64     -33.1451      1.00000
     65     -33.1413      1.00000
     66     -33.1391      1.00000
     67     -33.1355      1.00000
     68     -33.1325      1.00000
     69     -33.1299      1.00000
     70     -33.1265      1.00000
     71     -33.1179      1.00000
     72     -33.1177      1.00000
     73     -33.1134      1.00000
     74     -33.1094      1.00000
     75     -33.1085      1.00000
     76     -33.1066      1.00000
     77     -33.1055      1.00000
     78     -33.1029      1.00000
     79     -33.0961      1.00000
     80     -33.0960      1.00000
     81     -33.0945      1.00000
     82     -33.0925      1.00000
     83     -33.0917      1.00000
     84     -33.0897      1.00000
     85     -33.0880      1.00000
     86     -33.0821      1.00000
     87     -33.0801      1.00000
     88     -33.0787      1.00000
     89     -33.0579      1.00000
     90     -33.0540      1.00000
     91     -33.0510      1.00000
     92     -33.0498      1.00000
     93     -33.0481      1.00000
     94     -33.0432      1.00000
     95     -33.0418      1.00000
     96     -33.0372      1.00000
     97     -33.0364      1.00000
     98     -33.0282      1.00000
     99     -33.0264      1.00000
    100     -33.0189      1.00000
    101     -33.0053      1.00000
    102     -33.0047      1.00000
    103     -32.9959      1.00000
    104     -32.9943      1.00000
    105     -32.9918      1.00000
    106     -32.9895      1.00000
    107     -32.9878      1.00000
    108     -32.9803      1.00000
    109     -32.9794      1.00000
    110     -32.9775      1.00000
    111     -32.9751      1.00000
    112     -32.9685      1.00000
    113     -32.9627      1.00000
    114     -32.9614      1.00000
    115     -32.9576      1.00000
    116     -32.9565      1.00000
    117     -32.9548      1.00000
    118     -32.9547      1.00000
    119     -32.9464      1.00000
    120     -32.9403      1.00000
    121     -32.9357      1.00000
    122     -32.9287      1.00000
    123     -32.9195      1.00000
    124     -32.9148      1.00000
    125     -32.9147      1.00000
    126     -32.9118      1.00000
    127     -32.9039      1.00000
    128     -32.9037      1.00000
    129     -32.8972      1.00000
    130     -32.8334      1.00000
    131     -32.8101      1.00000
    132     -32.8006      1.00000
    133     -32.7668      1.00000
    134     -32.7556      1.00000
    135     -32.7177      1.00000
    136     -32.7001      1.00000
    137     -32.6569      1.00000
    138     -32.6545      1.00000
    139     -32.6442      1.00000
    140     -32.6334      1.00000
    141     -17.2039      1.00000
    142     -16.8375      1.00000
    143     -16.8246      1.00000
    144     -16.8006      1.00000
    145     -16.7479      1.00000
    146     -16.6157      1.00000
    147     -16.5903      1.00000
    148     -16.5837      1.00000
    149     -16.5426      1.00000
    150     -16.5241      1.00000
    151     -16.4518      1.00000
    152     -16.3044      1.00000
    153     -16.3023      1.00000
    154     -16.2447      1.00000
    155     -16.1765      1.00000
    156     -16.0942      1.00000
    157     -16.0048      1.00000
    158     -15.9995      1.00000
    159     -15.9935      1.00000
    160     -15.9741      1.00000
    161     -15.9722      1.00000
    162     -15.9627      1.00000
    163     -15.9578      1.00000
    164     -15.9565      1.00000
    165     -15.9445      1.00000
    166     -15.9279      1.00000
    167     -15.9221      1.00000
    168     -15.9160      1.00000
    169     -15.9043      1.00000
    170     -15.9024      1.00000
    171     -15.8967      1.00000
    172     -15.8879      1.00000
    173     -15.8824      1.00000
    174     -15.8732      1.00000
    175     -15.8621      1.00000
    176     -15.8217      1.00000
    177     -15.8072      1.00000
    178     -15.7424      1.00000
    179     -15.7386      1.00000
    180     -15.7107      1.00000
    181     -15.6950      1.00000
    182     -15.6836      1.00000
    183     -15.6718      1.00000
    184     -15.6582      1.00000
    185     -15.6232      1.00000
    186     -15.6225      1.00000
    187     -15.6052      1.00000
    188     -15.5958      1.00000
    189     -15.5912      1.00000
    190     -15.5747      1.00000
    191     -15.5560      1.00000
    192     -15.5540      1.00000
    193     -15.5491      1.00000
    194     -15.5404      1.00000
    195     -15.5345      1.00000
    196     -15.5211      1.00000
    197     -15.5150      1.00000
    198     -15.4937      1.00000
    199     -15.4902      1.00000
    200     -15.4717      1.00000
    201     -15.4706      1.00000
    202     -15.4212      1.00000
    203     -15.4091      1.00000
    204     -15.3827      1.00000
    205     -15.3772      1.00000
    206     -15.3748      1.00000
    207     -15.0412      1.00000
    208     -15.0183      1.00000
    209     -14.8290      1.00000
    210     -14.6325      1.00000
    211     -14.6292      1.00000
    212     -14.5039      1.00000
    213      -3.0514      1.00000
    214      -3.0433      1.00000
    215      -3.0302      1.00000
    216      -3.0209      1.00000
    217      -3.0191      1.00000
    218      -3.0078      1.00000
    219      -2.9837      1.00000
    220      -2.9755      1.00000
    221      -2.9727      1.00000
    222      -2.9498      1.00000
    223      -2.9478      1.00000
    224      -2.9339      1.00000
    225      -2.9204      1.00000
    226      -2.9131      1.00000
    227      -2.8854      1.00000
    228      -2.8662      1.00000
    229      -2.8376      1.00000
    230      -2.8204      1.00000
    231      -2.8054      1.00000
    232      -2.7136      1.00000
    233      -2.7067      1.00000
    234      -2.5646      1.00000
    235      -2.5507      1.00000
    236      -2.4275      1.00000
    237      -2.3840      1.00000
    238      -2.3813      1.00000
    239      -2.3810      1.00000
    240      -2.3714      1.00000
    241      -2.2816      1.00000
    242      -2.2257      1.00000
    243      -2.2245      1.00000
    244      -2.2199      1.00000
    245      -2.0934      1.00000
    246      -2.0288      1.00000
    247      -1.9862      1.00000
    248      -1.9546      1.00000
    249      -1.9480      1.00000
    250      -1.9437      1.00000
    251      -1.9387      1.00000
    252      -1.9233      1.00000
    253      -1.9225      1.00000
    254      -1.9158      1.00000
    255      -1.9086      1.00000
    256      -1.9051      1.00000
    257      -1.9002      1.00000
    258      -1.8808      1.00000
    259      -1.8794      1.00000
    260      -1.8427      1.00000
    261      -1.8172      1.00000
    262      -1.8141      1.00000
    263      -1.8114      1.00000
    264      -1.7947      1.00000
    265      -1.7670      1.00000
    266      -1.7570      1.00000
    267      -1.7341      1.00000
    268      -1.6882      1.00000
    269      -1.6560      1.00000
    270      -1.6487      1.00000
    271      -1.6334      1.00000
    272      -1.6307      1.00000
    273      -1.6226      1.00000
    274      -1.5044      1.00000
    275      -1.4545      1.00000
    276      -1.4331      1.00000
    277      -1.4052      1.00000
    278      -1.3755      1.00000
    279      -1.3676      1.00000
    280      -1.3504      1.00000
    281      -1.3318      1.00000
    282      -1.3178      1.00000
    283      -1.2847      1.00000
    284      -1.2813      1.00000
    285      -1.2738      1.00000
    286      -1.2695      1.00000
    287      -1.2565      1.00000
    288      -1.2433      1.00000
    289      -1.2240      1.00000
    290      -1.2201      1.00000
    291      -1.2157      1.00000
    292      -1.2132      1.00000
    293      -1.1892      1.00000
    294      -1.1741      1.00000
    295      -1.1645      1.00000
    296      -1.1443      1.00000
    297      -1.1421      1.00000
    298      -1.1351      1.00000
    299      -1.1186      1.00000
    300      -1.1165      1.00000
    301      -1.0851      1.00000
    302      -1.0814      1.00000
    303      -1.0773      1.00000
    304      -1.0680      1.00000
    305      -1.0427      1.00000
    306      -1.0401      1.00000
    307      -1.0370      1.00000
    308      -1.0241      1.00000
    309      -1.0171      1.00000
    310      -1.0037      1.00000
    311      -0.9982      1.00000
    312      -0.9886      1.00000
    313      -0.9337      1.00000
    314      -0.9094      1.00000
    315      -0.9079      1.00000
    316      -0.8825      1.00000
    317      -0.8720      1.00000
    318      -0.8227      1.00000
    319      -0.8211      1.00000
    320      -0.7658      1.00000
    321      -0.7357      1.00000
    322      -0.6907      1.00000
    323      -0.5866      1.00000
    324      -0.5779      1.00000
    325      -0.5626      1.00000
    326      -0.3571      1.00000
    327      -0.2724      1.00000
    328      -0.2460      1.00000
    329      -0.2418      1.00000
    330      -0.2172      1.00000
    331      -0.2125      1.00000
    332      -0.1794      1.00000
    333      -0.1633      1.00000
    334      -0.1347      1.00000
    335      -0.1291      1.00000
    336      -0.1236      1.00000
    337      -0.1204      1.00000
    338      -0.1188      1.00000
    339      -0.1152      1.00000
    340      -0.0929      1.00000
    341      -0.0359      1.00000
    342      -0.0202      1.00000
    343       0.0243      1.00000
    344       0.0391      1.00000
    345       0.0942      1.00000
    346       0.1607      1.00000
    347       0.2087      1.00000
    348       0.3412      1.00000
    349       0.3810      1.00000
    350       0.3966      1.00000
    351       0.4266      1.00000
    352       0.4454      1.00000
    353       0.4500      1.00000
    354       0.4521      1.00000
    355       0.4563      1.00000
    356       0.4742      1.00000
    357       0.4849      1.00000
    358       0.4940      1.00000
    359       0.5394      1.00000
    360       0.5484      1.00000
    361       0.5560      1.00000
    362       0.5698      1.00000
    363       0.5854      1.00000
    364       0.6230      1.00000
    365       0.6710      1.00000
    366       0.6937      1.00000
    367       0.7130      1.00000
    368       0.7184      1.00000
    369       0.7887      1.00000
    370       0.7922      1.00000
    371       0.7992      1.00000
    372       0.8656      1.00000
    373       0.8694      1.00000
    374       0.9296      1.00000
    375       0.9706      1.00000
    376       1.0828      1.00000
    377       1.1034      1.00000
    378       1.1387      1.00000
    379       1.1694      1.00000
    380       1.1753      1.00000
    381       1.1784      1.00000
    382       1.2024      1.00000
    383       1.2392      1.00000
    384       1.2619      1.00000
    385       1.2625      1.00000
    386       1.2650      1.00000
    387       1.2727      1.00000
    388       1.2820      1.00000
    389       1.3022      1.00000
    390       1.3227      1.00000
    391       1.3239      1.00000
    392       1.3299      1.00000
    393       1.3311      1.00000
    394       1.3605      1.00000
    395       1.3746      1.00000
    396       1.3831      1.00000
    397       1.3896      1.00000
    398       1.4209      1.00000
    399       1.4539      1.00000
    400       1.4698      1.00000
    401       1.4796      1.00000
    402       1.5108      1.00000
    403       1.5434      1.00000
    404       1.5518      1.00000
    405       1.5815      1.00000
    406       1.5948      1.00000
    407       1.6276      1.00000
    408       1.6956      1.00000
    409       1.7023      1.00000
    410       1.7243      1.00000
    411       1.7768      1.00000
    412       1.8523      1.00000
    413       1.8661      1.00000
    414       1.9095      1.00000
    415       1.9166      1.00000
    416       1.9220      1.00000
    417       2.0023      1.00000
    418       2.0044      1.00000
    419       2.0139      1.00000
    420       2.0477      1.00000
    421       2.0949      1.00000
    422       2.0991      1.00000
    423       2.1239      1.00000
    424       2.1422      1.00000
    425       4.6676      0.00000
    426       4.6987      0.00000
    427       4.7383      0.00000
    428       4.7715      0.00000
    429       5.9108      0.00000
    430       6.2698      0.00000
    431       6.3731      0.00000
    432       6.7155      0.00000
    433       6.8113      0.00000
    434       6.8356      0.00000
    435       6.8523      0.00000
    436       6.8867      0.00000
    437       6.9088      0.00000
    438       6.9261      0.00000
    439       6.9273      0.00000
    440       6.9313      0.00000
    441       6.9984      0.00000
    442       7.0253      0.00000
    443       7.0274      0.00000
    444       7.0290      0.00000
    445       7.0423      0.00000
    446       7.0620      0.00000
    447       7.0829      0.00000
    448       7.0920      0.00000
    449       7.1198      0.00000
    450       7.1320      0.00000
    451       7.1328      0.00000
    452       7.1539      0.00000
    453       7.1545      0.00000
    454       7.1577      0.00000
    455       7.1940      0.00000
    456       7.2095      0.00000
    457       7.2226      0.00000
    458       7.2577      0.00000
    459       7.2612      0.00000
    460       7.2627      0.00000
    461       7.2759      0.00000
    462       7.2875      0.00000
    463       7.2888      0.00000
    464       7.3220      0.00000
    465       7.3412      0.00000
    466       7.3450      0.00000
    467       7.3501      0.00000
    468       7.3773      0.00000
    469       7.3944      0.00000
    470       7.4216      0.00000
    471       7.4435      0.00000
    472       7.4496      0.00000
    473       7.4626      0.00000
    474       7.4652      0.00000
    475       7.4654      0.00000
    476       7.4920      0.00000
    477       7.4986      0.00000
    478       7.5029      0.00000
    479       7.5081      0.00000
    480       7.5087      0.00000
    481       7.5137      0.00000
    482       7.5215      0.00000
    483       7.5389      0.00000
    484       7.5638      0.00000
    485       7.5719      0.00000
    486       7.6001      0.00000
    487       7.6603      0.00000
    488       7.6815      0.00000
    489       7.7055      0.00000
    490       7.7207      0.00000
    491       7.7660      0.00000
    492       7.7662      0.00000
    493       7.7699      0.00000
    494       7.7848      0.00000
    495       7.7858      0.00000
    496       7.8652      0.00000
    497       7.8821      0.00000
    498       7.8944      0.00000
    499       7.9021      0.00000
    500       7.9134      0.00000
    501       7.9222      0.00000
    502       7.9507      0.00000
    503       7.9957      0.00000
    504       8.0116      0.00000
    505       8.0544      0.00000
    506       8.0656      0.00000
    507       8.1598      0.00000
    508       8.1981      0.00000
    509       8.2065      0.00000
    510       8.2642      0.00000
    511       8.2689      0.00000
    512       8.3158      0.00000
    513       8.3287      0.00000
    514       8.3515      0.00000
    515       8.3548      0.00000
    516       8.3616      0.00000
    517       8.3948      0.00000
    518       8.4083      0.00000
    519       8.4112      0.00000
    520       8.4231      0.00000
    521       8.4232      0.00000
    522       8.4392      0.00000
    523       8.4725      0.00000
    524       8.4907      0.00000
    525       8.4992      0.00000
    526       8.5357      0.00000
    527       8.6131      0.00000
    528       8.6244      0.00000
    529       8.6660      0.00000
    530       8.6711      0.00000
    531       8.6905      0.00000
    532       8.7482      0.00000
    533       8.7751      0.00000
    534       8.7816      0.00000
    535       8.8518      0.00000
    536       8.9226      0.00000
    537       9.0708      0.00000
    538       9.0865      0.00000
    539       9.1162      0.00000
    540       9.1358      0.00000
    541       9.1421      0.00000
    542       9.2070      0.00000
    543       9.2243      0.00000
    544       9.2574      0.00000
    545       9.2853      0.00000
    546       9.5998      0.00000
    547       9.6410      0.00000
    548       9.7022      0.00000
    549       9.7458      0.00000
    550       9.7624      0.00000
    551       9.7681      0.00000
    552       9.7745      0.00000
    553       9.8155      0.00000
    554       9.8295      0.00000
    555       9.8407      0.00000
    556       9.8424      0.00000
    557       9.8584      0.00000
    558       9.8968      0.00000
    559       9.9593      0.00000
    560      10.0049      0.00000
    561      10.0099      0.00000
    562      10.0368      0.00000
    563      10.0424      0.00000
    564      10.0548      0.00000
    565      10.0661      0.00000
    566      10.0759      0.00000
    567      10.1102      0.00000
    568      10.1481      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
 -4.754 -19.265   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.265   7.221   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.169   0.012  -0.000   7.561  -0.009   0.000
  0.011   0.002   0.012 -23.231  -0.000  -0.009   7.603   0.000
 -0.000  -0.000  -0.000  -0.000 -23.241   0.000   0.000   7.610
 -0.016   0.002   7.561  -0.009   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.009   7.603   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.007  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.756 -19.262   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.262   7.218   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.168   0.012  -0.000   7.560  -0.009   0.000
  0.012   0.002   0.012 -23.230  -0.000  -0.009   7.603   0.000
 -0.000  -0.000  -0.000  -0.000 -23.239   0.000   0.000   7.609
 -0.017   0.002   7.560  -0.009   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.009   7.603   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.529  -0.003  -0.000   0.000  -0.038  -0.002   0.000  -0.002   0.190  -0.199   0.000  -0.153   0.002  -0.116   0.122
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.014  -0.000   0.056  -0.000   0.003  -0.013
 -0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.003  -0.430   0.070   0.001   0.144  -0.002   0.270  -0.040
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.035   0.037  -0.001   0.275  -0.001   0.023  -0.021
 -0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.003   0.001  -0.001   0.318  -0.001   0.001  -0.001   0.001
 -0.000  -0.002   0.000   0.000   0.004   0.003   0.001  -0.003   2.828  -0.006   0.004   0.188   0.020  -1.676   0.004  -0.003
  0.015   0.190  -0.069  -0.005   0.000  -0.430  -0.035   0.001  -0.006   3.904  -0.236  -0.003  -0.515   0.004  -2.425   0.134
 -0.007  -0.199   0.014   0.014  -0.000   0.070   0.037  -0.001   0.004  -0.236   8.561   0.006   0.236  -0.003   0.132  -5.554
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.001   0.318   0.188  -0.003   0.006   3.286   0.003  -0.117   0.002  -0.004
 -0.021  -0.153   0.031   0.056  -0.000   0.144   0.275  -0.001   0.020  -0.515   0.236   0.003   9.937  -0.014   0.326  -0.141
  0.000   0.002  -0.000  -0.000  -0.004  -0.002  -0.001   0.001  -1.676   0.004  -0.003  -0.117  -0.014   0.995  -0.003   0.002
 -0.013  -0.116   0.062   0.003  -0.000   0.270   0.023  -0.001   0.004  -2.425   0.132   0.002   0.326  -0.003   1.528  -0.081
  0.007   0.122  -0.012  -0.013   0.000  -0.040  -0.021   0.001  -0.003   0.134  -5.554  -0.004  -0.141   0.002  -0.081   3.649
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.211  -0.118   0.002  -0.004  -2.086  -0.002   0.074  -0.001   0.003
  0.020   0.085  -0.026  -0.050   0.000  -0.091  -0.194   0.001  -0.014   0.326  -0.141  -0.002  -6.542   0.010  -0.216   0.090
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.005  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.195
    2        2.226   6.313   1.655  10.195
    3        2.234   6.325   1.649  10.208
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.649  10.208
    7        2.230   6.319   1.617  10.166
    8        2.230   6.319   1.617  10.166
    9        2.239   6.330   1.690  10.259
   10        2.239   6.330   1.690  10.259
   11        2.238   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.318   1.619  10.165
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.621  10.169
   17        2.229   6.318   1.619  10.166
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.175
   26        2.231   6.322   1.619  10.172
   27        2.234   6.324   1.632  10.190
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.629  10.183
   31        2.229   6.319   1.619  10.168
   32        2.229   6.319   1.619  10.167
   33        2.234   6.324   1.632  10.190
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.166
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.556   0.000   5.133
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.556   0.000   5.133
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.252   0.000   4.860
   64        1.577   3.554   0.000   5.130
   65        1.577   3.554   0.000   5.130
   66        1.577   3.565   0.000   5.142
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.252   0.000   4.860
   70        1.577   3.554   0.000   5.130
   71        1.577   3.554   0.000   5.130
   72        1.577   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.552   0.000   5.128
   98        1.576   3.553   0.000   5.129
   99        1.578   3.544   0.000   5.121
  100        1.578   3.544   0.000   5.121
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.651  57.031 724.426



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.035   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.013
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.013
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.002
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1253: real time    0.1260
    FORLOC:  cpu time    0.0335: real time    0.0335
    FORHF :  cpu time  116.1490: real time  118.5557
    FORNL :  cpu time    0.8084: real time    0.8352
    STRESS:  cpu time    2.3946: real time    2.4125
    FORCOR:  cpu time    0.3448: real time    0.3448
    FORHAR:  cpu time    0.0437: real time    0.0437
    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  -21675.30881-21534.12254-14639.24750    -3.46533     0.26696     1.90631
  Hartree  7184.67516  7205.80126 11740.36403    -1.92115     0.14955     1.04193
  E(xc)   -3309.33443 -3309.55389 -3308.26178    -0.00213     0.00031     0.00229
  Local     168.02490    43.89338-11314.90321     5.20776    -0.41297    -2.94386
  n-local -1025.47603 -1019.52730 -1022.48971     0.00538    -0.00156    -0.02853
  augment  2313.52346  2309.63820  2305.10953    -0.00359     0.00200     0.01712
  Kinetic 15846.99537 15812.27915 15744.84954     0.20423    -0.00204     0.04054
  Fock    -2678.12524 -2678.77539 -2680.20194     0.02443    -0.02625    -0.04100
  -------------------------------------------------------------------------------------
  Total      -5.78239    -1.12391    -5.53782     0.04962    -0.02400    -0.00521
  in kB      -7.54538    -1.46657    -7.22624     0.06474    -0.03131    -0.00679
  external pressure =       -5.41 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
 -----------------------------------------------------------------------------------------------
   0.435E+00 0.107E+03 -.367E+02   -.432E+00 -.106E+03 0.371E+02   0.776E-02 -.121E+01 -.399E+00   -.523E-03 0.875E-02 0.645E-04
   -.548E+00 -.107E+03 -.367E+02   0.548E+00 0.106E+03 0.371E+02   -.812E-02 0.121E+01 -.399E+00   0.855E-03 -.758E-02 0.221E-03
   0.133E+03 0.332E+00 -.245E+02   -.132E+03 -.320E+00 0.242E+02   0.335E+00 0.143E-01 -.389E+00   -.100E-01 -.136E-02 -.358E-02
   0.223E+02 0.495E+02 0.180E+00   -.224E+02 -.493E+02 -.198E+00   -.117E+00 0.193E+00 0.875E-01   -.116E-01 0.126E-01 -.103E-03
   0.226E+02 -.491E+02 0.137E+00   -.227E+02 0.490E+02 -.147E+00   -.109E+00 -.170E+00 0.840E-01   -.130E-01 -.106E-01 0.200E-05
   -.133E+03 -.567E-01 -.245E+02   0.132E+03 0.453E-01 0.241E+02   -.337E+00 -.127E-01 -.386E+00   0.105E-01 -.180E-02 -.360E-02
   -.225E+02 0.491E+02 0.184E+00   0.226E+02 -.490E+02 -.194E+00   0.109E+00 0.172E+00 0.856E-01   0.128E-01 0.120E-01 0.374E-03
   -.223E+02 -.495E+02 0.239E+00   0.224E+02 0.493E+02 -.256E+00   0.115E+00 -.178E+00 0.838E-01   0.115E-01 -.113E-01 0.402E-04
   -.838E+00 -.200E+03 -.957E+02   0.809E+00 0.200E+03 0.972E+02   -.350E-01 -.878E+00 0.252E+01   0.144E-02 -.720E-02 0.895E-02
   0.659E+00 0.200E+03 -.957E+02   -.629E+00 -.200E+03 0.973E+02   0.257E-01 0.888E+00 0.252E+01   -.510E-03 0.604E-02 0.865E-02
   -.457E-01 -.840E-02 -.122E+02   0.401E-01 0.651E-02 0.129E+02   0.565E-03 0.451E-03 0.294E+00   0.995E-03 0.137E-02 0.245E-02
   0.476E+02 -.464E+02 -.500E+02   -.478E+02 0.462E+02 0.496E+02   -.226E+00 -.137E+00 -.385E+00   -.113E-01 -.790E-02 0.130E-02
   0.481E+02 0.451E+02 -.502E+02   -.483E+02 -.450E+02 0.498E+02   -.124E+00 0.726E-01 -.399E+00   -.114E-01 0.683E-02 0.160E-02
   0.132E+02 -.652E+00 -.176E+02   -.131E+02 0.634E+00 0.175E+02   -.843E-01 -.138E-01 -.118E+00   -.130E-01 0.292E-02 0.239E-02
   -.481E+02 -.452E+02 -.502E+02   0.483E+02 0.451E+02 0.498E+02   0.118E+00 -.784E-01 -.388E+00   0.114E-01 -.790E-02 0.183E-02
   -.475E+02 0.463E+02 -.500E+02   0.477E+02 -.462E+02 0.496E+02   0.216E+00 0.133E+00 -.391E+00   0.113E-01 0.613E-02 0.124E-02
   -.135E+02 0.571E+00 -.175E+02   0.135E+02 -.559E+00 0.174E+02   0.763E-01 0.142E-01 -.116E+00   0.123E-01 0.103E-03 0.257E-02
   0.300E+02 -.509E+02 0.657E+01   -.304E+02 0.505E+02 -.607E+01   -.516E+00 -.371E+00 0.217E+00   -.111E-01 -.783E-02 -.167E-02
   0.295E+02 0.509E+02 0.679E+01   -.299E+02 -.505E+02 -.629E+01   -.521E+00 0.368E+00 0.210E+00   -.114E-01 0.638E-02 -.266E-02
   0.576E+01 -.273E+00 0.110E+02   -.579E+01 0.265E+00 -.110E+02   -.129E+00 0.173E-02 0.548E-01   -.101E-01 0.110E-02 0.647E-03
   0.337E+00 -.212E+02 0.646E+01   -.332E+00 0.210E+02 -.633E+01   -.156E-01 -.211E+00 0.107E+00   -.443E-03 -.824E-02 0.199E-02
   -.217E+00 0.211E+02 0.652E+01   0.213E+00 -.209E+02 -.639E+01   0.938E-02 0.203E+00 0.110E+00   -.261E-03 0.771E-02 0.148E-02
   0.619E+00 -.208E+00 0.687E+01   -.625E+00 0.208E+00 -.682E+01   0.517E-01 -.244E-01 0.775E-01   -.138E-02 0.165E-02 -.671E-03
   -.295E+02 -.509E+02 0.673E+01   0.299E+02 0.505E+02 -.623E+01   0.520E+00 -.367E+00 0.210E+00   0.118E-01 -.756E-02 -.264E-02
   -.301E+02 0.510E+02 0.659E+01   0.305E+02 -.506E+02 -.609E+01   0.514E+00 0.369E+00 0.214E+00   0.113E-01 0.632E-02 -.228E-02
   -.584E+01 0.266E+00 0.107E+02   0.588E+01 -.258E+00 -.107E+02   0.137E+00 0.547E-02 0.365E-01   0.105E-01 0.968E-03 0.787E-03
   0.148E+03 -.109E+00 0.220E+03   -.147E+03 0.116E+00 -.219E+03   0.640E+00 -.248E-02 0.113E+01   -.122E-01 -.233E-02 -.117E-02
   0.361E+02 0.603E+02 0.281E+02   -.361E+02 -.603E+02 -.283E+02   -.758E-01 -.583E-01 -.180E+00   -.971E-02 0.956E-02 -.145E-02
   0.362E+02 -.603E+02 0.283E+02   -.362E+02 0.602E+02 -.285E+02   -.606E-01 0.490E-01 -.159E+00   -.929E-02 -.774E-02 -.151E-02
   0.337E-01 0.844E-01 0.489E+02   -.358E-01 -.819E-01 -.485E+02   0.596E-04 0.744E-03 0.681E+00   0.624E-04 -.130E-02 -.456E-02
   0.162E-01 0.224E+02 0.164E+02   -.240E-01 -.224E+02 -.164E+02   -.749E-02 0.154E-01 0.331E-01   0.827E-03 0.108E-01 -.574E-02
   0.282E+00 -.222E+02 0.163E+02   -.276E+00 0.223E+02 -.164E+02   0.823E-02 -.122E-01 0.318E-01   -.955E-03 -.961E-02 -.623E-02
   -.148E+03 0.138E+00 0.220E+03   0.147E+03 -.140E+00 -.219E+03   -.638E+00 0.875E-03 0.113E+01   0.123E-01 -.488E-03 -.987E-03
   -.363E+02 0.603E+02 0.284E+02   0.363E+02 -.603E+02 -.286E+02   0.618E-01 -.482E-01 -.165E+00   0.951E-02 0.894E-02 -.155E-02
   -.361E+02 -.605E+02 0.280E+02   0.361E+02 0.605E+02 -.282E+02   0.753E-01 0.581E-01 -.188E+00   0.973E-02 -.830E-02 -.252E-02
   -.562E-01 0.247E-01 -.111E+03   0.628E-01 -.217E-01 0.112E+03   -.583E-02 -.211E-02 -.771E+00   0.105E-03 -.783E-03 0.545E-02
   0.103E+01 0.369E+02 0.771E+02   -.113E+01 -.363E+02 -.838E+02   0.849E-01 -.511E+00 0.588E+01   -.321E-03 0.279E-02 0.669E-02
   -.113E+01 -.370E+02 0.771E+02   0.123E+01 0.364E+02 -.838E+02   -.890E-01 0.503E+00 0.588E+01   0.973E-03 -.208E-02 0.685E-02
   0.355E+02 0.792E+00 0.845E+02   -.347E+02 -.873E+00 -.929E+02   -.645E+00 0.687E-01 0.733E+01   -.564E-02 -.104E-02 -.581E-03
   0.436E+01 0.167E+02 0.858E+02   -.366E+01 -.166E+02 -.928E+02   -.602E+00 -.817E-01 0.604E+01   -.974E-02 0.484E-02 0.151E-02
   0.444E+01 -.154E+02 0.859E+02   -.373E+01 0.152E+02 -.928E+02   -.609E+00 0.184E+00 0.604E+01   -.102E-01 -.357E-02 -.463E-03
   -.355E+02 -.559E+00 0.845E+02   0.348E+02 0.626E+00 -.929E+02   0.642E+00 -.560E-01 0.733E+01   0.556E-02 -.703E-03 -.386E-03
   -.445E+01 0.154E+02 0.859E+02   0.373E+01 -.152E+02 -.928E+02   0.610E+00 -.182E+00 0.604E+01   0.985E-02 0.440E-02 -.172E-03
   -.438E+01 -.167E+02 0.858E+02   0.368E+01 0.166E+02 -.927E+02   0.599E+00 0.850E-01 0.604E+01   0.934E-02 -.409E-02 0.179E-02
   0.312E+00 -.309E+03 -.213E+03   -.387E+00 0.327E+03 0.229E+03   0.668E-01 -.154E+02 -.140E+02   0.242E-03 -.733E-02 0.380E-02
   -.380E+00 0.309E+03 -.213E+03   0.457E+00 -.327E+03 0.229E+03   -.680E-01 0.154E+02 -.140E+02   -.210E-03 0.667E-02 0.334E-02
   -.741E-02 0.839E-02 -.119E+03   0.530E-02 -.120E-01 0.127E+03   0.175E-02 0.354E-02 -.661E+01   0.200E-03 0.755E-03 -.211E-02
   0.631E+02 -.210E+02 -.105E+03   -.650E+02 0.200E+02 0.112E+03   0.163E+01 0.852E+00 -.600E+01   -.229E-02 -.519E-02 -.576E-03
   0.634E+02 0.195E+02 -.105E+03   -.653E+02 -.183E+02 0.112E+03   0.167E+01 -.100E+01 -.598E+01   -.546E-03 0.531E-02 -.187E-02
   0.562E+01 -.603E+00 -.100E+03   -.569E+01 0.664E+00 0.107E+03   0.780E-01 -.549E-01 -.598E+01   -.948E-02 0.169E-02 0.138E-02
   -.634E+02 -.197E+02 -.105E+03   0.653E+02 0.186E+02 0.112E+03   -.167E+01 0.978E+00 -.598E+01   0.569E-03 -.637E-02 -.148E-02
   -.631E+02 0.209E+02 -.105E+03   0.650E+02 -.199E+02 0.112E+03   -.164E+01 -.869E+00 -.599E+01   0.236E-02 0.430E-02 -.684E-03
   -.560E+01 0.404E+00 -.100E+03   0.566E+01 -.450E+00 0.107E+03   -.767E-01 0.439E-01 -.600E+01   0.931E-02 -.128E-03 0.178E-02
   -.292E-01 -.558E-02 0.150E+03   0.310E-01 0.919E-02 -.152E+03   -.172E-02 -.236E-02 0.165E+01   0.444E-04 -.883E-03 -.454E-02
   0.144E+00 0.475E+02 -.746E+02   -.158E+00 -.476E+02 0.817E+02   0.130E-01 -.842E-03 -.619E+01   0.515E-04 0.698E-02 -.122E-02
   -.216E+00 -.475E+02 -.746E+02   0.231E+00 0.475E+02 0.817E+02   -.143E-01 0.266E-02 -.620E+01   0.883E-04 -.622E-02 -.134E-02
   0.394E+02 0.198E+00 -.467E+02   -.385E+02 -.208E+00 0.506E+02   -.811E+00 0.815E-02 -.341E+01   -.761E-02 -.131E-02 0.880E-04
   0.158E+02 0.156E+02 -.934E+02   -.162E+02 -.154E+02 0.101E+03   0.320E+00 -.127E+00 -.653E+01   -.477E-02 0.424E-02 -.232E-02
   0.157E+02 -.156E+02 -.933E+02   -.160E+02 0.154E+02 0.101E+03   0.304E+00 0.126E+00 -.651E+01   -.601E-02 -.163E-02 -.260E-02
   -.394E+02 -.135E+00 -.467E+02   0.385E+02 0.146E+00 0.506E+02   0.809E+00 -.767E-02 -.342E+01   0.748E-02 -.365E-03 0.203E-04
   -.156E+02 0.156E+02 -.933E+02   0.159E+02 -.155E+02 0.101E+03   -.296E+00 -.126E+00 -.652E+01   0.585E-02 0.244E-02 -.256E-02
   -.157E+02 -.156E+02 -.934E+02   0.161E+02 0.155E+02 0.101E+03   -.313E+00 0.131E+00 -.654E+01   0.481E-02 -.342E-02 -.264E-02
   0.264E+03 0.322E+00 0.122E+03   -.281E+03 -.414E+00 -.134E+03   0.155E+02 0.820E-01 0.107E+02   -.404E-02 -.251E-02 -.865E-02
   0.296E+02 0.376E+02 0.102E+03   -.302E+02 -.371E+02 -.109E+03   0.494E+00 -.490E+00 0.668E+01   -.331E-02 0.665E-02 -.590E-03
   0.298E+02 -.384E+02 0.102E+03   -.304E+02 0.379E+02 -.109E+03   0.494E+00 0.446E+00 0.666E+01   -.365E-02 -.164E-02 -.816E-03
   0.784E-01 0.731E-01 0.763E+02   -.844E-01 -.783E-01 -.800E+02   0.524E-02 0.596E-02 0.321E+01   -.792E-04 -.108E-02 0.801E-02
   0.974E-01 0.259E+02 0.102E+03   -.101E+00 -.268E+02 -.109E+03   -.288E-03 0.703E+00 0.638E+01   0.843E-03 0.123E-01 0.371E-02
   -.667E-01 -.259E+02 0.102E+03   0.732E-01 0.267E+02 -.109E+03   -.161E-02 -.700E+00 0.638E+01   -.719E-03 -.113E-01 0.345E-02
   -.264E+03 -.274E+00 0.122E+03   0.281E+03 0.358E+00 -.134E+03   -.155E+02 -.736E-01 0.107E+02   0.398E-02 0.872E-03 -.857E-02
   -.299E+02 0.384E+02 0.102E+03   0.305E+02 -.379E+02 -.109E+03   -.499E+00 -.446E+00 0.667E+01   0.357E-02 0.269E-02 -.465E-03
   -.296E+02 -.376E+02 0.102E+03   0.302E+02 0.370E+02 -.110E+03   -.497E+00 0.495E+00 0.669E+01   0.338E-02 -.554E-02 -.744E-03
   0.314E+02 -.365E+02 0.145E+03   -.311E+02 0.365E+02 -.152E+03   -.229E+00 0.226E-02 0.625E+01   -.136E-01 -.342E-02 0.353E-03
   0.311E+02 0.365E+02 0.145E+03   -.308E+02 -.365E+02 -.152E+03   -.271E+00 0.259E-02 0.626E+01   -.132E-01 0.324E-02 0.880E-03
   0.669E+01 0.772E-01 0.109E+03   -.643E+01 -.884E-01 -.117E+03   -.221E+00 0.886E-02 0.625E+01   -.929E-02 -.708E-04 -.145E-02
   -.138E+00 -.789E+01 0.112E+03   0.158E+00 0.777E+01 -.119E+03   -.183E-01 0.108E+00 0.637E+01   -.306E-03 -.773E-02 -.808E-03
   0.188E+00 0.784E+01 0.112E+03   -.207E+00 -.771E+01 -.119E+03   0.178E-01 -.115E+00 0.637E+01   0.445E-03 0.738E-02 -.467E-03
   0.143E+00 -.137E+00 0.107E+03   -.147E+00 0.147E+00 -.114E+03   0.532E-02 -.919E-02 0.627E+01   -.521E-03 0.656E-03 -.291E-02
   -.311E+02 -.365E+02 0.145E+03   0.308E+02 0.365E+02 -.152E+03   0.271E+00 -.314E-04 0.626E+01   0.131E-01 -.374E-02 0.452E-03
   -.314E+02 0.365E+02 0.145E+03   0.311E+02 -.365E+02 -.152E+03   0.229E+00 0.722E-03 0.625E+01   0.137E-01 0.282E-02 0.580E-03
   -.670E+01 -.108E+00 0.110E+03   0.643E+01 0.117E+00 -.117E+03   0.228E+00 -.768E-02 0.626E+01   0.941E-02 0.134E-02 -.188E-02
   0.223E+02 -.332E-03 -.110E+03   -.224E+02 -.302E-02 0.119E+03   0.680E-01 0.331E-02 -.849E+01   -.948E-02 -.320E-03 -.898E-02
   0.676E+01 0.125E+02 -.851E+02   -.653E+01 -.117E+02 0.917E+02   -.200E+00 -.687E+00 -.577E+01   -.740E-02 0.686E-02 0.350E-02
   0.683E+01 -.124E+02 -.853E+02   -.662E+01 0.116E+02 0.919E+02   -.186E+00 0.691E+00 -.577E+01   -.629E-02 -.626E-02 0.372E-02
   0.959E-02 0.233E+00 -.109E+03   -.977E-02 -.255E+00 0.118E+03   0.377E-03 0.198E-01 -.768E+01   -.537E-04 -.533E-03 -.186E-02
   0.144E+00 0.587E+01 -.926E+02   -.159E+00 -.548E+01 0.996E+02   0.134E-01 -.332E+00 -.611E+01   0.852E-03 0.378E-02 0.678E-03
   0.224E+00 -.538E+01 -.927E+02   -.234E+00 0.494E+01 0.997E+02   0.105E-01 0.381E+00 -.611E+01   -.167E-02 -.296E-02 0.865E-03
   -.223E+02 0.208E-01 -.110E+03   0.224E+02 -.146E-01 0.119E+03   -.681E-01 -.405E-02 -.849E+01   0.962E-02 -.992E-03 -.910E-02
   -.682E+01 0.124E+02 -.853E+02   0.659E+01 -.116E+02 0.919E+02   0.195E+00 -.691E+00 -.577E+01   0.688E-02 0.681E-02 0.330E-02
   -.671E+01 -.127E+02 -.851E+02   0.647E+01 0.119E+02 0.917E+02   0.210E+00 0.680E+00 -.577E+01   0.771E-02 -.604E-02 0.327E-02
   0.442E+02 -.412E+02 -.136E+03   -.456E+02 0.412E+02 0.143E+03   0.124E+01 0.568E-01 -.626E+01   -.696E-02 -.761E-04 0.585E-02
   0.421E+02 0.405E+02 -.136E+03   -.433E+02 -.403E+02 0.143E+03   0.102E+01 -.124E+00 -.625E+01   -.730E-02 -.439E-03 0.597E-02
   0.813E+01 0.430E+00 -.110E+03   -.871E+01 -.474E+00 0.117E+03   0.507E+00 0.382E-01 -.658E+01   -.388E-02 0.144E-02 0.394E-02
   0.103E+01 -.743E+01 -.120E+03   -.115E+01 0.704E+01 0.128E+03   0.109E+00 0.341E+00 -.718E+01   -.127E-03 -.204E-02 -.819E-04
   -.945E+00 0.736E+01 -.120E+03   0.106E+01 -.696E+01 0.128E+03   -.104E+00 -.349E+00 -.719E+01   -.102E-03 0.124E-02 -.380E-03
   0.330E+00 -.573E-01 -.107E+03   -.356E+00 0.596E-01 0.115E+03   0.242E-01 -.305E-02 -.652E+01   -.547E-03 0.882E-03 0.281E-02
   -.420E+02 -.405E+02 -.136E+03   0.431E+02 0.403E+02 0.143E+03   -.101E+01 0.126E+00 -.625E+01   0.756E-02 -.111E-03 0.661E-02
   -.442E+02 0.412E+02 -.136E+03   0.456E+02 -.412E+02 0.143E+03   -.123E+01 -.584E-01 -.626E+01   0.710E-02 -.901E-03 0.552E-02
   -.808E+01 -.439E+00 -.110E+03   0.864E+01 0.479E+00 0.117E+03   -.496E+00 -.365E-01 -.657E+01   0.400E-02 0.238E-03 0.387E-02
   -.149E+00 -.410E+02 0.592E+02   0.161E+00 0.424E+02 -.626E+02   -.120E-01 -.118E+01 0.301E+01   -.958E-04 -.681E-02 0.775E-03
   0.848E-01 0.411E+02 0.592E+02   -.964E-01 -.424E+02 -.627E+02   0.103E-01 0.118E+01 0.302E+01   0.571E-03 0.625E-02 0.671E-03
   -.325E+00 -.144E-02 0.103E+03   0.356E+00 0.103E-02 -.110E+03   -.268E-01 -.431E-03 0.622E+01   0.375E-03 0.617E-03 0.140E-02
   0.222E+02 -.203E+02 0.107E+03   -.230E+02 0.210E+02 -.115E+03   0.707E+00 -.637E+00 0.737E+01   -.524E-02 -.752E-02 0.433E-03
   0.225E+02 0.201E+02 0.107E+03   -.233E+02 -.208E+02 -.115E+03   0.719E+00 0.611E+00 0.740E+01   -.539E-02 0.609E-02 0.963E-03
   0.830E+01 -.162E+00 0.102E+03   -.854E+01 0.169E+00 -.110E+03   0.202E+00 -.765E-02 0.647E+01   -.711E-02 0.192E-02 0.217E-02
   -.224E+02 -.202E+02 0.107E+03   0.232E+02 0.209E+02 -.115E+03   -.717E+00 -.616E+00 0.740E+01   0.533E-02 -.654E-02 0.101E-02
   -.222E+02 0.203E+02 0.107E+03   0.230E+02 -.210E+02 -.115E+03   -.700E+00 0.627E+00 0.737E+01   0.503E-02 0.677E-02 0.171E-03
   -.930E+01 0.226E-01 0.102E+03   0.966E+01 -.194E-01 -.109E+03   -.306E+00 -.349E-02 0.643E+01   0.619E-02 -.528E-03 0.245E-02
 -----------------------------------------------------------------------------------------------
   0.284E-01 -.131E-01 0.146E+02   -.535E-12 -.618E-12 -.117E-11   0.104E-03 0.366E-02 -.239E+01   0.232E-03 0.226E-02 0.305E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00068      5.64275      2.38928         0.003544     -0.012121     -0.014645
     -0.00064      9.45234      2.38934        -0.002331      0.012963     -0.015145
      3.82915      1.88932      2.34356        -0.006609     -0.005723      0.009882
      3.77057      5.66862      2.40100         0.000232      0.007748     -0.008213
      3.76915      9.43120      2.40064         0.005184     -0.024977     -0.005623
      7.49215      1.88525      2.34366         0.008386     -0.004483      0.009676
      7.55231      5.66412      2.40077        -0.009039      0.027813     -0.007425
      7.55079      9.42718      2.40117        -0.002059     -0.003222     -0.013709
     -0.00389     -0.07919      0.11949        -0.000717     -0.020872     -0.024356
      0.00335      3.85327      0.11904         0.000910      0.027652     -0.025016
      0.00002      7.54773     -0.01224        -0.003817     -0.001492      0.012954
      3.75453     -0.01189     -0.02070        -0.001183      0.013673      0.006176
      3.76115      3.78558     -0.02145         0.006794     -0.016596      0.005632
      3.77417      7.54767     -0.00402        -0.004644     -0.003367     -0.000502
      7.55995     -0.01177     -0.02128        -0.007450      0.016201      0.009291
      7.56678      3.78560     -0.02085        -0.009145     -0.010635      0.001628
      7.54729      7.54771     -0.00340         0.009743     -0.001081      0.000231
      1.85070     -0.02810      7.20146         0.006087      0.003802      0.015018
      1.85284      3.80284      7.20088         0.009756     -0.000892      0.010723
      1.88416      7.54791      7.18384         0.019090      0.001121     -0.007399
      5.65911     -0.01613      7.20433        -0.000838      0.003065     -0.003447
      5.66207      3.78903      7.20442        -0.001103      0.000828     -0.004363
      5.66261      7.54688      7.18733         0.002482     -0.004507      0.009970
      9.46851     -0.02903      7.20093        -0.012577     -0.001282      0.012936
      9.47042      3.80192      7.20133        -0.005274     -0.004711      0.009727
      9.43852      7.54742      7.18337        -0.017578      0.002324     -0.006891
      1.97695      1.88696      4.86092         0.055192      0.004809      0.036471
      1.88557      5.66243      4.78056         0.001276      0.007401     -0.022281
      1.88499      9.43380      4.78106         0.000251     -0.016258     -0.009227
      5.66076      1.88686      4.84404        -0.001805      0.001563      0.004172
      5.66116      5.66036      4.79266        -0.006837     -0.015411      0.003002
      5.66000      9.43487      4.79268         0.008538      0.013483      0.007524
      9.34448      1.88670      4.86098        -0.052054     -0.003219      0.036016
      9.43642      5.66147      4.78099         0.000033      0.012714     -0.014018
      9.43577      9.43277      4.78039        -0.000695     -0.005364     -0.022817
      0.00003      1.88703      0.16015         0.000019     -0.000265     -0.025818
     -0.00243      5.71086      0.37067         0.000167     -0.010381      0.000595
      0.00247      9.38443      0.37077         0.000340      0.011437      0.001397
      3.81367      1.88815      0.39025        -0.011540     -0.003813      0.014734
      3.79471      5.66229      0.42292         0.005664     -0.004928     -0.003272
      3.79210      9.43478      0.42229         0.005540     -0.003444     -0.003658
      7.50771      1.88587      0.39024         0.011434      0.002081      0.015591
      7.52931      5.66040      0.42230        -0.004973      0.003681     -0.003490
      7.52670      9.43301      0.42294        -0.005602      0.007460     -0.001299
     -0.00608     -0.07338      1.91279         0.002720      0.004308     -0.004175
      0.00583      3.84724      1.91254        -0.002849     -0.005308     -0.005136
     -0.00006      7.54756      1.95316         0.000126      0.001267      0.010280
      3.69537      0.01613      1.99234        -0.015001      0.011517      0.007749
      3.69642      3.75960      1.99335        -0.014206     -0.012809      0.002807
      3.77404      7.54887      1.98780         0.013181     -0.000306      0.003550
      7.62495      0.01439      1.99341         0.013673      0.011632      0.002963
      7.62599      3.75783      1.99231         0.015317     -0.012991      0.009257
      7.54736      7.54636      1.98771        -0.012797      0.003953      0.004102
     -0.00003      1.88694      4.62386        -0.000141      0.000031      0.028736
      0.00050      5.65645      4.38763         0.000212     -0.016442     -0.004526
     -0.00054      9.43870      4.38770        -0.001230      0.016894     -0.004900
      3.79659      1.88684      4.37107        -0.007052     -0.001716     -0.000686
      3.78290      5.67062      4.37732        -0.008179      0.003957      0.003943
      3.78174      9.42639      4.37711        -0.009652     -0.005543      0.006325
      7.52487      1.88702      4.37108         0.006485      0.001590     -0.000695
      7.53969      5.66887      4.37703         0.009885      0.005006      0.007104
      7.53843      9.42464      4.37734         0.009935     -0.003353      0.002523
      1.87566      1.88542      2.78257        -0.026931      0.000060      0.002251
      1.89476      5.68050      2.81586        -0.005967     -0.004224      0.009292
      1.89341      9.41860      2.81612        -0.007463      0.001012      0.003983
      5.66073      1.88697      2.79961        -0.000024      0.000578     -0.016522
      5.66150      5.62490      2.80043        -0.003461     -0.021150      0.004687
      5.65983      9.47036      2.80047         0.004214      0.021048      0.003398
      9.44578      1.88841      2.78261         0.026600      0.000079      0.002151
      9.42794      5.67664      2.81606         0.008727     -0.000991      0.004575
      9.42667      9.41467      2.81593         0.004343      0.004480      0.008927
      1.92593     -0.00439      5.19094         0.011443     -0.001212     -0.007182
      1.92816      3.77890      5.18963         0.004542      0.001229      0.000621
      1.89720      7.54832      5.20676         0.002256     -0.001470     -0.002045
      5.66067     -0.00112      5.21272        -0.001735     -0.006644     -0.001170
      5.66067      3.77488      5.21270         0.001963      0.005245     -0.000586
      5.66104      7.54750      5.20623         0.001434      0.000120     -0.012105
      9.39322     -0.00514      5.18969        -0.004285     -0.001886     -0.000346
      9.39541      3.77823      5.19095        -0.011215      0.000449     -0.007190
      9.42425      7.54691      5.20673        -0.001568      0.002388     -0.003616
      1.89123      1.88741      6.76806        -0.003230      0.000013     -0.002932
      1.88237      5.66010      6.77628        -0.003338      0.004892     -0.002366
      1.88107      9.43614      6.77678        -0.001080     -0.009877      0.001233
      5.66067      1.88689      6.78075         0.000251     -0.000657     -0.006933
      5.66155      5.65941      6.77873         0.000716      0.010322     -0.005678
      5.66012      9.43563      6.77871         0.000237     -0.011266     -0.006463
      9.43007      1.88636      6.76802         0.003295      0.000662     -0.002028
      9.44021      5.65914      6.77671         0.001406      0.008954      0.000753
      9.43895      9.43510      6.77639         0.003375     -0.004100     -0.004764
      1.88513     -0.04588      9.16378         0.003992     -0.014590      0.004232
      1.88774      3.82297      9.16359         0.005217      0.008889     -0.004351
      1.90016      7.54607      9.15585         0.003784      0.001759     -0.004351
      5.65940     -0.02789      9.17398         0.003514      0.001391      0.005794
      5.66190      3.80168      9.17395        -0.002641     -0.001944      0.004818
      5.66108      7.54757      9.16437         0.000490     -0.000229     -0.003658
      9.43363     -0.04915      9.16376        -0.007145     -0.008354     -0.004510
      9.43610      3.81978      9.16370        -0.002693      0.014244      0.004099
      9.42126      7.54924      9.15579        -0.002269     -0.001845     -0.005505
     -0.00117      0.02475      7.55852        -0.001303      0.007159     -0.016999
      0.00097      3.74909      7.55842         0.000663     -0.007130     -0.016004
     -0.00000      7.54766      7.57393         0.000974     -0.000289     -0.019322
      3.77094      0.01216      7.60313        -0.009851     -0.000740      0.004312
      3.77290      3.76253      7.60261        -0.005199     -0.002191      0.012945
      3.77810      7.54790      7.59463        -0.015897      0.000251      0.000917
      7.54846      0.01125      7.60270         0.004212      0.002545      0.014038
      7.55039      3.76169      7.60307         0.010222     -0.000155      0.004357
      7.54389      7.54730      7.59434         0.016205     -0.001287     -0.000705
 -----------------------------------------------------------------------------------
    total drift:                               -0.002356     -0.000891     -0.155421


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01592790 eV

  energy  without entropy=    -1173.01592790  energy(sigma->0) =    -1173.01592790
 
 d Force = 0.1700487E-02[ 0.811E-03, 0.259E-02]  d Energy = 0.1677495E-02 0.230E-04
 d Force =-0.1515641E+00[-0.160E+00,-0.143E+00]  d Ewald  =-0.1515551E+00-0.902E-05


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


    POTLOK:  cpu time    2.7646: real time    2.7667


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001677  1 .order   -0.001700   -0.002590   -0.000811
  (g-gl).g = 0.158E-02      g.g   = 0.154E-02  gl.gl    = 0.274E-02
 g(Force)  = 0.154E-02   g(Stress)= 0.000E+00 ortho     =-0.394E-04
 gamma     =   0.57567
 trial     =   1.70148
 opt step  =   2.47748  (harmonic =   2.47748) maximal distance =0.00371493
 next E    = -1173.016136   (d E  =  -0.00189)


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


    WAVPRE:  cpu time    0.0374: real time    0.0569
    FEWALD:  cpu time    0.0026: real time    0.0026

 real space projection operators:
  total allocation   :      26268.95 KBytes
  max/ min on nodes  :       2196.23       2176.67

    ORTHCH:  cpu time    0.3457: real time    0.3458
     LOOP+:  cpu time  501.7043: real time  510.1949


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


    POTLOK:  cpu time    0.3216: real time    0.3241
    SETDIJ:  cpu time    2.4406: real time    2.4434
     EDDAV:  cpu time   58.5468: real time   59.2878
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1184: real time    0.1191
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.4298: real time   62.1767

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.2625100E-02  (-0.1395942E-01)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9567849 magnetization       0.8746799

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.08043240
  -Hartree energ DENC   =    -26130.93683163
  -exchange      EXHF   =      2657.72427315
  -V(xc)+E(xc)   XCENC  =      3212.53057778
  PAW double counting   =    103450.97244577  -102498.89584007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.14462002
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01330456 eV

  energy without entropy =    -1173.01330456  energy(sigma->0) =    -1173.01330456
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3205: real time    0.3210
    SETDIJ:  cpu time    2.4422: real time    2.4493
     EDDAV:  cpu time   60.6705: real time   61.3409
       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   63.5578: real time   64.2358

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) :-0.2660071E-02  (-0.1242178E-02)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9567786 magnetization       0.8747368

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.08043240
  -Hartree energ DENC   =    -26130.91672497
  -exchange      EXHF   =      2657.72033402
  -V(xc)+E(xc)   XCENC  =      3212.52953238
  PAW double counting   =    103450.66199480  -102498.58470684
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.16308449
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01596463 eV

  energy without entropy =    -1173.01596463  energy(sigma->0) =    -1173.01596463
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3180
    SETDIJ:  cpu time    2.4303: real time    2.4424
     EDDAV:  cpu time   59.7420: real time   61.2814
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1225: real time    0.1227
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time   62.6170: real time   64.1694

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.1571384E-03  (-0.1182670E-03)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9570997 magnetization       0.8747377

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.08043240
  -Hartree energ DENC   =    -26130.89882783
  -exchange      EXHF   =      2657.72180445
  -V(xc)+E(xc)   XCENC  =      3212.52906200
  PAW double counting   =    103450.37903387  -102498.30345820
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18042652
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01612177 eV

  energy without entropy =    -1173.01612177  energy(sigma->0) =    -1173.01612177
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3244: real time    0.3250
    SETDIJ:  cpu time    2.4406: real time    2.4425
     EDDAV:  cpu time   60.4443: real time   61.2515
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1578: real time    0.1635
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   63.3697: real time   64.1851

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.1235865E-04  (-0.8499903E-05)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9571153 magnetization       0.8747399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.08043240
  -Hartree energ DENC   =    -26130.89010870
  -exchange      EXHF   =      2657.72200328
  -V(xc)+E(xc)   XCENC  =      3212.52878051
  PAW double counting   =    103450.13403462  -102498.06240178
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18510781
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01610941 eV

  energy without entropy =    -1173.01610941  energy(sigma->0) =    -1173.01610941
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     27(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3219: real time    0.3243
    SETDIJ:  cpu time    2.4502: real time    2.4513
     EDDAV:  cpu time   57.5744: real time   58.1766
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.3475: real time   60.9532

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) : 0.3441368E-05  (-0.2041819E-05)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9571153 magnetization       0.8747399

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57848.08043240
  -Hartree energ DENC   =    -26130.88402260
  -exchange      EXHF   =      2657.72156522
  -V(xc)+E(xc)   XCENC  =      3212.52857847
  PAW double counting   =    103449.98023146  -102497.91095762
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.18819138
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01610597 eV

  energy without entropy =    -1173.01610597  energy(sigma->0) =    -1173.01610597
  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 -72.2317       2 -72.2330       3 -72.4360       4 -72.5251       5 -72.5289
       6 -72.4365       7 -72.5277       8 -72.5277       9 -72.0791      10 -72.0792
      11 -72.2704      12 -72.5137      13 -72.5126      14 -72.5166      15 -72.5138
      16 -72.5128      17 -72.5158      18 -72.4962      19 -72.4965      20 -72.5131
      21 -72.5088      22 -72.5089      23 -72.4965      24 -72.4967      25 -72.4963
      26 -72.5119      27 -72.5616      28 -72.5106      29 -72.5114      30 -72.5454
      31 -72.5169      32 -72.5174      33 -72.5620      34 -72.5111      35 -72.5120
      36 -65.0418      37 -64.1811      38 -64.1818      39 -64.2401      40 -64.2022
      41 -64.2090      42 -64.2403      43 -64.2065      44 -64.2039      45 -63.9007
      46 -63.8993      47 -63.8132      48 -64.2609      49 -64.2557      50 -64.2132
      51 -64.2571      52 -64.2615      53 -64.2140      54 -65.2200      55 -64.1573
      56 -64.1579      57 -64.3366      58 -64.1815      59 -64.1845      60 -64.3378
      61 -64.1840      62 -64.1831      63 -65.1108      64 -64.1876      65 -64.1910
      66 -64.3548      67 -64.1833      68 -64.1852      69 -65.1106      70 -64.1907
      71 -64.1900      72 -64.1867      73 -64.1838      74 -64.1698      75 -64.1949
      76 -64.1939      77 -64.1880      78 -64.1850      79 -64.1861      80 -64.1722
      81 -64.3712      82 -64.2372      83 -64.2374      84 -64.2605      85 -64.2258
      86 -64.2237      87 -64.3718      88 -64.2369      89 -64.2371      90 -64.1670
      91 -64.1639      92 -64.1660      93 -64.1441      94 -64.1432      95 -64.1670
      96 -64.1642      97 -64.1681      98 -64.1616      99 -64.1118     100 -64.1122
     101 -64.1534     102 -64.1754     103 -64.1730     104 -64.1653     105 -64.1722
     106 -64.1756     107 -64.1702
 
 
 
 E-fermi :   2.3940     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3939554943

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5169      1.00000
      2     -58.5113      1.00000
      3     -58.5109      1.00000
      4     -58.5054      1.00000
      5     -58.5001      1.00000
      6     -58.4990      1.00000
      7     -58.4922      1.00000
      8     -58.4867      1.00000
      9     -58.4834      1.00000
     10     -58.4825      1.00000
     11     -58.4815      1.00000
     12     -58.4782      1.00000
     13     -58.4773      1.00000
     14     -58.4772      1.00000
     15     -58.4770      1.00000
     16     -58.4736      1.00000
     17     -58.4719      1.00000
     18     -58.4700      1.00000
     19     -58.4695      1.00000
     20     -58.4631      1.00000
     21     -58.4597      1.00000
     22     -58.4594      1.00000
     23     -58.4590      1.00000
     24     -58.4517      1.00000
     25     -58.4507      1.00000
     26     -58.4505      1.00000
     27     -58.4494      1.00000
     28     -58.4473      1.00000
     29     -58.3928      1.00000
     30     -58.3915      1.00000
     31     -58.2546      1.00000
     32     -58.2106      1.00000
     33     -58.2086      1.00000
     34     -58.0627      1.00000
     35     -58.0620      1.00000
     36     -33.3266      1.00000
     37     -33.3212      1.00000
     38     -33.3203      1.00000
     39     -33.3178      1.00000
     40     -33.3114      1.00000
     41     -33.3044      1.00000
     42     -33.2889      1.00000
     43     -33.2883      1.00000
     44     -33.2857      1.00000
     45     -33.2613      1.00000
     46     -33.2565      1.00000
     47     -33.2556      1.00000
     48     -33.2526      1.00000
     49     -33.2420      1.00000
     50     -33.2412      1.00000
     51     -33.2406      1.00000
     52     -33.2333      1.00000
     53     -33.2247      1.00000
     54     -33.2115      1.00000
     55     -33.2109      1.00000
     56     -33.2087      1.00000
     57     -33.1961      1.00000
     58     -33.1916      1.00000
     59     -33.1901      1.00000
     60     -33.1771      1.00000
     61     -33.1760      1.00000
     62     -33.1688      1.00000
     63     -33.1456      1.00000
     64     -33.1387      1.00000
     65     -33.1329      1.00000
     66     -33.1323      1.00000
     67     -33.1283      1.00000
     68     -33.1238      1.00000
     69     -33.1225      1.00000
     70     -33.1170      1.00000
     71     -33.1130      1.00000
     72     -33.1084      1.00000
     73     -33.1045      1.00000
     74     -33.1037      1.00000
     75     -33.1030      1.00000
     76     -33.1024      1.00000
     77     -33.0977      1.00000
     78     -33.0938      1.00000
     79     -33.0918      1.00000
     80     -33.0883      1.00000
     81     -33.0875      1.00000
     82     -33.0867      1.00000
     83     -33.0848      1.00000
     84     -33.0786      1.00000
     85     -33.0770      1.00000
     86     -33.0734      1.00000
     87     -33.0714      1.00000
     88     -33.0694      1.00000
     89     -33.0512      1.00000
     90     -33.0469      1.00000
     91     -33.0464      1.00000
     92     -33.0412      1.00000
     93     -33.0399      1.00000
     94     -33.0393      1.00000
     95     -33.0382      1.00000
     96     -33.0286      1.00000
     97     -33.0196      1.00000
     98     -33.0186      1.00000
     99     -33.0143      1.00000
    100     -33.0022      1.00000
    101     -32.9996      1.00000
    102     -32.9993      1.00000
    103     -32.9910      1.00000
    104     -32.9863      1.00000
    105     -32.9861      1.00000
    106     -32.9759      1.00000
    107     -32.9755      1.00000
    108     -32.9741      1.00000
    109     -32.9722      1.00000
    110     -32.9711      1.00000
    111     -32.9689      1.00000
    112     -32.9626      1.00000
    113     -32.9584      1.00000
    114     -32.9497      1.00000
    115     -32.9490      1.00000
    116     -32.9488      1.00000
    117     -32.9476      1.00000
    118     -32.9435      1.00000
    119     -32.9370      1.00000
    120     -32.9354      1.00000
    121     -32.9317      1.00000
    122     -32.9262      1.00000
    123     -32.9222      1.00000
    124     -32.9131      1.00000
    125     -32.9095      1.00000
    126     -32.9001      1.00000
    127     -32.8974      1.00000
    128     -32.8918      1.00000
    129     -32.8868      1.00000
    130     -32.8367      1.00000
    131     -32.8157      1.00000
    132     -32.8044      1.00000
    133     -32.7543      1.00000
    134     -32.7465      1.00000
    135     -32.6956      1.00000
    136     -32.6860      1.00000
    137     -32.6342      1.00000
    138     -32.6323      1.00000
    139     -32.6318      1.00000
    140     -32.6217      1.00000
    141     -17.4198      1.00000
    142     -17.1389      1.00000
    143     -17.0749      1.00000
    144     -17.0161      1.00000
    145     -16.8893      1.00000
    146     -16.8118      1.00000
    147     -16.7563      1.00000
    148     -16.7546      1.00000
    149     -16.6777      1.00000
    150     -16.6165      1.00000
    151     -16.6156      1.00000
    152     -16.5808      1.00000
    153     -16.5507      1.00000
    154     -16.4009      1.00000
    155     -16.3206      1.00000
    156     -16.3203      1.00000
    157     -16.2584      1.00000
    158     -16.2552      1.00000
    159     -16.1038      1.00000
    160     -16.0888      1.00000
    161     -16.0323      1.00000
    162     -16.0129      1.00000
    163     -16.0040      1.00000
    164     -15.9932      1.00000
    165     -15.9878      1.00000
    166     -15.9802      1.00000
    167     -15.9763      1.00000
    168     -15.9637      1.00000
    169     -15.9544      1.00000
    170     -15.9398      1.00000
    171     -15.9256      1.00000
    172     -15.9121      1.00000
    173     -15.9091      1.00000
    174     -15.9019      1.00000
    175     -15.8918      1.00000
    176     -15.8883      1.00000
    177     -15.8862      1.00000
    178     -15.8655      1.00000
    179     -15.8542      1.00000
    180     -15.8361      1.00000
    181     -15.8075      1.00000
    182     -15.7577      1.00000
    183     -15.7523      1.00000
    184     -15.7261      1.00000
    185     -15.6943      1.00000
    186     -15.6931      1.00000
    187     -15.6850      1.00000
    188     -15.6643      1.00000
    189     -15.6370      1.00000
    190     -15.6323      1.00000
    191     -15.6264      1.00000
    192     -15.6048      1.00000
    193     -15.5954      1.00000
    194     -15.5910      1.00000
    195     -15.5671      1.00000
    196     -15.5669      1.00000
    197     -15.5510      1.00000
    198     -15.5502      1.00000
    199     -15.5495      1.00000
    200     -15.5391      1.00000
    201     -15.5256      1.00000
    202     -15.5051      1.00000
    203     -15.4971      1.00000
    204     -15.4951      1.00000
    205     -15.4866      1.00000
    206     -15.4315      1.00000
    207     -15.4110      1.00000
    208     -15.4004      1.00000
    209     -15.3919      1.00000
    210     -15.3873      1.00000
    211     -15.1491      1.00000
    212     -15.0507      1.00000
    213      -3.0783      1.00000
    214      -3.0641      1.00000
    215      -3.0493      1.00000
    216      -3.0353      1.00000
    217      -3.0249      1.00000
    218      -3.0162      1.00000
    219      -2.9954      1.00000
    220      -2.9929      1.00000
    221      -2.9817      1.00000
    222      -2.9665      1.00000
    223      -2.9613      1.00000
    224      -2.9540      1.00000
    225      -2.9414      1.00000
    226      -2.9317      1.00000
    227      -2.9289      1.00000
    228      -2.9212      1.00000
    229      -2.8809      1.00000
    230      -2.8562      1.00000
    231      -2.8394      1.00000
    232      -2.8334      1.00000
    233      -2.7352      1.00000
    234      -2.7126      1.00000
    235      -2.6432      1.00000
    236      -2.6068      1.00000
    237      -2.5369      1.00000
    238      -2.4933      1.00000
    239      -2.4404      1.00000
    240      -2.4026      1.00000
    241      -2.3648      1.00000
    242      -2.3010      1.00000
    243      -2.2613      1.00000
    244      -2.2534      1.00000
    245      -2.2074      1.00000
    246      -2.1008      1.00000
    247      -2.0756      1.00000
    248      -2.0540      1.00000
    249      -2.0321      1.00000
    250      -2.0292      1.00000
    251      -1.9955      1.00000
    252      -1.9696      1.00000
    253      -1.9590      1.00000
    254      -1.9467      1.00000
    255      -1.9461      1.00000
    256      -1.9300      1.00000
    257      -1.9286      1.00000
    258      -1.9213      1.00000
    259      -1.9113      1.00000
    260      -1.9064      1.00000
    261      -1.8913      1.00000
    262      -1.8834      1.00000
    263      -1.8803      1.00000
    264      -1.8702      1.00000
    265      -1.8457      1.00000
    266      -1.8369      1.00000
    267      -1.8098      1.00000
    268      -1.8079      1.00000
    269      -1.8069      1.00000
    270      -1.7561      1.00000
    271      -1.7301      1.00000
    272      -1.6883      1.00000
    273      -1.6595      1.00000
    274      -1.6581      1.00000
    275      -1.6170      1.00000
    276      -1.5263      1.00000
    277      -1.5194      1.00000
    278      -1.4916      1.00000
    279      -1.4808      1.00000
    280      -1.4656      1.00000
    281      -1.4644      1.00000
    282      -1.4262      1.00000
    283      -1.4190      1.00000
    284      -1.3957      1.00000
    285      -1.3596      1.00000
    286      -1.3579      1.00000
    287      -1.3203      1.00000
    288      -1.3129      1.00000
    289      -1.2952      1.00000
    290      -1.2796      1.00000
    291      -1.2748      1.00000
    292      -1.2566      1.00000
    293      -1.2341      1.00000
    294      -1.2191      1.00000
    295      -1.2174      1.00000
    296      -1.2133      1.00000
    297      -1.1946      1.00000
    298      -1.1698      1.00000
    299      -1.1654      1.00000
    300      -1.1535      1.00000
    301      -1.1440      1.00000
    302      -1.1318      1.00000
    303      -1.1283      1.00000
    304      -1.1202      1.00000
    305      -1.1198      1.00000
    306      -1.0944      1.00000
    307      -1.0943      1.00000
    308      -1.0885      1.00000
    309      -1.0882      1.00000
    310      -1.0538      1.00000
    311      -1.0514      1.00000
    312      -1.0478      1.00000
    313      -1.0361      1.00000
    314      -1.0331      1.00000
    315      -1.0064      1.00000
    316      -1.0036      1.00000
    317      -0.9997      1.00000
    318      -0.9643      1.00000
    319      -0.9292      1.00000
    320      -0.8641      1.00000
    321      -0.8382      1.00000
    322      -0.8320      1.00000
    323      -0.8295      1.00000
    324      -0.7400      1.00000
    325      -0.7289      1.00000
    326      -0.7246      1.00000
    327      -0.5154      1.00000
    328      -0.5076      1.00000
    329      -0.4895      1.00000
    330      -0.3911      1.00000
    331      -0.2967      1.00000
    332      -0.2526      1.00000
    333      -0.2477      1.00000
    334      -0.2239      1.00000
    335      -0.1879      1.00000
    336      -0.1698      1.00000
    337      -0.1485      1.00000
    338      -0.1449      1.00000
    339      -0.1321      1.00000
    340      -0.1287      1.00000
    341      -0.1280      1.00000
    342      -0.1243      1.00000
    343      -0.1202      1.00000
    344      -0.1052      1.00000
    345      -0.0997      1.00000
    346      -0.0365      1.00000
    347      -0.0028      1.00000
    348       0.0054      1.00000
    349       0.0398      1.00000
    350       0.1197      1.00000
    351       0.2068      1.00000
    352       0.3069      1.00000
    353       0.3264      1.00000
    354       0.3688      1.00000
    355       0.3762      1.00000
    356       0.3931      1.00000
    357       0.4117      1.00000
    358       0.4173      1.00000
    359       0.4503      1.00000
    360       0.4519      1.00000
    361       0.4539      1.00000
    362       0.4636      1.00000
    363       0.4858      1.00000
    364       0.5109      1.00000
    365       0.5293      1.00000
    366       0.5385      1.00000
    367       0.5471      1.00000
    368       0.5679      1.00000
    369       0.6112      1.00000
    370       0.6395      1.00000
    371       0.6527      1.00000
    372       0.6830      1.00000
    373       0.6938      1.00000
    374       0.7410      1.00000
    375       0.7506      1.00000
    376       0.7859      1.00000
    377       0.8627      1.00000
    378       0.8648      1.00000
    379       0.9683      1.00000
    380       1.0094      1.00000
    381       1.0732      1.00000
    382       1.0899      1.00000
    383       1.0972      1.00000
    384       1.1128      1.00000
    385       1.1545      1.00000
    386       1.1745      1.00000
    387       1.1806      1.00000
    388       1.2189      1.00000
    389       1.2415      1.00000
    390       1.2549      1.00000
    391       1.2564      1.00000
    392       1.2628      1.00000
    393       1.2693      1.00000
    394       1.2775      1.00000
    395       1.2839      1.00000
    396       1.3024      1.00000
    397       1.3061      1.00000
    398       1.3244      1.00000
    399       1.3488      1.00000
    400       1.3690      1.00000
    401       1.3747      1.00000
    402       1.3769      1.00000
    403       1.4104      1.00000
    404       1.4187      1.00000
    405       1.4302      1.00000
    406       1.4417      1.00000
    407       1.4550      1.00000
    408       1.4571      1.00000
    409       1.5008      1.00000
    410       1.5239      1.00000
    411       1.5616      1.00000
    412       1.6366      1.00000
    413       1.6547      1.00000
    414       1.6692      1.00000
    415       1.7594      1.00000
    416       1.8386      1.00000
    417       1.8648      1.00000
    418       1.8653      1.00000
    419       1.8969      1.00000
    420       1.9103      1.00000
    421       1.9162      1.00000
    422       1.9437      1.00000
    423       2.0045      1.00000
    424       2.0100      1.00000
    425       2.0267      1.00000
    426       2.0336      1.00000
    427       2.0395      1.00000
    428       2.0448      1.00000
    429       5.9126      0.00000
    430       6.2818      0.00000
    431       6.3524      0.00000
    432       6.7166      0.00000
    433       6.8165      0.00000
    434       6.8424      0.00000
    435       6.8442      0.00000
    436       6.8908      0.00000
    437       6.9091      0.00000
    438       6.9135      0.00000
    439       6.9158      0.00000
    440       6.9290      0.00000
    441       7.0048      0.00000
    442       7.0073      0.00000
    443       7.0286      0.00000
    444       7.0349      0.00000
    445       7.0378      0.00000
    446       7.0496      0.00000
    447       7.0761      0.00000
    448       7.0913      0.00000
    449       7.1089      0.00000
    450       7.1194      0.00000
    451       7.1215      0.00000
    452       7.1317      0.00000
    453       7.1462      0.00000
    454       7.1596      0.00000
    455       7.1937      0.00000
    456       7.2035      0.00000
    457       7.2084      0.00000
    458       7.2202      0.00000
    459       7.2213      0.00000
    460       7.2572      0.00000
    461       7.2625      0.00000
    462       7.2724      0.00000
    463       7.2933      0.00000
    464       7.3234      0.00000
    465       7.3372      0.00000
    466       7.3427      0.00000
    467       7.3534      0.00000
    468       7.3819      0.00000
    469       7.3902      0.00000
    470       7.4284      0.00000
    471       7.4405      0.00000
    472       7.4423      0.00000
    473       7.4568      0.00000
    474       7.4601      0.00000
    475       7.4622      0.00000
    476       7.4631      0.00000
    477       7.4667      0.00000
    478       7.4809      0.00000
    479       7.4921      0.00000
    480       7.4965      0.00000
    481       7.5157      0.00000
    482       7.5273      0.00000
    483       7.5294      0.00000
    484       7.5317      0.00000
    485       7.5464      0.00000
    486       7.5710      0.00000
    487       7.6152      0.00000
    488       7.6341      0.00000
    489       7.6693      0.00000
    490       7.6810      0.00000
    491       7.7122      0.00000
    492       7.7263      0.00000
    493       7.7666      0.00000
    494       7.7671      0.00000
    495       7.7826      0.00000
    496       7.8108      0.00000
    497       7.8373      0.00000
    498       7.8732      0.00000
    499       7.8749      0.00000
    500       7.9043      0.00000
    501       7.9108      0.00000
    502       7.9461      0.00000
    503       7.9687      0.00000
    504       7.9816      0.00000
    505       7.9832      0.00000
    506       8.0435      0.00000
    507       8.0582      0.00000
    508       8.1537      0.00000
    509       8.1849      0.00000
    510       8.1914      0.00000
    511       8.2451      0.00000
    512       8.2585      0.00000
    513       8.3151      0.00000
    514       8.3475      0.00000
    515       8.3545      0.00000
    516       8.3623      0.00000
    517       8.3980      0.00000
    518       8.3985      0.00000
    519       8.4019      0.00000
    520       8.4139      0.00000
    521       8.4160      0.00000
    522       8.4319      0.00000
    523       8.4702      0.00000
    524       8.4892      0.00000
    525       8.4963      0.00000
    526       8.5290      0.00000
    527       8.5408      0.00000
    528       8.6095      0.00000
    529       8.6396      0.00000
    530       8.6402      0.00000
    531       8.6866      0.00000
    532       8.7365      0.00000
    533       8.7685      0.00000
    534       8.7741      0.00000
    535       8.8397      0.00000
    536       8.9150      0.00000
    537       9.0716      0.00000
    538       9.0839      0.00000
    539       9.1014      0.00000
    540       9.1345      0.00000
    541       9.1420      0.00000
    542       9.2065      0.00000
    543       9.2120      0.00000
    544       9.2530      0.00000
    545       9.2575      0.00000
    546       9.5837      0.00000
    547       9.6414      0.00000
    548       9.6870      0.00000
    549       9.7397      0.00000
    550       9.7418      0.00000
    551       9.7572      0.00000
    552       9.7650      0.00000
    553       9.8026      0.00000
    554       9.8243      0.00000
    555       9.8386      0.00000
    556       9.8398      0.00000
    557       9.8584      0.00000
    558       9.8924      0.00000
    559       9.9412      0.00000
    560       9.9855      0.00000
    561       9.9968      0.00000
    562      10.0318      0.00000
    563      10.0333      0.00000
    564      10.0515      0.00000
    565      10.0599      0.00000
    566      10.0728      0.00000
    567      10.1085      0.00000
    568      10.1466      0.00000
 Fermi energy:         2.3939554943

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5612      1.00000
      2     -58.5606      1.00000
      3     -58.5189      1.00000
      4     -58.5067      1.00000
      5     -58.5015      1.00000
      6     -58.5004      1.00000
      7     -58.4938      1.00000
      8     -58.4877      1.00000
      9     -58.4851      1.00000
     10     -58.4837      1.00000
     11     -58.4828      1.00000
     12     -58.4794      1.00000
     13     -58.4790      1.00000
     14     -58.4783      1.00000
     15     -58.4780      1.00000
     16     -58.4752      1.00000
     17     -58.4731      1.00000
     18     -58.4716      1.00000
     19     -58.4709      1.00000
     20     -58.4649      1.00000
     21     -58.4611      1.00000
     22     -58.4609      1.00000
     23     -58.4607      1.00000
     24     -58.4548      1.00000
     25     -58.4531      1.00000
     26     -58.4526      1.00000
     27     -58.4525      1.00000
     28     -58.4480      1.00000
     29     -58.4334      1.00000
     30     -58.4328      1.00000
     31     -58.2560      1.00000
     32     -58.2084      1.00000
     33     -58.2066      1.00000
     34     -58.0938      1.00000
     35     -58.0933      1.00000
     36     -33.3372      1.00000
     37     -33.3323      1.00000
     38     -33.3245      1.00000
     39     -33.3235      1.00000
     40     -33.3175      1.00000
     41     -33.3147      1.00000
     42     -33.3113      1.00000
     43     -33.2931      1.00000
     44     -33.2888      1.00000
     45     -33.2660      1.00000
     46     -33.2656      1.00000
     47     -33.2645      1.00000
     48     -33.2596      1.00000
     49     -33.2497      1.00000
     50     -33.2474      1.00000
     51     -33.2429      1.00000
     52     -33.2396      1.00000
     53     -33.2384      1.00000
     54     -33.2203      1.00000
     55     -33.2186      1.00000
     56     -33.2105      1.00000
     57     -33.2047      1.00000
     58     -33.2015      1.00000
     59     -33.1969      1.00000
     60     -33.1866      1.00000
     61     -33.1831      1.00000
     62     -33.1783      1.00000
     63     -33.1669      1.00000
     64     -33.1431      1.00000
     65     -33.1413      1.00000
     66     -33.1381      1.00000
     67     -33.1360      1.00000
     68     -33.1334      1.00000
     69     -33.1299      1.00000
     70     -33.1252      1.00000
     71     -33.1177      1.00000
     72     -33.1168      1.00000
     73     -33.1106      1.00000
     74     -33.1093      1.00000
     75     -33.1075      1.00000
     76     -33.1061      1.00000
     77     -33.1053      1.00000
     78     -33.1025      1.00000
     79     -33.0964      1.00000
     80     -33.0960      1.00000
     81     -33.0936      1.00000
     82     -33.0926      1.00000
     83     -33.0917      1.00000
     84     -33.0897      1.00000
     85     -33.0879      1.00000
     86     -33.0815      1.00000
     87     -33.0797      1.00000
     88     -33.0791      1.00000
     89     -33.0573      1.00000
     90     -33.0538      1.00000
     91     -33.0505      1.00000
     92     -33.0494      1.00000
     93     -33.0488      1.00000
     94     -33.0432      1.00000
     95     -33.0426      1.00000
     96     -33.0370      1.00000
     97     -33.0354      1.00000
     98     -33.0278      1.00000
     99     -33.0254      1.00000
    100     -33.0168      1.00000
    101     -33.0074      1.00000
    102     -33.0043      1.00000
    103     -32.9957      1.00000
    104     -32.9932      1.00000
    105     -32.9910      1.00000
    106     -32.9900      1.00000
    107     -32.9865      1.00000
    108     -32.9801      1.00000
    109     -32.9794      1.00000
    110     -32.9788      1.00000
    111     -32.9750      1.00000
    112     -32.9669      1.00000
    113     -32.9634      1.00000
    114     -32.9608      1.00000
    115     -32.9573      1.00000
    116     -32.9554      1.00000
    117     -32.9538      1.00000
    118     -32.9536      1.00000
    119     -32.9452      1.00000
    120     -32.9413      1.00000
    121     -32.9369      1.00000
    122     -32.9302      1.00000
    123     -32.9230      1.00000
    124     -32.9146      1.00000
    125     -32.9142      1.00000
    126     -32.9107      1.00000
    127     -32.9032      1.00000
    128     -32.9009      1.00000
    129     -32.8971      1.00000
    130     -32.8370      1.00000
    131     -32.8148      1.00000
    132     -32.8044      1.00000
    133     -32.7692      1.00000
    134     -32.7594      1.00000
    135     -32.7209      1.00000
    136     -32.7040      1.00000
    137     -32.6586      1.00000
    138     -32.6563      1.00000
    139     -32.6474      1.00000
    140     -32.6367      1.00000
    141     -17.2036      1.00000
    142     -16.8371      1.00000
    143     -16.8234      1.00000
    144     -16.8016      1.00000
    145     -16.7474      1.00000
    146     -16.6149      1.00000
    147     -16.5896      1.00000
    148     -16.5850      1.00000
    149     -16.5431      1.00000
    150     -16.5199      1.00000
    151     -16.4535      1.00000
    152     -16.3048      1.00000
    153     -16.3012      1.00000
    154     -16.2458      1.00000
    155     -16.1756      1.00000
    156     -16.0939      1.00000
    157     -16.0035      1.00000
    158     -15.9988      1.00000
    159     -15.9922      1.00000
    160     -15.9748      1.00000
    161     -15.9715      1.00000
    162     -15.9627      1.00000
    163     -15.9582      1.00000
    164     -15.9546      1.00000
    165     -15.9450      1.00000
    166     -15.9273      1.00000
    167     -15.9211      1.00000
    168     -15.9171      1.00000
    169     -15.9034      1.00000
    170     -15.9029      1.00000
    171     -15.8947      1.00000
    172     -15.8870      1.00000
    173     -15.8816      1.00000
    174     -15.8755      1.00000
    175     -15.8638      1.00000
    176     -15.8210      1.00000
    177     -15.8048      1.00000
    178     -15.7411      1.00000
    179     -15.7376      1.00000
    180     -15.7107      1.00000
    181     -15.6948      1.00000
    182     -15.6843      1.00000
    183     -15.6717      1.00000
    184     -15.6593      1.00000
    185     -15.6221      1.00000
    186     -15.6206      1.00000
    187     -15.6060      1.00000
    188     -15.5965      1.00000
    189     -15.5909      1.00000
    190     -15.5754      1.00000
    191     -15.5559      1.00000
    192     -15.5543      1.00000
    193     -15.5494      1.00000
    194     -15.5410      1.00000
    195     -15.5366      1.00000
    196     -15.5216      1.00000
    197     -15.5140      1.00000
    198     -15.4952      1.00000
    199     -15.4901      1.00000
    200     -15.4734      1.00000
    201     -15.4709      1.00000
    202     -15.4204      1.00000
    203     -15.4097      1.00000
    204     -15.3824      1.00000
    205     -15.3810      1.00000
    206     -15.3745      1.00000
    207     -15.0428      1.00000
    208     -15.0190      1.00000
    209     -14.8325      1.00000
    210     -14.6348      1.00000
    211     -14.6281      1.00000
    212     -14.5041      1.00000
    213      -3.0515      1.00000
    214      -3.0438      1.00000
    215      -3.0300      1.00000
    216      -3.0203      1.00000
    217      -3.0198      1.00000
    218      -3.0070      1.00000
    219      -2.9845      1.00000
    220      -2.9744      1.00000
    221      -2.9739      1.00000
    222      -2.9492      1.00000
    223      -2.9487      1.00000
    224      -2.9334      1.00000
    225      -2.9203      1.00000
    226      -2.9139      1.00000
    227      -2.8853      1.00000
    228      -2.8634      1.00000
    229      -2.8352      1.00000
    230      -2.8201      1.00000
    231      -2.8061      1.00000
    232      -2.7110      1.00000
    233      -2.7064      1.00000
    234      -2.5615      1.00000
    235      -2.5532      1.00000
    236      -2.4272      1.00000
    237      -2.3831      1.00000
    238      -2.3815      1.00000
    239      -2.3813      1.00000
    240      -2.3703      1.00000
    241      -2.2806      1.00000
    242      -2.2273      1.00000
    243      -2.2259      1.00000
    244      -2.2185      1.00000
    245      -2.0935      1.00000
    246      -2.0282      1.00000
    247      -1.9875      1.00000
    248      -1.9540      1.00000
    249      -1.9473      1.00000
    250      -1.9423      1.00000
    251      -1.9388      1.00000
    252      -1.9223      1.00000
    253      -1.9220      1.00000
    254      -1.9177      1.00000
    255      -1.9097      1.00000
    256      -1.9047      1.00000
    257      -1.8997      1.00000
    258      -1.8801      1.00000
    259      -1.8797      1.00000
    260      -1.8429      1.00000
    261      -1.8181      1.00000
    262      -1.8140      1.00000
    263      -1.8117      1.00000
    264      -1.7946      1.00000
    265      -1.7668      1.00000
    266      -1.7570      1.00000
    267      -1.7340      1.00000
    268      -1.6877      1.00000
    269      -1.6568      1.00000
    270      -1.6488      1.00000
    271      -1.6333      1.00000
    272      -1.6305      1.00000
    273      -1.6212      1.00000
    274      -1.5051      1.00000
    275      -1.4537      1.00000
    276      -1.4338      1.00000
    277      -1.4042      1.00000
    278      -1.3761      1.00000
    279      -1.3682      1.00000
    280      -1.3523      1.00000
    281      -1.3311      1.00000
    282      -1.3174      1.00000
    283      -1.2846      1.00000
    284      -1.2810      1.00000
    285      -1.2735      1.00000
    286      -1.2706      1.00000
    287      -1.2558      1.00000
    288      -1.2434      1.00000
    289      -1.2236      1.00000
    290      -1.2206      1.00000
    291      -1.2169      1.00000
    292      -1.2146      1.00000
    293      -1.1933      1.00000
    294      -1.1733      1.00000
    295      -1.1649      1.00000
    296      -1.1432      1.00000
    297      -1.1422      1.00000
    298      -1.1373      1.00000
    299      -1.1180      1.00000
    300      -1.1168      1.00000
    301      -1.0844      1.00000
    302      -1.0813      1.00000
    303      -1.0778      1.00000
    304      -1.0675      1.00000
    305      -1.0416      1.00000
    306      -1.0395      1.00000
    307      -1.0375      1.00000
    308      -1.0237      1.00000
    309      -1.0160      1.00000
    310      -1.0046      1.00000
    311      -0.9970      1.00000
    312      -0.9879      1.00000
    313      -0.9335      1.00000
    314      -0.9101      1.00000
    315      -0.9084      1.00000
    316      -0.8821      1.00000
    317      -0.8713      1.00000
    318      -0.8232      1.00000
    319      -0.8211      1.00000
    320      -0.7644      1.00000
    321      -0.7359      1.00000
    322      -0.6905      1.00000
    323      -0.5873      1.00000
    324      -0.5792      1.00000
    325      -0.5631      1.00000
    326      -0.3539      1.00000
    327      -0.2725      1.00000
    328      -0.2458      1.00000
    329      -0.2412      1.00000
    330      -0.2159      1.00000
    331      -0.2121      1.00000
    332      -0.1784      1.00000
    333      -0.1638      1.00000
    334      -0.1322      1.00000
    335      -0.1297      1.00000
    336      -0.1238      1.00000
    337      -0.1197      1.00000
    338      -0.1187      1.00000
    339      -0.1163      1.00000
    340      -0.0930      1.00000
    341      -0.0355      1.00000
    342      -0.0213      1.00000
    343       0.0252      1.00000
    344       0.0392      1.00000
    345       0.0918      1.00000
    346       0.1620      1.00000
    347       0.2064      1.00000
    348       0.3414      1.00000
    349       0.3811      1.00000
    350       0.3967      1.00000
    351       0.4265      1.00000
    352       0.4451      1.00000
    353       0.4505      1.00000
    354       0.4517      1.00000
    355       0.4568      1.00000
    356       0.4743      1.00000
    357       0.4852      1.00000
    358       0.4945      1.00000
    359       0.5393      1.00000
    360       0.5484      1.00000
    361       0.5562      1.00000
    362       0.5697      1.00000
    363       0.5852      1.00000
    364       0.6232      1.00000
    365       0.6720      1.00000
    366       0.6931      1.00000
    367       0.7127      1.00000
    368       0.7172      1.00000
    369       0.7890      1.00000
    370       0.7931      1.00000
    371       0.7982      1.00000
    372       0.8650      1.00000
    373       0.8702      1.00000
    374       0.9297      1.00000
    375       0.9710      1.00000
    376       1.0820      1.00000
    377       1.1027      1.00000
    378       1.1386      1.00000
    379       1.1703      1.00000
    380       1.1762      1.00000
    381       1.1778      1.00000
    382       1.2028      1.00000
    383       1.2393      1.00000
    384       1.2612      1.00000
    385       1.2624      1.00000
    386       1.2646      1.00000
    387       1.2736      1.00000
    388       1.2820      1.00000
    389       1.3012      1.00000
    390       1.3226      1.00000
    391       1.3232      1.00000
    392       1.3299      1.00000
    393       1.3307      1.00000
    394       1.3608      1.00000
    395       1.3741      1.00000
    396       1.3826      1.00000
    397       1.3894      1.00000
    398       1.4207      1.00000
    399       1.4552      1.00000
    400       1.4707      1.00000
    401       1.4796      1.00000
    402       1.5123      1.00000
    403       1.5425      1.00000
    404       1.5518      1.00000
    405       1.5812      1.00000
    406       1.5953      1.00000
    407       1.6266      1.00000
    408       1.6951      1.00000
    409       1.7017      1.00000
    410       1.7236      1.00000
    411       1.7754      1.00000
    412       1.8533      1.00000
    413       1.8661      1.00000
    414       1.9094      1.00000
    415       1.9169      1.00000
    416       1.9220      1.00000
    417       2.0028      1.00000
    418       2.0046      1.00000
    419       2.0121      1.00000
    420       2.0474      1.00000
    421       2.0939      1.00000
    422       2.0976      1.00000
    423       2.1235      1.00000
    424       2.1410      1.00000
    425       4.6689      0.00000
    426       4.6938      0.00000
    427       4.7394      0.00000
    428       4.7699      0.00000
    429       5.9111      0.00000
    430       6.2698      0.00000
    431       6.3729      0.00000
    432       6.7152      0.00000
    433       6.8109      0.00000
    434       6.8355      0.00000
    435       6.8520      0.00000
    436       6.8867      0.00000
    437       6.9104      0.00000
    438       6.9271      0.00000
    439       6.9276      0.00000
    440       6.9319      0.00000
    441       6.9986      0.00000
    442       7.0258      0.00000
    443       7.0276      0.00000
    444       7.0293      0.00000
    445       7.0425      0.00000
    446       7.0622      0.00000
    447       7.0838      0.00000
    448       7.0917      0.00000
    449       7.1189      0.00000
    450       7.1316      0.00000
    451       7.1340      0.00000
    452       7.1531      0.00000
    453       7.1538      0.00000
    454       7.1588      0.00000
    455       7.1946      0.00000
    456       7.2075      0.00000
    457       7.2230      0.00000
    458       7.2575      0.00000
    459       7.2622      0.00000
    460       7.2634      0.00000
    461       7.2743      0.00000
    462       7.2870      0.00000
    463       7.2886      0.00000
    464       7.3229      0.00000
    465       7.3412      0.00000
    466       7.3456      0.00000
    467       7.3506      0.00000
    468       7.3770      0.00000
    469       7.3967      0.00000
    470       7.4226      0.00000
    471       7.4439      0.00000
    472       7.4495      0.00000
    473       7.4638      0.00000
    474       7.4643      0.00000
    475       7.4657      0.00000
    476       7.4926      0.00000
    477       7.4978      0.00000
    478       7.5038      0.00000
    479       7.5083      0.00000
    480       7.5087      0.00000
    481       7.5144      0.00000
    482       7.5204      0.00000
    483       7.5389      0.00000
    484       7.5630      0.00000
    485       7.5727      0.00000
    486       7.6008      0.00000
    487       7.6601      0.00000
    488       7.6803      0.00000
    489       7.7059      0.00000
    490       7.7218      0.00000
    491       7.7632      0.00000
    492       7.7653      0.00000
    493       7.7699      0.00000
    494       7.7852      0.00000
    495       7.7854      0.00000
    496       7.8639      0.00000
    497       7.8838      0.00000
    498       7.8950      0.00000
    499       7.9030      0.00000
    500       7.9143      0.00000
    501       7.9222      0.00000
    502       7.9486      0.00000
    503       7.9955      0.00000
    504       8.0112      0.00000
    505       8.0549      0.00000
    506       8.0649      0.00000
    507       8.1576      0.00000
    508       8.1973      0.00000
    509       8.2054      0.00000
    510       8.2644      0.00000
    511       8.2687      0.00000
    512       8.3161      0.00000
    513       8.3277      0.00000
    514       8.3532      0.00000
    515       8.3538      0.00000
    516       8.3617      0.00000
    517       8.3944      0.00000
    518       8.4086      0.00000
    519       8.4112      0.00000
    520       8.4223      0.00000
    521       8.4235      0.00000
    522       8.4390      0.00000
    523       8.4721      0.00000
    524       8.4911      0.00000
    525       8.4975      0.00000
    526       8.5361      0.00000
    527       8.6127      0.00000
    528       8.6253      0.00000
    529       8.6657      0.00000
    530       8.6703      0.00000
    531       8.6906      0.00000
    532       8.7479      0.00000
    533       8.7758      0.00000
    534       8.7795      0.00000
    535       8.8482      0.00000
    536       8.9219      0.00000
    537       9.0710      0.00000
    538       9.0866      0.00000
    539       9.1173      0.00000
    540       9.1354      0.00000
    541       9.1420      0.00000
    542       9.2075      0.00000
    543       9.2237      0.00000
    544       9.2578      0.00000
    545       9.2869      0.00000
    546       9.5985      0.00000
    547       9.6414      0.00000
    548       9.7006      0.00000
    549       9.7458      0.00000
    550       9.7617      0.00000
    551       9.7674      0.00000
    552       9.7762      0.00000
    553       9.8158      0.00000
    554       9.8296      0.00000
    555       9.8415      0.00000
    556       9.8436      0.00000
    557       9.8579      0.00000
    558       9.8967      0.00000
    559       9.9585      0.00000
    560      10.0071      0.00000
    561      10.0101      0.00000
    562      10.0360      0.00000
    563      10.0421      0.00000
    564      10.0543      0.00000
    565      10.0652      0.00000
    566      10.0761      0.00000
    567      10.1108      0.00000
    568      10.1495      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
 -4.753 -19.268   0.013   0.011  -0.000  -0.015  -0.011   0.000
-19.268   7.224   0.007   0.002  -0.000   0.002   0.002   0.000
  0.013   0.007 -23.172   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.002   0.012 -23.234  -0.000  -0.009   7.606   0.000
 -0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.015   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.606   0.000   0.004   6.362  -0.000
  0.000   0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006   0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.027   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.027  -0.012  -0.022  -0.013   0.000   0.013   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.265   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.265   7.221   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.171   0.012  -0.000   7.562  -0.010   0.000
  0.012   0.002   0.012 -23.233   0.000  -0.010   7.605   0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000   0.000   7.611
 -0.017   0.002   7.562  -0.010   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.010   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.006   0.000   0.007  -0.005  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.015   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.008  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.037  -0.002   0.000  -0.003   0.189  -0.200  -0.000  -0.151   0.002  -0.116   0.122
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.014  -0.000   0.056  -0.000   0.003  -0.013
 -0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.037  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.429   0.069   0.001   0.143  -0.002   0.269  -0.040
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.034   0.038  -0.001   0.275  -0.001   0.023  -0.022
 -0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.003   0.001  -0.001   0.319  -0.001   0.000  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.003   2.827  -0.007   0.005   0.188   0.019  -1.675   0.004  -0.003
  0.015   0.189  -0.069  -0.005   0.000  -0.429  -0.034   0.001  -0.007   3.900  -0.235  -0.003  -0.511   0.004  -2.422   0.133
 -0.008  -0.200   0.014   0.014  -0.000   0.069   0.038  -0.001   0.005  -0.235   8.556   0.006   0.231  -0.003   0.131  -5.550
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.001   0.319   0.188  -0.003   0.006   3.287   0.003  -0.117   0.002  -0.004
 -0.021  -0.151   0.031   0.056  -0.000   0.143   0.275  -0.001   0.019  -0.511   0.231   0.003   9.934  -0.013   0.324  -0.138
  0.000   0.002  -0.000  -0.000  -0.004  -0.002  -0.001   0.000  -1.675   0.004  -0.003  -0.117  -0.013   0.995  -0.003   0.002
 -0.013  -0.116   0.061   0.003  -0.000   0.269   0.023  -0.001   0.004  -2.422   0.131   0.002   0.324  -0.003   1.526  -0.081
  0.007   0.122  -0.012  -0.013   0.000  -0.040  -0.022   0.001  -0.003   0.133  -5.550  -0.004  -0.138   0.002  -0.081   3.646
  0.000   0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.211  -0.117   0.002  -0.004  -2.086  -0.002   0.074  -0.001   0.003
  0.019   0.084  -0.025  -0.050   0.000  -0.090  -0.194   0.001  -0.013   0.323  -0.138  -0.002  -6.540   0.009  -0.214   0.088
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.006   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.009  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.234   6.325   1.649  10.208
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.649  10.208
    7        2.230   6.319   1.617  10.166
    8        2.229   6.319   1.617  10.165
    9        2.239   6.330   1.689  10.259
   10        2.239   6.330   1.689  10.259
   11        2.239   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.165
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.621  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.626  10.175
   19        2.230   6.319   1.625  10.175
   20        2.230   6.321   1.619  10.170
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.622  10.174
   24        2.230   6.319   1.625  10.175
   25        2.230   6.319   1.626  10.175
   26        2.231   6.321   1.619  10.171
   27        2.234   6.324   1.631  10.189
   28        2.229   6.319   1.618  10.166
   29        2.229   6.319   1.618  10.167
   30        2.233   6.322   1.630  10.184
   31        2.229   6.319   1.619  10.167
   32        2.229   6.319   1.619  10.167
   33        2.234   6.324   1.631  10.189
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.166
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.556   0.000   5.133
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.556   0.000   5.133
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.252   0.000   4.860
   64        1.577   3.554   0.000   5.130
   65        1.577   3.554   0.000   5.131
   66        1.577   3.565   0.000   5.142
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.252   0.000   4.860
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.553   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.553   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.544   0.000   5.122
  100        1.578   3.544   0.000   5.122
  101        1.576   3.554   0.000   5.130
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.650  57.031 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.037  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.037  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.716   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.061
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.036
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.013
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.013
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.760
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.760
   70        0.000   0.001   0.000   0.002
   71        0.000   0.002   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.387  -0.236   3.209
 
    CHARGE:  cpu time    0.1284: real time    0.1298
    FORLOC:  cpu time    0.0335: real time    0.0335
    FORHF :  cpu time  120.4359: real time  122.7366
    FORNL :  cpu time    0.8306: real time    0.8309
    STRESS:  cpu time    2.5698: real time    2.6609
    FORCOR:  cpu time    0.3475: real time    0.3525
    FORHAR:  cpu time    0.0480: real time    0.0480
    MIXING:  cpu time    0.0014: 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  -21674.82251-21534.14008-14639.64144    -3.32714     0.24149     2.06084
  Hartree  7184.96716  7205.90181 11740.00633    -1.82782     0.13765     1.12757
  E(xc)   -3309.33177 -3309.55062 -3308.25798    -0.00224     0.00026     0.00246
  Local     167.27616    43.78651-11314.18936     4.99028    -0.37531    -3.18358
  n-local -1025.43978 -1019.53017 -1022.55893     0.00838    -0.00388    -0.02956
  augment  2313.51618  2309.64818  2305.12641    -0.00540     0.00168     0.01843
  Kinetic 15846.93485 15812.24330 15744.84114     0.18501    -0.00348     0.04348
  Fock    -2678.11304 -2678.76949 -2680.18208     0.02518    -0.02595    -0.04261
  -------------------------------------------------------------------------------------
  Total      -5.76951    -1.16733    -5.61268     0.04626    -0.02755    -0.00296
  in kB      -7.52856    -1.52324    -7.32393     0.06037    -0.03595    -0.00386
  external pressure =       -5.46 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
 -----------------------------------------------------------------------------------------------
   0.360E+00 0.107E+03 -.363E+02   -.353E+00 -.107E+03 0.367E+02   0.566E-02 -.121E+01 -.394E+00   0.113E-03 0.896E-02 -.294E-03
   -.508E+00 -.107E+03 -.363E+02   0.506E+00 0.107E+03 0.366E+02   -.850E-02 0.121E+01 -.393E+00   0.503E-03 -.817E-02 -.103E-03
   0.133E+03 0.248E+00 -.244E+02   -.132E+03 -.227E+00 0.241E+02   0.339E+00 0.176E-01 -.384E+00   -.520E-02 -.313E-04 -.420E-02
   0.225E+02 0.496E+02 0.484E+00   -.226E+02 -.494E+02 -.509E+00   -.105E+00 0.196E+00 0.910E-01   -.108E-01 0.107E-01 -.186E-02
   0.227E+02 -.491E+02 0.330E+00   -.228E+02 0.489E+02 -.343E+00   -.106E+00 -.171E+00 0.850E-01   -.122E-01 -.977E-02 -.135E-02
   -.133E+03 -.448E-01 -.243E+02   0.132E+03 0.303E-01 0.240E+02   -.339E+00 -.134E-01 -.381E+00   0.568E-02 -.207E-02 -.445E-02
   -.226E+02 0.491E+02 0.402E+00   0.227E+02 -.489E+02 -.417E+00   0.107E+00 0.170E+00 0.885E-01   0.118E-01 0.107E-01 -.141E-02
   -.225E+02 -.495E+02 0.573E+00   0.225E+02 0.494E+02 -.597E+00   0.103E+00 -.184E+00 0.938E-01   0.106E-01 -.102E-01 -.188E-02
   -.823E+00 -.200E+03 -.961E+02   0.795E+00 0.200E+03 0.977E+02   -.325E-01 -.880E+00 0.253E+01   0.157E-02 -.695E-02 0.836E-02
   0.616E+00 0.200E+03 -.962E+02   -.587E+00 -.200E+03 0.977E+02   0.283E-01 0.886E+00 0.251E+01   -.473E-03 0.598E-02 0.820E-02
   -.173E-01 0.736E-03 -.120E+02   0.806E-02 -.388E-02 0.127E+02   0.281E-03 0.456E-03 0.289E+00   0.356E-03 0.111E-02 -.713E-03
   0.474E+02 -.466E+02 -.500E+02   -.476E+02 0.465E+02 0.496E+02   -.226E+00 -.138E+00 -.387E+00   -.950E-02 -.583E-02 0.189E-03
   0.480E+02 0.452E+02 -.504E+02   -.482E+02 -.451E+02 0.500E+02   -.127E+00 0.761E-01 -.393E+00   -.100E-01 0.640E-02 0.122E-02
   0.132E+02 -.620E+00 -.174E+02   -.132E+02 0.595E+00 0.173E+02   -.831E-01 -.138E-01 -.118E+00   -.880E-02 0.213E-02 0.836E-03
   -.480E+02 -.454E+02 -.503E+02   0.482E+02 0.452E+02 0.499E+02   0.119E+00 -.801E-01 -.390E+00   0.102E-01 -.707E-02 0.940E-03
   -.474E+02 0.465E+02 -.501E+02   0.476E+02 -.464E+02 0.497E+02   0.222E+00 0.137E+00 -.386E+00   0.955E-02 0.463E-02 0.247E-03
   -.136E+02 0.563E+00 -.172E+02   0.136E+02 -.547E+00 0.172E+02   0.744E-01 0.144E-01 -.116E+00   0.853E-02 0.230E-04 0.306E-03
   0.299E+02 -.509E+02 0.672E+01   -.304E+02 0.505E+02 -.622E+01   -.519E+00 -.372E+00 0.218E+00   -.989E-02 -.575E-02 -.111E-02
   0.294E+02 0.509E+02 0.700E+01   -.299E+02 -.504E+02 -.649E+01   -.520E+00 0.379E+00 0.215E+00   -.947E-02 0.466E-02 -.229E-02
   0.563E+01 -.249E+00 0.110E+02   -.566E+01 0.241E+00 -.110E+02   -.130E+00 0.112E-02 0.573E-01   -.711E-02 0.593E-03 0.302E-03
   0.314E+00 -.211E+02 0.604E+01   -.306E+00 0.209E+02 -.589E+01   -.231E-01 -.218E+00 0.108E+00   0.241E-03 -.614E-02 0.235E-02
   -.186E+00 0.210E+02 0.610E+01   0.181E+00 -.208E+02 -.596E+01   0.128E-01 0.201E+00 0.106E+00   -.880E-03 0.597E-02 0.198E-02
   0.615E+00 -.228E+00 0.654E+01   -.619E+00 0.229E+00 -.648E+01   0.503E-01 -.256E-01 0.771E-01   -.129E-02 0.182E-02 0.152E-02
   -.294E+02 -.508E+02 0.695E+01   0.299E+02 0.504E+02 -.643E+01   0.520E+00 -.370E+00 0.217E+00   0.101E-01 -.621E-02 -.228E-02
   -.300E+02 0.509E+02 0.676E+01   0.304E+02 -.505E+02 -.627E+01   0.517E+00 0.370E+00 0.218E+00   0.981E-02 0.469E-02 -.167E-02
   -.569E+01 0.259E+00 0.106E+02   0.573E+01 -.252E+00 -.106E+02   0.138E+00 0.442E-02 0.364E-01   0.685E-02 0.105E-02 0.127E-02
   0.147E+03 -.124E+00 0.220E+03   -.147E+03 0.133E+00 -.219E+03   0.631E+00 -.207E-02 0.112E+01   -.672E-02 -.202E-02 -.404E-02
   0.360E+02 0.603E+02 0.280E+02   -.360E+02 -.603E+02 -.282E+02   -.761E-01 -.573E-01 -.195E+00   -.623E-02 0.864E-02 -.717E-04
   0.361E+02 -.602E+02 0.281E+02   -.361E+02 0.602E+02 -.283E+02   -.620E-01 0.474E-01 -.187E+00   -.621E-02 -.741E-02 0.103E-02
   0.461E-01 0.852E-01 0.496E+02   -.494E-01 -.821E-01 -.492E+02   -.250E-04 0.923E-03 0.684E+00   -.161E-04 -.115E-02 -.722E-02
   0.598E-01 0.225E+02 0.166E+02   -.692E-01 -.226E+02 -.166E+02   -.672E-02 0.198E-01 0.336E-01   0.688E-03 0.101E-01 -.510E-02
   0.270E+00 -.223E+02 0.165E+02   -.264E+00 0.224E+02 -.164E+02   0.742E-02 -.161E-01 0.325E-01   -.933E-03 -.901E-02 -.522E-02
   -.147E+03 0.130E+00 0.220E+03   0.147E+03 -.133E+00 -.219E+03   -.631E+00 0.161E-02 0.112E+01   0.697E-02 -.362E-03 -.371E-02
   -.362E+02 0.603E+02 0.282E+02   0.363E+02 -.603E+02 -.284E+02   0.618E-01 -.469E-01 -.186E+00   0.650E-02 0.854E-02 0.117E-02
   -.361E+02 -.604E+02 0.279E+02   0.361E+02 0.604E+02 -.281E+02   0.752E-01 0.597E-01 -.209E+00   0.636E-02 -.774E-02 -.615E-03
   -.660E-01 0.327E-01 -.111E+03   0.731E-01 -.302E-01 0.112E+03   -.625E-02 -.202E-02 -.766E+00   0.121E-03 -.770E-03 0.108E-01
   0.101E+01 0.370E+02 0.769E+02   -.110E+01 -.365E+02 -.837E+02   0.846E-01 -.501E+00 0.589E+01   -.332E-03 0.298E-02 0.704E-02
   -.110E+01 -.371E+02 0.770E+02   0.120E+01 0.366E+02 -.837E+02   -.873E-01 0.493E+00 0.590E+01   0.869E-03 -.228E-02 0.721E-02
   0.354E+02 0.847E+00 0.845E+02   -.347E+02 -.932E+00 -.929E+02   -.652E+00 0.700E-01 0.733E+01   -.440E-02 -.130E-02 -.125E-02
   0.428E+01 0.166E+02 0.857E+02   -.356E+01 -.165E+02 -.927E+02   -.621E+00 -.781E-01 0.604E+01   -.904E-02 0.526E-02 0.175E-02
   0.433E+01 -.152E+02 0.859E+02   -.360E+01 0.150E+02 -.928E+02   -.630E+00 0.188E+00 0.604E+01   -.940E-02 -.414E-02 -.163E-03
   -.354E+02 -.571E+00 0.845E+02   0.347E+02 0.640E+00 -.929E+02   0.649E+00 -.573E-01 0.732E+01   0.433E-02 -.483E-03 -.104E-02
   -.435E+01 0.152E+02 0.858E+02   0.362E+01 -.150E+02 -.928E+02   0.630E+00 -.186E+00 0.604E+01   0.912E-02 0.497E-02 0.915E-05
   -.431E+01 -.166E+02 0.857E+02   0.359E+01 0.165E+02 -.926E+02   0.617E+00 0.836E-01 0.604E+01   0.873E-02 -.450E-02 0.205E-02
   0.298E+00 -.309E+03 -.213E+03   -.371E+00 0.326E+03 0.229E+03   0.654E-01 -.154E+02 -.140E+02   0.224E-05 -.853E-02 0.299E-02
   -.385E+00 0.309E+03 -.213E+03   0.462E+00 -.327E+03 0.229E+03   -.687E-01 0.154E+02 -.140E+02   0.102E-03 0.801E-02 0.255E-02
   -.625E-02 -.998E-02 -.119E+03   0.385E-02 0.758E-02 0.127E+03   0.206E-02 0.332E-02 -.663E+01   0.191E-03 0.793E-03 -.269E-02
   0.632E+02 -.209E+02 -.105E+03   -.651E+02 0.199E+02 0.112E+03   0.164E+01 0.843E+00 -.600E+01   -.895E-03 -.588E-02 -.492E-03
   0.636E+02 0.194E+02 -.105E+03   -.655E+02 -.182E+02 0.111E+03   0.168E+01 -.997E+00 -.597E+01   0.947E-03 0.594E-02 -.160E-02
   0.552E+01 -.664E+00 -.999E+02   -.557E+01 0.731E+00 0.107E+03   0.623E-01 -.562E-01 -.597E+01   -.904E-02 0.185E-02 0.944E-03
   -.636E+02 -.196E+02 -.105E+03   0.655E+02 0.185E+02 0.111E+03   -.168E+01 0.970E+00 -.597E+01   -.913E-03 -.697E-02 -.133E-02
   -.632E+02 0.208E+02 -.105E+03   0.651E+02 -.198E+02 0.112E+03   -.164E+01 -.860E+00 -.598E+01   0.917E-03 0.495E-02 -.548E-03
   -.549E+01 0.405E+00 -.100E+03   0.554E+01 -.453E+00 0.107E+03   -.611E-01 0.448E-01 -.599E+01   0.888E-02 -.212E-03 0.141E-02
   -.258E-01 -.862E-02 0.150E+03   0.267E-01 0.130E-01 -.152E+03   -.109E-02 -.317E-02 0.165E+01   0.628E-04 -.767E-03 -.101E-01
   0.976E-01 0.477E+02 -.746E+02   -.111E+00 -.477E+02 0.817E+02   0.116E-01 0.858E-02 -.620E+01   0.761E-04 0.701E-02 -.149E-02
   -.190E+00 -.476E+02 -.746E+02   0.203E+00 0.477E+02 0.817E+02   -.134E-01 -.549E-02 -.620E+01   0.147E-03 -.634E-02 -.160E-02
   0.397E+02 0.165E+00 -.466E+02   -.388E+02 -.171E+00 0.506E+02   -.803E+00 0.484E-02 -.341E+01   -.738E-02 -.112E-02 0.474E-03
   0.159E+02 0.155E+02 -.935E+02   -.163E+02 -.154E+02 0.101E+03   0.331E+00 -.129E+00 -.655E+01   -.481E-02 0.355E-02 -.199E-02
   0.158E+02 -.155E+02 -.934E+02   -.162E+02 0.153E+02 0.101E+03   0.315E+00 0.136E+00 -.654E+01   -.600E-02 -.106E-02 -.239E-02
   -.397E+02 -.119E+00 -.467E+02   0.388E+02 0.128E+00 0.506E+02   0.801E+00 -.674E-02 -.341E+01   0.719E-02 -.333E-03 0.411E-03
   -.157E+02 0.155E+02 -.934E+02   0.160E+02 -.154E+02 0.101E+03   -.306E+00 -.135E+00 -.654E+01   0.579E-02 0.180E-02 -.229E-02
   -.159E+02 -.155E+02 -.935E+02   0.162E+02 0.154E+02 0.101E+03   -.324E+00 0.134E+00 -.656E+01   0.480E-02 -.288E-02 -.221E-02
   0.264E+03 0.297E+00 0.122E+03   -.281E+03 -.385E+00 -.135E+03   0.155E+02 0.779E-01 0.107E+02   -.322E-02 -.188E-02 -.821E-02
   0.295E+02 0.377E+02 0.102E+03   -.300E+02 -.371E+02 -.110E+03   0.477E+00 -.482E+00 0.669E+01   -.251E-02 0.620E-02 -.917E-03
   0.296E+02 -.383E+02 0.102E+03   -.302E+02 0.378E+02 -.110E+03   0.478E+00 0.455E+00 0.668E+01   -.270E-02 -.123E-02 -.108E-02
   0.106E+00 0.560E-01 0.763E+02   -.114E+00 -.591E-01 -.800E+02   0.694E-02 0.349E-02 0.320E+01   -.132E-03 -.923E-03 0.831E-02
   0.698E-01 0.262E+02 0.101E+03   -.714E-01 -.270E+02 -.109E+03   0.151E-03 0.725E+00 0.639E+01   0.895E-03 0.122E-01 0.350E-02
   -.548E-01 -.261E+02 0.102E+03   0.605E-01 0.270E+02 -.109E+03   -.173E-02 -.719E+00 0.638E+01   -.804E-03 -.113E-01 0.332E-02
   -.264E+03 -.268E+00 0.122E+03   0.281E+03 0.347E+00 -.135E+03   -.155E+02 -.698E-01 0.107E+02   0.317E-02 0.403E-03 -.816E-02
   -.297E+02 0.383E+02 0.102E+03   0.303E+02 -.378E+02 -.110E+03   -.484E+00 -.453E+00 0.668E+01   0.262E-02 0.216E-02 -.851E-03
   -.295E+02 -.376E+02 0.102E+03   0.300E+02 0.370E+02 -.110E+03   -.480E+00 0.490E+00 0.670E+01   0.261E-02 -.525E-02 -.107E-02
   0.312E+02 -.365E+02 0.145E+03   -.308E+02 0.365E+02 -.152E+03   -.264E+00 0.219E-02 0.624E+01   -.128E-01 -.427E-02 0.514E-03
   0.309E+02 0.365E+02 0.145E+03   -.305E+02 -.365E+02 -.152E+03   -.305E+00 -.254E-02 0.625E+01   -.121E-01 0.412E-02 0.849E-03
   0.657E+01 0.105E+00 0.109E+03   -.628E+01 -.117E+00 -.116E+03   -.247E+00 0.901E-02 0.624E+01   -.838E-02 0.821E-06 -.881E-03
   -.143E+00 -.760E+01 0.112E+03   0.164E+00 0.746E+01 -.119E+03   -.193E-01 0.103E+00 0.638E+01   -.218E-03 -.826E-02 -.131E-02
   0.208E+00 0.754E+01 0.112E+03   -.229E+00 -.740E+01 -.119E+03   0.201E-01 -.112E+00 0.638E+01   0.325E-03 0.789E-02 -.108E-02
   0.143E+00 -.154E+00 0.107E+03   -.146E+00 0.165E+00 -.114E+03   0.433E-02 -.101E-01 0.627E+01   -.546E-03 0.705E-03 -.250E-02
   -.309E+02 -.365E+02 0.145E+03   0.305E+02 0.365E+02 -.152E+03   0.304E+00 0.475E-02 0.625E+01   0.121E-01 -.465E-02 0.574E-03
   -.312E+02 0.366E+02 0.145E+03   0.309E+02 -.366E+02 -.152E+03   0.264E+00 -.161E-04 0.624E+01   0.128E-01 0.364E-02 0.699E-03
   -.658E+01 -.160E+00 0.109E+03   0.628E+01 0.171E+00 -.117E+03   0.254E+00 -.724E-02 0.625E+01   0.848E-02 0.133E-02 -.140E-02
   0.221E+02 -.305E-01 -.110E+03   -.222E+02 0.288E-01 0.119E+03   0.456E-01 0.217E-02 -.851E+01   -.856E-02 -.284E-03 -.818E-02
   0.667E+01 0.121E+02 -.851E+02   -.642E+01 -.113E+02 0.917E+02   -.217E+00 -.692E+00 -.575E+01   -.644E-02 0.777E-02 0.334E-02
   0.677E+01 -.119E+02 -.852E+02   -.655E+01 0.111E+02 0.918E+02   -.197E+00 0.695E+00 -.575E+01   -.541E-02 -.708E-02 0.325E-02
   0.148E-01 0.251E+00 -.110E+03   -.152E-01 -.276E+00 0.119E+03   0.660E-03 0.210E-01 -.770E+01   -.522E-04 -.598E-03 -.675E-03
   0.177E+00 0.586E+01 -.928E+02   -.197E+00 -.547E+01 0.998E+02   0.178E-01 -.335E+00 -.612E+01   0.835E-03 0.443E-02 0.968E-03
   0.196E+00 -.533E+01 -.928E+02   -.202E+00 0.488E+01 0.998E+02   0.507E-02 0.389E+00 -.613E+01   -.159E-02 -.376E-02 0.104E-02
   -.222E+02 0.496E-01 -.110E+03   0.222E+02 -.437E-01 0.119E+03   -.456E-01 -.495E-02 -.851E+01   0.870E-02 -.985E-03 -.834E-02
   -.674E+01 0.120E+02 -.852E+02   0.650E+01 -.112E+02 0.918E+02   0.210E+00 -.696E+00 -.575E+01   0.594E-02 0.765E-02 0.300E-02
   -.661E+01 -.123E+02 -.851E+02   0.635E+01 0.115E+02 0.917E+02   0.228E+00 0.684E+00 -.576E+01   0.670E-02 -.683E-02 0.312E-02
   0.443E+02 -.411E+02 -.136E+03   -.457E+02 0.410E+02 0.144E+03   0.123E+01 0.637E-01 -.626E+01   -.667E-02 0.651E-03 0.614E-02
   0.421E+02 0.403E+02 -.136E+03   -.432E+02 -.402E+02 0.143E+03   0.101E+01 -.133E+00 -.626E+01   -.693E-02 -.860E-03 0.650E-02
   0.804E+01 0.454E+00 -.110E+03   -.861E+01 -.502E+00 0.117E+03   0.508E+00 0.419E-01 -.657E+01   -.356E-02 0.124E-02 0.365E-02
   0.104E+01 -.748E+01 -.120E+03   -.116E+01 0.709E+01 0.128E+03   0.109E+00 0.343E+00 -.717E+01   -.267E-03 -.134E-02 -.128E-04
   -.941E+00 0.741E+01 -.120E+03   0.106E+01 -.700E+01 0.128E+03   -.103E+00 -.352E+00 -.718E+01   0.150E-04 0.716E-03 -.193E-03
   0.354E+00 -.557E-01 -.107E+03   -.383E+00 0.575E-01 0.115E+03   0.251E-01 -.231E-02 -.651E+01   -.592E-03 0.758E-03 0.283E-02
   -.419E+02 -.403E+02 -.136E+03   0.431E+02 0.402E+02 0.143E+03   -.996E+00 0.135E+00 -.625E+01   0.710E-02 0.369E-03 0.710E-02
   -.442E+02 0.411E+02 -.136E+03   0.456E+02 -.410E+02 0.143E+03   -.122E+01 -.668E-01 -.626E+01   0.673E-02 -.145E-02 0.587E-02
   -.798E+01 -.448E+00 -.110E+03   0.854E+01 0.489E+00 0.117E+03   -.495E+00 -.378E-01 -.655E+01   0.368E-02 0.203E-03 0.352E-02
   -.150E+00 -.411E+02 0.593E+02   0.163E+00 0.424E+02 -.628E+02   -.128E-01 -.119E+01 0.302E+01   0.129E-05 -.678E-02 0.114E-02
   0.543E-01 0.411E+02 0.593E+02   -.648E-01 -.425E+02 -.629E+02   0.103E-01 0.119E+01 0.303E+01   0.569E-03 0.626E-02 0.105E-02
   -.356E+00 0.395E-02 0.103E+03   0.389E+00 -.485E-02 -.110E+03   -.266E-01 0.117E-03 0.620E+01   0.433E-03 0.536E-03 0.268E-02
   0.222E+02 -.204E+02 0.107E+03   -.230E+02 0.211E+02 -.115E+03   0.709E+00 -.653E+00 0.736E+01   -.486E-02 -.692E-02 0.535E-03
   0.224E+02 0.202E+02 0.107E+03   -.232E+02 -.209E+02 -.115E+03   0.720E+00 0.622E+00 0.739E+01   -.490E-02 0.568E-02 0.732E-03
   0.856E+01 -.141E+00 0.102E+03   -.881E+01 0.144E+00 -.109E+03   0.196E+00 -.246E-02 0.647E+01   -.656E-02 0.182E-02 0.272E-02
   -.223E+02 -.202E+02 0.107E+03   0.231E+02 0.210E+02 -.115E+03   -.717E+00 -.627E+00 0.739E+01   0.480E-02 -.611E-02 0.880E-03
   -.221E+02 0.204E+02 0.107E+03   0.229E+02 -.211E+02 -.115E+03   -.704E+00 0.642E+00 0.736E+01   0.467E-02 0.633E-02 0.244E-03
   -.957E+01 -.166E-02 0.102E+03   0.994E+01 0.912E-02 -.109E+03   -.305E+00 -.790E-02 0.642E+01   0.580E-02 -.558E-03 0.308E-02
 -----------------------------------------------------------------------------------------------
   0.232E-01 -.158E-01 0.147E+02   0.281E-12 0.256E-12 0.711E-12   0.498E-02 0.281E-02 -.248E+01   -.730E-04 0.214E-02 0.231E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00059      5.64279      2.38924         0.006172     -0.029283     -0.025339
     -0.00059      9.45237      2.38928        -0.005053      0.026315     -0.023992
      3.82854      1.88909      2.34389         0.014956      0.005312      0.019931
      3.77076      5.66863      2.40144         0.006201     -0.002072     -0.016505
      3.76939      9.43132      2.40103         0.008188     -0.023756     -0.010612
      7.49270      1.88540      2.34404        -0.011111     -0.006891      0.018853
      7.55210      5.66405      2.40120        -0.013235      0.021702     -0.012754
      7.55062      9.42727      2.40165        -0.008265      0.001404     -0.017659
     -0.00399     -0.07917      0.11897         0.001646     -0.023294     -0.020285
      0.00338      3.85324      0.11850         0.003098      0.027785     -0.021374
      0.00008      7.54775     -0.01154        -0.007558     -0.002910     -0.004990
      3.75441     -0.01220     -0.02045         0.008923      0.027441     -0.001053
      3.76115      3.78558     -0.02133         0.014530     -0.019928      0.009641
      3.77389      7.54770     -0.00377         0.012989     -0.009154     -0.009789
      7.55990     -0.01180     -0.02109        -0.015529      0.022998      0.004489
      7.56688      3.78587     -0.02060        -0.015023     -0.019423      0.001302
      7.54753      7.54772     -0.00305        -0.003992      0.000985     -0.013083
      1.85070     -0.02840      7.20152         0.013219      0.010292      0.012481
      1.85271      3.80309      7.20105         0.023558     -0.000322      0.010306
      1.88397      7.54801      7.18388         0.029549     -0.000783     -0.013815
      5.65897     -0.01635      7.20405        -0.002397      0.003872      0.009356
      5.66222      3.78918      7.20414        -0.001843     -0.006343      0.006094
      5.66266      7.54680      7.18699         0.003313     -0.004375      0.020522
      9.46859     -0.02921      7.20110        -0.023886      0.002470      0.013064
      9.47047      3.80220      7.20142        -0.014290     -0.009488      0.009273
      9.43882      7.54736      7.18322        -0.030579      0.001333     -0.009411
      1.97656      1.88698      4.86173         0.074944      0.006393      0.030577
      1.88512      5.66246      4.78013         0.015485      0.005096     -0.022115
      1.88461      9.43387      4.78038         0.013888     -0.016459     -0.011442
      5.66076      1.88685      4.84475        -0.002661      0.002106     -0.019131
      5.66114      5.66027      4.79275        -0.008172     -0.018386      0.006750
      5.66003      9.43496      4.79273         0.008639      0.015936      0.014206
      9.34484      1.88667      4.86174        -0.072704     -0.001534      0.030384
      9.43677      5.66141      4.78030        -0.013674      0.010721     -0.011302
      9.43622      9.43277      4.77993        -0.014895     -0.001824     -0.024098
      0.00003      1.88703      0.15895         0.000047     -0.000648     -0.023010
     -0.00239      5.71094      0.37012         0.000602     -0.013333      0.010158
      0.00243      9.38435      0.37021         0.000151      0.015160      0.011514
      3.81347      1.88819      0.39055        -0.013259     -0.007319      0.010850
      3.79512      5.66216      0.42293         0.002128      0.001061      0.001945
      3.79251      9.43483      0.42246         0.002132     -0.007931      0.000315
      7.50790      1.88591      0.39053         0.012966      0.003497      0.012425
      7.52890      5.66032      0.42247        -0.001727      0.008943      0.000845
      7.52629      9.43311      0.42293        -0.002297      0.003707      0.005420
     -0.00599     -0.07286      1.91239         0.002122     -0.008626     -0.005486
      0.00573      3.84673      1.91217        -0.003289      0.007835     -0.007283
     -0.00006      7.54755      1.95356         0.000160      0.002351      0.008131
      3.69478      0.01633      1.99244        -0.017476     -0.002922      0.008939
      3.69566      3.75930      1.99351        -0.015066     -0.001355      0.003272
      3.77453      7.54875      1.98787         0.010541      0.004310      0.006814
      7.62571      0.01477      1.99358         0.014819     -0.002838      0.003362
      7.62658      3.75767      1.99242         0.017495      0.000278      0.011348
      7.54687      7.54642      1.98776        -0.010243      0.002920      0.008723
     -0.00003      1.88694      4.62503        -0.000284      0.000016      0.030984
      0.00046      5.65613      4.38765         0.000274     -0.015468     -0.006367
     -0.00051      9.43902      4.38772        -0.001467      0.016186     -0.006896
      3.79704      1.88686      4.37101        -0.023405     -0.002208      0.003993
      3.78296      5.67081      4.37741        -0.009031      0.004300      0.001475
      3.78190      9.42604      4.37723        -0.010840     -0.005007      0.001553
      7.52442      1.88702      4.37102         0.022558      0.001682      0.003922
      7.53954      5.66920      4.37715         0.010656      0.004394      0.002733
      7.53836      9.42446      4.37744         0.011315     -0.003420     -0.001080
      1.87527      1.88539      2.78352        -0.031017      0.000464      0.002794
      1.89454      5.68046      2.81585        -0.008634     -0.002302      0.008520
      1.89324      9.41825      2.81609        -0.007197      0.002103      0.001603
      5.66073      1.88699      2.79886        -0.000418     -0.000023     -0.014350
      5.66141      5.62409      2.80016        -0.000575     -0.019529      0.008418
      5.65989      9.47116      2.80021         0.003092      0.019899      0.006249
      9.44617      1.88844      2.78355         0.030467     -0.000273      0.002768
      9.42812      5.67698      2.81603         0.008266     -0.001599      0.002419
      9.42690      9.41470      2.81594         0.005885      0.003003      0.007450
      1.92677     -0.00450      5.19084         0.006747      0.000508     -0.009468
      1.92888      3.77895      5.18956         0.000554     -0.000354     -0.001001
      1.89750      7.54841      5.20655        -0.002075     -0.001921      0.000887
      5.66065     -0.00065      5.21277        -0.001894     -0.025177     -0.000618
      5.66068      3.77440      5.21274         0.002455      0.022899     -0.000408
      5.66109      7.54748      5.20626         0.001216      0.000430     -0.018627
      9.39249     -0.00519      5.18962        -0.000538     -0.000562     -0.002395
      9.39457      3.77836      5.19084        -0.006535     -0.002244     -0.009652
      9.42396      7.54679      5.20654         0.002682      0.004929     -0.002667
      1.89162      1.88736      6.76909        -0.007034      0.000434     -0.014639
      1.88249      5.65964      6.77583        -0.006278      0.022098      0.001293
      1.88113      9.43661      6.77632        -0.002992     -0.026506      0.004786
      5.66067      1.88689      6.78078         0.000257     -0.000977     -0.001693
      5.66148      5.65941      6.77855         0.001348      0.008396     -0.008600
      5.66022      9.43559      6.77851        -0.000961     -0.009334     -0.009715
      9.42967      1.88644      6.76907         0.006975     -0.000638     -0.014320
      9.44012      5.65866      6.77625         0.003916      0.024701      0.003837
      9.43883      9.43553      6.77594         0.006620     -0.018612     -0.002605
      1.88533     -0.04650      9.16328        -0.004363     -0.014996      0.011935
      1.88797      3.82350      9.16303        -0.004991      0.008833      0.002817
      1.90002      7.54606      9.15581         0.005428      0.002565     -0.003947
      5.65937     -0.02819      9.17404         0.002168      0.002118      0.005927
      5.66192      3.80198      9.17401        -0.001726     -0.002684      0.004495
      5.66112      7.54756      9.16407        -0.000669     -0.000040      0.001805
      9.43339     -0.04967      9.16316         0.001939     -0.008261      0.003750
      9.43588      3.82040      9.16321         0.006440      0.014498      0.011478
      9.42141      7.54925      9.15573        -0.003097     -0.002200     -0.004631
     -0.00112      0.02502      7.55836        -0.001425      0.006445     -0.015425
      0.00088      3.74882      7.55825         0.001706     -0.006313     -0.014524
     -0.00003      7.54767      7.57380         0.003096     -0.000208     -0.018033
      3.77096      0.01237      7.60315        -0.008537     -0.002894      0.005404
      3.77296      3.76233      7.60261        -0.003502     -0.001197      0.013136
      3.77843      7.54781      7.59439        -0.031256      0.001938      0.004880
      7.54839      0.01145      7.60269         0.002374      0.001287      0.015123
      7.55038      3.76147      7.60313         0.008297      0.001907      0.004673
      7.54364      7.54736      7.59408         0.029773     -0.002107      0.003792
 -----------------------------------------------------------------------------------
    total drift:                                0.000694     -0.004380     -0.207620


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01610597 eV

  energy  without entropy=    -1173.01610597  energy(sigma->0) =    -1173.01610597
 
 d Force = 0.1918547E-03[ 0.138E-04, 0.370E-03]  d Energy = 0.1780613E-03 0.138E-04
 d Force =-0.7481976E-01[-0.766E-01,-0.730E-01]  d Ewald  =-0.7481904E-01-0.720E-06


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


    POTLOK:  cpu time    2.7666: real time    2.7750


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0498
    FEWALD:  cpu time    0.0051: real time    0.0051

 real space projection operators:
  total allocation   :      26267.17 KBytes
  max/ min on nodes  :       2196.44       2176.30

    ORTHCH:  cpu time    0.3351: real time    0.3359
     LOOP+:  cpu time  441.3438: real time  448.1746


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


    POTLOK:  cpu time    0.3172: real time    0.3241
    SETDIJ:  cpu time    2.4445: real time    2.4453
     EDDAV:  cpu time   59.5161: real time   60.3743
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1275: real time    0.1280
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.4077: real time   63.2741

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1222063E-01  (-0.5643397E-01)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9572991 magnetization       0.8748884

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.32737582
  -exchange      EXHF   =      2657.71620114
  -V(xc)+E(xc)   XCENC  =      3212.52876730
  PAW double counting   =    103449.90231947  -102497.83441838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.17691941
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00388878 eV

  energy without entropy =    -1173.00388878  energy(sigma->0) =    -1173.00388878
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3199
    SETDIJ:  cpu time    2.4313: real time    2.4463
     EDDAV:  cpu time   60.3582: real time   61.1167
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1432: real time    0.1438
    MIXING:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time   63.2558: real time   64.0310

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.1258644E-01  (-0.6672437E-02)
 number of electron     851.9999763 magnetization       3.9999994
 augmentation part      163.9570282 magnetization       0.8747393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.22885784
  -exchange      EXHF   =      2657.71530692
  -V(xc)+E(xc)   XCENC  =      3212.52733030
  PAW double counting   =    103450.04677283  -102497.98074862
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.28381573
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01647521 eV

  energy without entropy =    -1173.01647521  energy(sigma->0) =    -1173.01647521
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3455: real time    0.3523
    SETDIJ:  cpu time    2.4535: real time    2.4664
     EDDAV:  cpu time   60.2518: real time   61.1911
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1212: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.1743: real time   64.1349

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.9769049E-03  (-0.6637507E-03)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9576055 magnetization       0.8746985

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.18769932
  -exchange      EXHF   =      2657.72354630
  -V(xc)+E(xc)   XCENC  =      3212.52746045
  PAW double counting   =    103450.06718559  -102498.00339236
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.33208970
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01745212 eV

  energy without entropy =    -1173.01745212  energy(sigma->0) =    -1173.01745212
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3238
    SETDIJ:  cpu time    2.4265: real time    2.4411
     EDDAV:  cpu time   61.0098: real time   62.7765
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1237: real time    0.1260
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.8825: real time   65.6700

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) : 0.3430576E-04  (-0.4106120E-04)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9576651 magnetization       0.8747216

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.16705560
  -exchange      EXHF   =      2657.72492960
  -V(xc)+E(xc)   XCENC  =      3212.52758039
  PAW double counting   =    103449.97772783  -102497.91906997
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.34906699
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01741781 eV

  energy without entropy =    -1173.01741781  energy(sigma->0) =    -1173.01741781
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3277: real time    0.3299
    SETDIJ:  cpu time    2.4495: real time    2.4767
     EDDAV:  cpu time   59.6614: real time   60.0714
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1215: real time    0.1215
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.5623: real time   63.0017

 eigenvalue-minimisations  :  2600
 total energy-change (2. order) : 0.1199171E-04  (-0.7853624E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9575074 magnetization       0.8746384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.15396609
  -exchange      EXHF   =      2657.72430278
  -V(xc)+E(xc)   XCENC  =      3212.52753760
  PAW double counting   =    103449.93602813  -102497.87965896
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.35918619
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01740582 eV

  energy without entropy =    -1173.01740582  energy(sigma->0) =    -1173.01740582
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     28(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3220
    SETDIJ:  cpu time    2.4404: real time    2.4410
     EDDAV:  cpu time   58.6754: real time   60.1776
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.4380: real time   62.9415

 eigenvalue-minimisations  :  1944
 total energy-change (2. order) : 0.7149210E-06  (-0.2655598E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9575074 magnetization       0.8746384

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57846.62958596
  -Hartree energ DENC   =    -26132.14716142
  -exchange      EXHF   =      2657.72434650
  -V(xc)+E(xc)   XCENC  =      3212.52749493
  PAW double counting   =    103449.96538581  -102497.90865191
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.36635594
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01740511 eV

  energy without entropy =    -1173.01740511  energy(sigma->0) =    -1173.01740511
  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 -72.2293       2 -72.2300       3 -72.4373       4 -72.5312       5 -72.5318
       6 -72.4374       7 -72.5321       8 -72.5317       9 -72.0793      10 -72.0796
      11 -72.2738      12 -72.5178      13 -72.5174      14 -72.5200      15 -72.5169
      16 -72.5173      17 -72.5205      18 -72.4931      19 -72.4936      20 -72.5055
      21 -72.5182      22 -72.5190      23 -72.5022      24 -72.4931      25 -72.4930
      26 -72.5050      27 -72.5515      28 -72.5055      29 -72.5042      30 -72.5573
      31 -72.5208      32 -72.5199      33 -72.5520      34 -72.5042      35 -72.5051
      36 -65.0343      37 -64.1879      38 -64.1871      39 -64.2454      40 -64.2057
      41 -64.2092      42 -64.2445      43 -64.2096      44 -64.2055      45 -63.8971
      46 -63.8957      47 -63.8112      48 -64.2590      49 -64.2572      50 -64.2195
      51 -64.2581      52 -64.2596      53 -64.2202      54 -65.1965      55 -64.1519
      56 -64.1521      57 -64.3467      58 -64.1846      59 -64.1835      60 -64.3472
      61 -64.1840      62 -64.1845      63 -65.0990      64 -64.1901      65 -64.1904
      66 -64.3583      67 -64.1912      68 -64.1906      69 -65.0991      70 -64.1904
      71 -64.1915      72 -64.1758      73 -64.1766      74 -64.1653      75 -64.2056
      76 -64.2064      77 -64.1844      78 -64.1765      79 -64.1767      80 -64.1664
      81 -64.3706      82 -64.2289      83 -64.2281      84 -64.2724      85 -64.2346
      86 -64.2313      87 -64.3712      88 -64.2278      89 -64.2276      90 -64.1695
      91 -64.1667      92 -64.1635      93 -64.1512      94 -64.1515      95 -64.1722
      96 -64.1660      97 -64.1693      98 -64.1617      99 -64.1082     100 -64.1093
     101 -64.1390     102 -64.1807     103 -64.1775     104 -64.1676     105 -64.1759
     106 -64.1804     107 -64.1737
 
 
 
 E-fermi :   2.3973     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3972510532

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5274      1.00000
      2     -58.5093      1.00000
      3     -58.5038      1.00000
      4     -58.5036      1.00000
      5     -58.5025      1.00000
      6     -58.5006      1.00000
      7     -58.4954      1.00000
      8     -58.4904      1.00000
      9     -58.4882      1.00000
     10     -58.4843      1.00000
     11     -58.4818      1.00000
     12     -58.4815      1.00000
     13     -58.4794      1.00000
     14     -58.4767      1.00000
     15     -58.4757      1.00000
     16     -58.4756      1.00000
     17     -58.4732      1.00000
     18     -58.4667      1.00000
     19     -58.4666      1.00000
     20     -58.4654      1.00000
     21     -58.4641      1.00000
     22     -58.4581      1.00000
     23     -58.4550      1.00000
     24     -58.4530      1.00000
     25     -58.4491      1.00000
     26     -58.4477      1.00000
     27     -58.4471      1.00000
     28     -58.4460      1.00000
     29     -58.3939      1.00000
     30     -58.3927      1.00000
     31     -58.2573      1.00000
     32     -58.2081      1.00000
     33     -58.2066      1.00000
     34     -58.0630      1.00000
     35     -58.0623      1.00000
     36     -33.3317      1.00000
     37     -33.3258      1.00000
     38     -33.3247      1.00000
     39     -33.3185      1.00000
     40     -33.3120      1.00000
     41     -33.3042      1.00000
     42     -33.2881      1.00000
     43     -33.2879      1.00000
     44     -33.2837      1.00000
     45     -33.2661      1.00000
     46     -33.2613      1.00000
     47     -33.2558      1.00000
     48     -33.2523      1.00000
     49     -33.2405      1.00000
     50     -33.2395      1.00000
     51     -33.2390      1.00000
     52     -33.2320      1.00000
     53     -33.2252      1.00000
     54     -33.2112      1.00000
     55     -33.2086      1.00000
     56     -33.2071      1.00000
     57     -33.1944      1.00000
     58     -33.1908      1.00000
     59     -33.1903      1.00000
     60     -33.1795      1.00000
     61     -33.1776      1.00000
     62     -33.1729      1.00000
     63     -33.1440      1.00000
     64     -33.1425      1.00000
     65     -33.1344      1.00000
     66     -33.1317      1.00000
     67     -33.1310      1.00000
     68     -33.1254      1.00000
     69     -33.1197      1.00000
     70     -33.1187      1.00000
     71     -33.1139      1.00000
     72     -33.1084      1.00000
     73     -33.1082      1.00000
     74     -33.1046      1.00000
     75     -33.1041      1.00000
     76     -33.1032      1.00000
     77     -33.1014      1.00000
     78     -33.0941      1.00000
     79     -33.0910      1.00000
     80     -33.0901      1.00000
     81     -33.0896      1.00000
     82     -33.0841      1.00000
     83     -33.0819      1.00000
     84     -33.0803      1.00000
     85     -33.0803      1.00000
     86     -33.0702      1.00000
     87     -33.0701      1.00000
     88     -33.0693      1.00000
     89     -33.0519      1.00000
     90     -33.0489      1.00000
     91     -33.0463      1.00000
     92     -33.0425      1.00000
     93     -33.0387      1.00000
     94     -33.0373      1.00000
     95     -33.0350      1.00000
     96     -33.0263      1.00000
     97     -33.0175      1.00000
     98     -33.0166      1.00000
     99     -33.0121      1.00000
    100     -33.0047      1.00000
    101     -33.0026      1.00000
    102     -32.9975      1.00000
    103     -32.9925      1.00000
    104     -32.9851      1.00000
    105     -32.9850      1.00000
    106     -32.9786      1.00000
    107     -32.9748      1.00000
    108     -32.9730      1.00000
    109     -32.9720      1.00000
    110     -32.9715      1.00000
    111     -32.9707      1.00000
    112     -32.9644      1.00000
    113     -32.9598      1.00000
    114     -32.9515      1.00000
    115     -32.9507      1.00000
    116     -32.9497      1.00000
    117     -32.9497      1.00000
    118     -32.9448      1.00000
    119     -32.9371      1.00000
    120     -32.9351      1.00000
    121     -32.9328      1.00000
    122     -32.9259      1.00000
    123     -32.9209      1.00000
    124     -32.9138      1.00000
    125     -32.9106      1.00000
    126     -32.9041      1.00000
    127     -32.9007      1.00000
    128     -32.8928      1.00000
    129     -32.8902      1.00000
    130     -32.8367      1.00000
    131     -32.8131      1.00000
    132     -32.8032      1.00000
    133     -32.7532      1.00000
    134     -32.7465      1.00000
    135     -32.6946      1.00000
    136     -32.6861      1.00000
    137     -32.6347      1.00000
    138     -32.6325      1.00000
    139     -32.6304      1.00000
    140     -32.6201      1.00000
    141     -17.4116      1.00000
    142     -17.1333      1.00000
    143     -17.0670      1.00000
    144     -17.0136      1.00000
    145     -16.8774      1.00000
    146     -16.8133      1.00000
    147     -16.7537      1.00000
    148     -16.7507      1.00000
    149     -16.6757      1.00000
    150     -16.6178      1.00000
    151     -16.6139      1.00000
    152     -16.5813      1.00000
    153     -16.5529      1.00000
    154     -16.4026      1.00000
    155     -16.3200      1.00000
    156     -16.3198      1.00000
    157     -16.2599      1.00000
    158     -16.2559      1.00000
    159     -16.1038      1.00000
    160     -16.0894      1.00000
    161     -16.0332      1.00000
    162     -16.0147      1.00000
    163     -16.0080      1.00000
    164     -15.9965      1.00000
    165     -15.9843      1.00000
    166     -15.9819      1.00000
    167     -15.9739      1.00000
    168     -15.9652      1.00000
    169     -15.9529      1.00000
    170     -15.9401      1.00000
    171     -15.9270      1.00000
    172     -15.9143      1.00000
    173     -15.9125      1.00000
    174     -15.9003      1.00000
    175     -15.8933      1.00000
    176     -15.8928      1.00000
    177     -15.8877      1.00000
    178     -15.8654      1.00000
    179     -15.8539      1.00000
    180     -15.8366      1.00000
    181     -15.8094      1.00000
    182     -15.7605      1.00000
    183     -15.7550      1.00000
    184     -15.7288      1.00000
    185     -15.6936      1.00000
    186     -15.6924      1.00000
    187     -15.6831      1.00000
    188     -15.6661      1.00000
    189     -15.6379      1.00000
    190     -15.6305      1.00000
    191     -15.6290      1.00000
    192     -15.6038      1.00000
    193     -15.5992      1.00000
    194     -15.5947      1.00000
    195     -15.5715      1.00000
    196     -15.5672      1.00000
    197     -15.5525      1.00000
    198     -15.5505      1.00000
    199     -15.5454      1.00000
    200     -15.5382      1.00000
    201     -15.5274      1.00000
    202     -15.5062      1.00000
    203     -15.4981      1.00000
    204     -15.4922      1.00000
    205     -15.4874      1.00000
    206     -15.4342      1.00000
    207     -15.4116      1.00000
    208     -15.4037      1.00000
    209     -15.3904      1.00000
    210     -15.3858      1.00000
    211     -15.1463      1.00000
    212     -15.0471      1.00000
    213      -3.0769      1.00000
    214      -3.0617      1.00000
    215      -3.0472      1.00000
    216      -3.0373      1.00000
    217      -3.0294      1.00000
    218      -3.0189      1.00000
    219      -2.9958      1.00000
    220      -2.9938      1.00000
    221      -2.9814      1.00000
    222      -2.9673      1.00000
    223      -2.9573      1.00000
    224      -2.9493      1.00000
    225      -2.9424      1.00000
    226      -2.9290      1.00000
    227      -2.9271      1.00000
    228      -2.9227      1.00000
    229      -2.8810      1.00000
    230      -2.8576      1.00000
    231      -2.8416      1.00000
    232      -2.8354      1.00000
    233      -2.7329      1.00000
    234      -2.7135      1.00000
    235      -2.6433      1.00000
    236      -2.6060      1.00000
    237      -2.5348      1.00000
    238      -2.4892      1.00000
    239      -2.4425      1.00000
    240      -2.4037      1.00000
    241      -2.3668      1.00000
    242      -2.3025      1.00000
    243      -2.2618      1.00000
    244      -2.2528      1.00000
    245      -2.2051      1.00000
    246      -2.0979      1.00000
    247      -2.0734      1.00000
    248      -2.0515      1.00000
    249      -2.0307      1.00000
    250      -2.0292      1.00000
    251      -1.9955      1.00000
    252      -1.9660      1.00000
    253      -1.9579      1.00000
    254      -1.9503      1.00000
    255      -1.9441      1.00000
    256      -1.9328      1.00000
    257      -1.9319      1.00000
    258      -1.9233      1.00000
    259      -1.9112      1.00000
    260      -1.9072      1.00000
    261      -1.8899      1.00000
    262      -1.8831      1.00000
    263      -1.8772      1.00000
    264      -1.8722      1.00000
    265      -1.8486      1.00000
    266      -1.8344      1.00000
    267      -1.8093      1.00000
    268      -1.8077      1.00000
    269      -1.8075      1.00000
    270      -1.7561      1.00000
    271      -1.7293      1.00000
    272      -1.6840      1.00000
    273      -1.6604      1.00000
    274      -1.6577      1.00000
    275      -1.6180      1.00000
    276      -1.5255      1.00000
    277      -1.5180      1.00000
    278      -1.4885      1.00000
    279      -1.4824      1.00000
    280      -1.4666      1.00000
    281      -1.4634      1.00000
    282      -1.4266      1.00000
    283      -1.4173      1.00000
    284      -1.3960      1.00000
    285      -1.3578      1.00000
    286      -1.3562      1.00000
    287      -1.3199      1.00000
    288      -1.3090      1.00000
    289      -1.2971      1.00000
    290      -1.2799      1.00000
    291      -1.2763      1.00000
    292      -1.2540      1.00000
    293      -1.2404      1.00000
    294      -1.2205      1.00000
    295      -1.2163      1.00000
    296      -1.2132      1.00000
    297      -1.1958      1.00000
    298      -1.1725      1.00000
    299      -1.1667      1.00000
    300      -1.1516      1.00000
    301      -1.1445      1.00000
    302      -1.1328      1.00000
    303      -1.1291      1.00000
    304      -1.1206      1.00000
    305      -1.1193      1.00000
    306      -1.0957      1.00000
    307      -1.0944      1.00000
    308      -1.0899      1.00000
    309      -1.0881      1.00000
    310      -1.0535      1.00000
    311      -1.0531      1.00000
    312      -1.0476      1.00000
    313      -1.0355      1.00000
    314      -1.0321      1.00000
    315      -1.0061      1.00000
    316      -1.0052      1.00000
    317      -0.9995      1.00000
    318      -0.9629      1.00000
    319      -0.9289      1.00000
    320      -0.8632      1.00000
    321      -0.8385      1.00000
    322      -0.8315      1.00000
    323      -0.8295      1.00000
    324      -0.7403      1.00000
    325      -0.7293      1.00000
    326      -0.7249      1.00000
    327      -0.5154      1.00000
    328      -0.5063      1.00000
    329      -0.4869      1.00000
    330      -0.3843      1.00000
    331      -0.2971      1.00000
    332      -0.2509      1.00000
    333      -0.2489      1.00000
    334      -0.2241      1.00000
    335      -0.1873      1.00000
    336      -0.1724      1.00000
    337      -0.1484      1.00000
    338      -0.1473      1.00000
    339      -0.1320      1.00000
    340      -0.1309      1.00000
    341      -0.1294      1.00000
    342      -0.1241      1.00000
    343      -0.1222      1.00000
    344      -0.1059      1.00000
    345      -0.0992      1.00000
    346      -0.0357      1.00000
    347      -0.0020      1.00000
    348       0.0056      1.00000
    349       0.0429      1.00000
    350       0.1164      1.00000
    351       0.2113      1.00000
    352       0.3078      1.00000
    353       0.3276      1.00000
    354       0.3695      1.00000
    355       0.3775      1.00000
    356       0.3916      1.00000
    357       0.4111      1.00000
    358       0.4173      1.00000
    359       0.4499      1.00000
    360       0.4541      1.00000
    361       0.4550      1.00000
    362       0.4645      1.00000
    363       0.4846      1.00000
    364       0.5112      1.00000
    365       0.5286      1.00000
    366       0.5377      1.00000
    367       0.5470      1.00000
    368       0.5689      1.00000
    369       0.6070      1.00000
    370       0.6400      1.00000
    371       0.6523      1.00000
    372       0.6824      1.00000
    373       0.6943      1.00000
    374       0.7425      1.00000
    375       0.7483      1.00000
    376       0.7854      1.00000
    377       0.8626      1.00000
    378       0.8659      1.00000
    379       0.9685      1.00000
    380       1.0104      1.00000
    381       1.0731      1.00000
    382       1.0884      1.00000
    383       1.0969      1.00000
    384       1.1129      1.00000
    385       1.1568      1.00000
    386       1.1752      1.00000
    387       1.1781      1.00000
    388       1.2171      1.00000
    389       1.2423      1.00000
    390       1.2526      1.00000
    391       1.2560      1.00000
    392       1.2610      1.00000
    393       1.2717      1.00000
    394       1.2795      1.00000
    395       1.2826      1.00000
    396       1.3029      1.00000
    397       1.3065      1.00000
    398       1.3235      1.00000
    399       1.3468      1.00000
    400       1.3684      1.00000
    401       1.3749      1.00000
    402       1.3771      1.00000
    403       1.4079      1.00000
    404       1.4189      1.00000
    405       1.4284      1.00000
    406       1.4427      1.00000
    407       1.4543      1.00000
    408       1.4557      1.00000
    409       1.4990      1.00000
    410       1.5234      1.00000
    411       1.5621      1.00000
    412       1.6362      1.00000
    413       1.6553      1.00000
    414       1.6705      1.00000
    415       1.7580      1.00000
    416       1.8394      1.00000
    417       1.8650      1.00000
    418       1.8656      1.00000
    419       1.8939      1.00000
    420       1.9092      1.00000
    421       1.9136      1.00000
    422       1.9456      1.00000
    423       2.0017      1.00000
    424       2.0118      1.00000
    425       2.0288      1.00000
    426       2.0321      1.00000
    427       2.0397      1.00000
    428       2.0446      1.00000
    429       5.9130      0.00000
    430       6.2813      0.00000
    431       6.3514      0.00000
    432       6.7149      0.00000
    433       6.8169      0.00000
    434       6.8424      0.00000
    435       6.8458      0.00000
    436       6.8898      0.00000
    437       6.9046      0.00000
    438       6.9114      0.00000
    439       6.9120      0.00000
    440       6.9266      0.00000
    441       7.0054      0.00000
    442       7.0075      0.00000
    443       7.0294      0.00000
    444       7.0348      0.00000
    445       7.0377      0.00000
    446       7.0491      0.00000
    447       7.0745      0.00000
    448       7.0904      0.00000
    449       7.1109      0.00000
    450       7.1193      0.00000
    451       7.1211      0.00000
    452       7.1319      0.00000
    453       7.1439      0.00000
    454       7.1569      0.00000
    455       7.1933      0.00000
    456       7.2072      0.00000
    457       7.2084      0.00000
    458       7.2198      0.00000
    459       7.2208      0.00000
    460       7.2565      0.00000
    461       7.2601      0.00000
    462       7.2719      0.00000
    463       7.2941      0.00000
    464       7.3208      0.00000
    465       7.3387      0.00000
    466       7.3416      0.00000
    467       7.3515      0.00000
    468       7.3816      0.00000
    469       7.3885      0.00000
    470       7.4282      0.00000
    471       7.4411      0.00000
    472       7.4422      0.00000
    473       7.4574      0.00000
    474       7.4580      0.00000
    475       7.4619      0.00000
    476       7.4651      0.00000
    477       7.4687      0.00000
    478       7.4815      0.00000
    479       7.4900      0.00000
    480       7.4953      0.00000
    481       7.5160      0.00000
    482       7.5287      0.00000
    483       7.5298      0.00000
    484       7.5345      0.00000
    485       7.5487      0.00000
    486       7.5681      0.00000
    487       7.6162      0.00000
    488       7.6294      0.00000
    489       7.6690      0.00000
    490       7.6788      0.00000
    491       7.7121      0.00000
    492       7.7268      0.00000
    493       7.7662      0.00000
    494       7.7670      0.00000
    495       7.7847      0.00000
    496       7.8098      0.00000
    497       7.8386      0.00000
    498       7.8720      0.00000
    499       7.8739      0.00000
    500       7.9050      0.00000
    501       7.9118      0.00000
    502       7.9449      0.00000
    503       7.9661      0.00000
    504       7.9805      0.00000
    505       7.9842      0.00000
    506       8.0434      0.00000
    507       8.0595      0.00000
    508       8.1516      0.00000
    509       8.1837      0.00000
    510       8.1878      0.00000
    511       8.2452      0.00000
    512       8.2580      0.00000
    513       8.3109      0.00000
    514       8.3500      0.00000
    515       8.3533      0.00000
    516       8.3611      0.00000
    517       8.3972      0.00000
    518       8.4001      0.00000
    519       8.4013      0.00000
    520       8.4104      0.00000
    521       8.4143      0.00000
    522       8.4340      0.00000
    523       8.4672      0.00000
    524       8.4890      0.00000
    525       8.4974      0.00000
    526       8.5279      0.00000
    527       8.5395      0.00000
    528       8.6086      0.00000
    529       8.6388      0.00000
    530       8.6403      0.00000
    531       8.6884      0.00000
    532       8.7375      0.00000
    533       8.7680      0.00000
    534       8.7734      0.00000
    535       8.8400      0.00000
    536       8.9130      0.00000
    537       9.0730      0.00000
    538       9.0839      0.00000
    539       9.1003      0.00000
    540       9.1350      0.00000
    541       9.1410      0.00000
    542       9.2078      0.00000
    543       9.2105      0.00000
    544       9.2525      0.00000
    545       9.2563      0.00000
    546       9.5830      0.00000
    547       9.6408      0.00000
    548       9.6866      0.00000
    549       9.7396      0.00000
    550       9.7457      0.00000
    551       9.7564      0.00000
    552       9.7657      0.00000
    553       9.8014      0.00000
    554       9.8227      0.00000
    555       9.8402      0.00000
    556       9.8406      0.00000
    557       9.8556      0.00000
    558       9.8918      0.00000
    559       9.9403      0.00000
    560       9.9842      0.00000
    561       9.9907      0.00000
    562      10.0321      0.00000
    563      10.0327      0.00000
    564      10.0492      0.00000
    565      10.0576      0.00000
    566      10.0781      0.00000
    567      10.1089      0.00000
    568      10.1492      0.00000
 Fermi energy:         2.3972510532

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5519      1.00000
      2     -58.5511      1.00000
      3     -58.5299      1.00000
      4     -58.5102      1.00000
      5     -58.5050      1.00000
      6     -58.5035      1.00000
      7     -58.4969      1.00000
      8     -58.4917      1.00000
      9     -58.4892      1.00000
     10     -58.4855      1.00000
     11     -58.4837      1.00000
     12     -58.4825      1.00000
     13     -58.4802      1.00000
     14     -58.4782      1.00000
     15     -58.4772      1.00000
     16     -58.4768      1.00000
     17     -58.4743      1.00000
     18     -58.4685      1.00000
     19     -58.4683      1.00000
     20     -58.4671      1.00000
     21     -58.4651      1.00000
     22     -58.4598      1.00000
     23     -58.4573      1.00000
     24     -58.4543      1.00000
     25     -58.4514      1.00000
     26     -58.4502      1.00000
     27     -58.4496      1.00000
     28     -58.4489      1.00000
     29     -58.4347      1.00000
     30     -58.4341      1.00000
     31     -58.2588      1.00000
     32     -58.2059      1.00000
     33     -58.2046      1.00000
     34     -58.0941      1.00000
     35     -58.0935      1.00000
     36     -33.3400      1.00000
     37     -33.3301      1.00000
     38     -33.3279      1.00000
     39     -33.3271      1.00000
     40     -33.3178      1.00000
     41     -33.3152      1.00000
     42     -33.3116      1.00000
     43     -33.2923      1.00000
     44     -33.2876      1.00000
     45     -33.2698      1.00000
     46     -33.2660      1.00000
     47     -33.2640      1.00000
     48     -33.2633      1.00000
     49     -33.2482      1.00000
     50     -33.2461      1.00000
     51     -33.2420      1.00000
     52     -33.2392      1.00000
     53     -33.2383      1.00000
     54     -33.2190      1.00000
     55     -33.2181      1.00000
     56     -33.2093      1.00000
     57     -33.2024      1.00000
     58     -33.1996      1.00000
     59     -33.1971      1.00000
     60     -33.1882      1.00000
     61     -33.1820      1.00000
     62     -33.1787      1.00000
     63     -33.1668      1.00000
     64     -33.1473      1.00000
     65     -33.1404      1.00000
     66     -33.1384      1.00000
     67     -33.1368      1.00000
     68     -33.1331      1.00000
     69     -33.1312      1.00000
     70     -33.1267      1.00000
     71     -33.1190      1.00000
     72     -33.1153      1.00000
     73     -33.1126      1.00000
     74     -33.1099      1.00000
     75     -33.1096      1.00000
     76     -33.1092      1.00000
     77     -33.1074      1.00000
     78     -33.1054      1.00000
     79     -33.0969      1.00000
     80     -33.0957      1.00000
     81     -33.0953      1.00000
     82     -33.0923      1.00000
     83     -33.0919      1.00000
     84     -33.0917      1.00000
     85     -33.0869      1.00000
     86     -33.0858      1.00000
     87     -33.0775      1.00000
     88     -33.0771      1.00000
     89     -33.0589      1.00000
     90     -33.0547      1.00000
     91     -33.0525      1.00000
     92     -33.0489      1.00000
     93     -33.0488      1.00000
     94     -33.0393      1.00000
     95     -33.0392      1.00000
     96     -33.0356      1.00000
     97     -33.0337      1.00000
     98     -33.0255      1.00000
     99     -33.0230      1.00000
    100     -33.0170      1.00000
    101     -33.0084      1.00000
    102     -33.0078      1.00000
    103     -32.9954      1.00000
    104     -32.9933      1.00000
    105     -32.9919      1.00000
    106     -32.9910      1.00000
    107     -32.9875      1.00000
    108     -32.9804      1.00000
    109     -32.9786      1.00000
    110     -32.9779      1.00000
    111     -32.9750      1.00000
    112     -32.9697      1.00000
    113     -32.9651      1.00000
    114     -32.9626      1.00000
    115     -32.9579      1.00000
    116     -32.9578      1.00000
    117     -32.9565      1.00000
    118     -32.9557      1.00000
    119     -32.9464      1.00000
    120     -32.9411      1.00000
    121     -32.9363      1.00000
    122     -32.9301      1.00000
    123     -32.9215      1.00000
    124     -32.9153      1.00000
    125     -32.9153      1.00000
    126     -32.9122      1.00000
    127     -32.9074      1.00000
    128     -32.9050      1.00000
    129     -32.9008      1.00000
    130     -32.8370      1.00000
    131     -32.8122      1.00000
    132     -32.8031      1.00000
    133     -32.7693      1.00000
    134     -32.7588      1.00000
    135     -32.7203      1.00000
    136     -32.7029      1.00000
    137     -32.6590      1.00000
    138     -32.6567      1.00000
    139     -32.6456      1.00000
    140     -32.6350      1.00000
    141     -17.2049      1.00000
    142     -16.8360      1.00000
    143     -16.8250      1.00000
    144     -16.8032      1.00000
    145     -16.7477      1.00000
    146     -16.6186      1.00000
    147     -16.5875      1.00000
    148     -16.5856      1.00000
    149     -16.5455      1.00000
    150     -16.5232      1.00000
    151     -16.4547      1.00000
    152     -16.3041      1.00000
    153     -16.3031      1.00000
    154     -16.2475      1.00000
    155     -16.1753      1.00000
    156     -16.0957      1.00000
    157     -16.0053      1.00000
    158     -16.0033      1.00000
    159     -15.9941      1.00000
    160     -15.9752      1.00000
    161     -15.9750      1.00000
    162     -15.9631      1.00000
    163     -15.9563      1.00000
    164     -15.9555      1.00000
    165     -15.9449      1.00000
    166     -15.9283      1.00000
    167     -15.9230      1.00000
    168     -15.9186      1.00000
    169     -15.9058      1.00000
    170     -15.9037      1.00000
    171     -15.8948      1.00000
    172     -15.8886      1.00000
    173     -15.8805      1.00000
    174     -15.8777      1.00000
    175     -15.8646      1.00000
    176     -15.8219      1.00000
    177     -15.8054      1.00000
    178     -15.7439      1.00000
    179     -15.7406      1.00000
    180     -15.7133      1.00000
    181     -15.6948      1.00000
    182     -15.6841      1.00000
    183     -15.6710      1.00000
    184     -15.6599      1.00000
    185     -15.6233      1.00000
    186     -15.6226      1.00000
    187     -15.6045      1.00000
    188     -15.5953      1.00000
    189     -15.5949      1.00000
    190     -15.5781      1.00000
    191     -15.5607      1.00000
    192     -15.5548      1.00000
    193     -15.5510      1.00000
    194     -15.5403      1.00000
    195     -15.5361      1.00000
    196     -15.5238      1.00000
    197     -15.5096      1.00000
    198     -15.4961      1.00000
    199     -15.4918      1.00000
    200     -15.4744      1.00000
    201     -15.4668      1.00000
    202     -15.4225      1.00000
    203     -15.4102      1.00000
    204     -15.3852      1.00000
    205     -15.3793      1.00000
    206     -15.3733      1.00000
    207     -15.0369      1.00000
    208     -15.0167      1.00000
    209     -14.8139      1.00000
    210     -14.6278      1.00000
    211     -14.6156      1.00000
    212     -14.4885      1.00000
    213      -3.0520      1.00000
    214      -3.0430      1.00000
    215      -3.0285      1.00000
    216      -3.0244      1.00000
    217      -3.0237      1.00000
    218      -3.0091      1.00000
    219      -2.9846      1.00000
    220      -2.9741      1.00000
    221      -2.9733      1.00000
    222      -2.9494      1.00000
    223      -2.9455      1.00000
    224      -2.9337      1.00000
    225      -2.9167      1.00000
    226      -2.9154      1.00000
    227      -2.8879      1.00000
    228      -2.8653      1.00000
    229      -2.8343      1.00000
    230      -2.8223      1.00000
    231      -2.8088      1.00000
    232      -2.7098      1.00000
    233      -2.7072      1.00000
    234      -2.5665      1.00000
    235      -2.5532      1.00000
    236      -2.4317      1.00000
    237      -2.3855      1.00000
    238      -2.3826      1.00000
    239      -2.3823      1.00000
    240      -2.3743      1.00000
    241      -2.2834      1.00000
    242      -2.2261      1.00000
    243      -2.2243      1.00000
    244      -2.2200      1.00000
    245      -2.0904      1.00000
    246      -2.0298      1.00000
    247      -1.9880      1.00000
    248      -1.9517      1.00000
    249      -1.9477      1.00000
    250      -1.9451      1.00000
    251      -1.9379      1.00000
    252      -1.9268      1.00000
    253      -1.9235      1.00000
    254      -1.9188      1.00000
    255      -1.9113      1.00000
    256      -1.9060      1.00000
    257      -1.9014      1.00000
    258      -1.8793      1.00000
    259      -1.8789      1.00000
    260      -1.8458      1.00000
    261      -1.8163      1.00000
    262      -1.8139      1.00000
    263      -1.8134      1.00000
    264      -1.7958      1.00000
    265      -1.7668      1.00000
    266      -1.7572      1.00000
    267      -1.7328      1.00000
    268      -1.6898      1.00000
    269      -1.6580      1.00000
    270      -1.6497      1.00000
    271      -1.6341      1.00000
    272      -1.6297      1.00000
    273      -1.6222      1.00000
    274      -1.5059      1.00000
    275      -1.4507      1.00000
    276      -1.4334      1.00000
    277      -1.4003      1.00000
    278      -1.3766      1.00000
    279      -1.3678      1.00000
    280      -1.3529      1.00000
    281      -1.3276      1.00000
    282      -1.3139      1.00000
    283      -1.2864      1.00000
    284      -1.2836      1.00000
    285      -1.2736      1.00000
    286      -1.2698      1.00000
    287      -1.2527      1.00000
    288      -1.2490      1.00000
    289      -1.2250      1.00000
    290      -1.2211      1.00000
    291      -1.2190      1.00000
    292      -1.2143      1.00000
    293      -1.1944      1.00000
    294      -1.1740      1.00000
    295      -1.1677      1.00000
    296      -1.1450      1.00000
    297      -1.1412      1.00000
    298      -1.1378      1.00000
    299      -1.1185      1.00000
    300      -1.1176      1.00000
    301      -1.0861      1.00000
    302      -1.0813      1.00000
    303      -1.0796      1.00000
    304      -1.0667      1.00000
    305      -1.0419      1.00000
    306      -1.0405      1.00000
    307      -1.0366      1.00000
    308      -1.0260      1.00000
    309      -1.0158      1.00000
    310      -1.0065      1.00000
    311      -0.9971      1.00000
    312      -0.9878      1.00000
    313      -0.9326      1.00000
    314      -0.9106      1.00000
    315      -0.9089      1.00000
    316      -0.8840      1.00000
    317      -0.8690      1.00000
    318      -0.8225      1.00000
    319      -0.8206      1.00000
    320      -0.7642      1.00000
    321      -0.7368      1.00000
    322      -0.6908      1.00000
    323      -0.5871      1.00000
    324      -0.5772      1.00000
    325      -0.5591      1.00000
    326      -0.3533      1.00000
    327      -0.2682      1.00000
    328      -0.2443      1.00000
    329      -0.2411      1.00000
    330      -0.2186      1.00000
    331      -0.2132      1.00000
    332      -0.1812      1.00000
    333      -0.1640      1.00000
    334      -0.1361      1.00000
    335      -0.1296      1.00000
    336      -0.1248      1.00000
    337      -0.1236      1.00000
    338      -0.1220      1.00000
    339      -0.1157      1.00000
    340      -0.0939      1.00000
    341      -0.0356      1.00000
    342      -0.0193      1.00000
    343       0.0214      1.00000
    344       0.0414      1.00000
    345       0.0941      1.00000
    346       0.1616      1.00000
    347       0.2071      1.00000
    348       0.3401      1.00000
    349       0.3824      1.00000
    350       0.3972      1.00000
    351       0.4263      1.00000
    352       0.4451      1.00000
    353       0.4486      1.00000
    354       0.4499      1.00000
    355       0.4563      1.00000
    356       0.4715      1.00000
    357       0.4844      1.00000
    358       0.4957      1.00000
    359       0.5389      1.00000
    360       0.5484      1.00000
    361       0.5552      1.00000
    362       0.5705      1.00000
    363       0.5873      1.00000
    364       0.6220      1.00000
    365       0.6690      1.00000
    366       0.6946      1.00000
    367       0.7145      1.00000
    368       0.7174      1.00000
    369       0.7895      1.00000
    370       0.7945      1.00000
    371       0.7977      1.00000
    372       0.8663      1.00000
    373       0.8696      1.00000
    374       0.9301      1.00000
    375       0.9718      1.00000
    376       1.0812      1.00000
    377       1.1018      1.00000
    378       1.1395      1.00000
    379       1.1714      1.00000
    380       1.1740      1.00000
    381       1.1787      1.00000
    382       1.2035      1.00000
    383       1.2357      1.00000
    384       1.2613      1.00000
    385       1.2627      1.00000
    386       1.2647      1.00000
    387       1.2730      1.00000
    388       1.2826      1.00000
    389       1.2996      1.00000
    390       1.3225      1.00000
    391       1.3229      1.00000
    392       1.3297      1.00000
    393       1.3302      1.00000
    394       1.3598      1.00000
    395       1.3749      1.00000
    396       1.3821      1.00000
    397       1.3889      1.00000
    398       1.4189      1.00000
    399       1.4549      1.00000
    400       1.4710      1.00000
    401       1.4782      1.00000
    402       1.5108      1.00000
    403       1.5456      1.00000
    404       1.5519      1.00000
    405       1.5813      1.00000
    406       1.5952      1.00000
    407       1.6274      1.00000
    408       1.6935      1.00000
    409       1.7016      1.00000
    410       1.7252      1.00000
    411       1.7762      1.00000
    412       1.8528      1.00000
    413       1.8670      1.00000
    414       1.9089      1.00000
    415       1.9134      1.00000
    416       1.9205      1.00000
    417       1.9997      1.00000
    418       2.0067      1.00000
    419       2.0126      1.00000
    420       2.0477      1.00000
    421       2.0941      1.00000
    422       2.0970      1.00000
    423       2.1230      1.00000
    424       2.1502      1.00000
    425       4.6828      0.00000
    426       4.7210      0.00000
    427       4.7539      0.00000
    428       4.7795      0.00000
    429       5.9118      0.00000
    430       6.2695      0.00000
    431       6.3725      0.00000
    432       6.7136      0.00000
    433       6.8115      0.00000
    434       6.8379      0.00000
    435       6.8521      0.00000
    436       6.8856      0.00000
    437       6.9059      0.00000
    438       6.9253      0.00000
    439       6.9253      0.00000
    440       6.9278      0.00000
    441       6.9988      0.00000
    442       7.0245      0.00000
    443       7.0283      0.00000
    444       7.0298      0.00000
    445       7.0424      0.00000
    446       7.0610      0.00000
    447       7.0814      0.00000
    448       7.0909      0.00000
    449       7.1187      0.00000
    450       7.1337      0.00000
    451       7.1348      0.00000
    452       7.1514      0.00000
    453       7.1546      0.00000
    454       7.1563      0.00000
    455       7.1939      0.00000
    456       7.2077      0.00000
    457       7.2222      0.00000
    458       7.2597      0.00000
    459       7.2604      0.00000
    460       7.2625      0.00000
    461       7.2736      0.00000
    462       7.2857      0.00000
    463       7.2894      0.00000
    464       7.3203      0.00000
    465       7.3401      0.00000
    466       7.3470      0.00000
    467       7.3485      0.00000
    468       7.3768      0.00000
    469       7.3939      0.00000
    470       7.4220      0.00000
    471       7.4437      0.00000
    472       7.4496      0.00000
    473       7.4611      0.00000
    474       7.4628      0.00000
    475       7.4666      0.00000
    476       7.4903      0.00000
    477       7.4965      0.00000
    478       7.5043      0.00000
    479       7.5074      0.00000
    480       7.5100      0.00000
    481       7.5159      0.00000
    482       7.5217      0.00000
    483       7.5397      0.00000
    484       7.5637      0.00000
    485       7.5699      0.00000
    486       7.6016      0.00000
    487       7.6609      0.00000
    488       7.6781      0.00000
    489       7.7056      0.00000
    490       7.7249      0.00000
    491       7.7652      0.00000
    492       7.7660      0.00000
    493       7.7690      0.00000
    494       7.7858      0.00000
    495       7.7874      0.00000
    496       7.8628      0.00000
    497       7.8808      0.00000
    498       7.8964      0.00000
    499       7.9044      0.00000
    500       7.9149      0.00000
    501       7.9197      0.00000
    502       7.9474      0.00000
    503       7.9957      0.00000
    504       8.0103      0.00000
    505       8.0547      0.00000
    506       8.0661      0.00000
    507       8.1555      0.00000
    508       8.1937      0.00000
    509       8.2059      0.00000
    510       8.2637      0.00000
    511       8.2675      0.00000
    512       8.3118      0.00000
    513       8.3274      0.00000
    514       8.3520      0.00000
    515       8.3562      0.00000
    516       8.3606      0.00000
    517       8.3970      0.00000
    518       8.4070      0.00000
    519       8.4102      0.00000
    520       8.4198      0.00000
    521       8.4206      0.00000
    522       8.4414      0.00000
    523       8.4690      0.00000
    524       8.4909      0.00000
    525       8.4985      0.00000
    526       8.5343      0.00000
    527       8.6119      0.00000
    528       8.6254      0.00000
    529       8.6657      0.00000
    530       8.6694      0.00000
    531       8.6918      0.00000
    532       8.7484      0.00000
    533       8.7755      0.00000
    534       8.7792      0.00000
    535       8.8484      0.00000
    536       8.9197      0.00000
    537       9.0723      0.00000
    538       9.0875      0.00000
    539       9.1143      0.00000
    540       9.1359      0.00000
    541       9.1411      0.00000
    542       9.2089      0.00000
    543       9.2220      0.00000
    544       9.2566      0.00000
    545       9.2867      0.00000
    546       9.5976      0.00000
    547       9.6406      0.00000
    548       9.7002      0.00000
    549       9.7491      0.00000
    550       9.7611      0.00000
    551       9.7667      0.00000
    552       9.7771      0.00000
    553       9.8156      0.00000
    554       9.8280      0.00000
    555       9.8429      0.00000
    556       9.8444      0.00000
    557       9.8552      0.00000
    558       9.8961      0.00000
    559       9.9576      0.00000
    560      10.0016      0.00000
    561      10.0090      0.00000
    562      10.0353      0.00000
    563      10.0429      0.00000
    564      10.0520      0.00000
    565      10.0629      0.00000
    566      10.0813      0.00000
    567      10.1112      0.00000
    568      10.1521      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
 -4.754 -19.266   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.266   7.222   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.012  -0.000   7.562  -0.010   0.000
  0.011   0.003   0.012 -23.233   0.000  -0.010   7.605  -0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000  -0.000   7.611
 -0.016   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.605  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.007  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.755 -19.264   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.264   7.219   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.232   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.241   0.000  -0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.007  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.011  -0.014   0.008   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.015   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.008  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.529  -0.003  -0.000   0.000  -0.038  -0.002   0.000  -0.003   0.191  -0.201   0.000  -0.150   0.002  -0.117   0.123
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.429   0.070   0.001   0.145  -0.001   0.269  -0.040
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.192   0.000   0.001  -0.035   0.036  -0.001   0.275  -0.001   0.023  -0.020
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.002   0.001  -0.001   0.320  -0.001   0.000  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.002   2.830  -0.006   0.005   0.191   0.018  -1.677   0.004  -0.003
  0.015   0.191  -0.069  -0.005   0.000  -0.429  -0.035   0.001  -0.006   3.900  -0.240  -0.003  -0.518   0.004  -2.422   0.136
 -0.008  -0.201   0.014   0.013  -0.000   0.070   0.036  -0.001   0.005  -0.240   8.556   0.006   0.232  -0.003   0.134  -5.551
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.001   0.320   0.191  -0.003   0.006   3.294   0.004  -0.119   0.002  -0.004
 -0.021  -0.150   0.031   0.056  -0.000   0.145   0.275  -0.001   0.018  -0.518   0.232   0.004   9.941  -0.012   0.328  -0.139
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.001   0.000  -1.677   0.004  -0.003  -0.119  -0.012   0.996  -0.002   0.002
 -0.013  -0.117   0.061   0.003  -0.000   0.269   0.023  -0.001   0.004  -2.422   0.134   0.002   0.328  -0.002   1.526  -0.083
  0.007   0.123  -0.012  -0.012   0.000  -0.040  -0.020   0.001  -0.003   0.136  -5.551  -0.004  -0.139   0.002  -0.083   3.647
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.212  -0.120   0.002  -0.004  -2.091  -0.002   0.076  -0.001   0.003
  0.019   0.083  -0.026  -0.050   0.000  -0.092  -0.194   0.001  -0.012   0.328  -0.139  -0.002  -6.545   0.008  -0.217   0.088
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.004   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.004   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.195
    2        2.226   6.313   1.655  10.195
    3        2.234   6.325   1.649  10.208
    4        2.229   6.319   1.617  10.165
    5        2.229   6.319   1.617  10.165
    6        2.234   6.325   1.649  10.208
    7        2.229   6.319   1.617  10.165
    8        2.229   6.319   1.617  10.165
    9        2.239   6.330   1.689  10.259
   10        2.239   6.330   1.689  10.259
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.165
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.165
   18        2.230   6.319   1.626  10.175
   19        2.230   6.319   1.626  10.175
   20        2.231   6.321   1.619  10.171
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.626  10.175
   25        2.230   6.319   1.626  10.175
   26        2.231   6.322   1.619  10.171
   27        2.234   6.324   1.632  10.191
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.629  10.184
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.619  10.168
   33        2.234   6.324   1.632  10.191
   34        2.229   6.319   1.619  10.168
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.067
   46        1.597   3.471   0.000   5.067
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.540   0.000   5.116
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.893
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.556   0.000   5.134
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.556   0.000   5.134
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.860
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.141
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.860
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.576   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.576   3.554   0.000   5.131
   89        1.576   3.554   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.553   0.000   5.129
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.544   0.000   5.121
  100        1.578   3.544   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.649  57.032 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.036
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.002   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.385  -0.235   3.208
 
    CHARGE:  cpu time    0.1203: real time    0.1212
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  118.0093: real time  121.6540
    FORNL :  cpu time    0.8599: real time    0.8979
    STRESS:  cpu time    2.4050: real time    2.5213
    FORCOR:  cpu time    0.3469: real time    0.3494
    FORHAR:  cpu time    0.0434: real time    0.0441
    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  -21673.79459-21535.04964-14638.30930    -3.41207     0.47356     2.20722
  Hartree  7185.67463  7205.63909 11740.79437    -1.91230     0.27030     1.21591
  E(xc)   -3309.33175 -3309.54973 -3308.25747    -0.00219     0.00053     0.00258
  Local     165.58001    44.80913-11316.21039     5.16252    -0.74147    -3.41721
  n-local -1025.36942 -1019.55551 -1022.47481     0.03569    -0.00237    -0.02387
  augment  2313.50173  2309.69081  2305.12424    -0.00529     0.00393     0.01926
  Kinetic 15846.89683 15812.30255 15744.74865     0.17752     0.00210     0.04503
  Fock    -2678.10230 -2678.79504 -2680.19987     0.01799    -0.02903    -0.04526
  -------------------------------------------------------------------------------------
  Total      -5.70163    -1.26511    -5.54135     0.06187    -0.02245     0.00365
  in kB      -7.43999    -1.65083    -7.23084     0.08073    -0.02929     0.00477
  external pressure =       -5.44 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
 -----------------------------------------------------------------------------------------------
   0.373E+00 0.107E+03 -.363E+02   -.374E+00 -.107E+03 0.367E+02   0.728E-02 -.121E+01 -.407E+00   0.119E-02 0.446E-02 -.392E-02
   -.568E+00 -.107E+03 -.363E+02   0.572E+00 0.107E+03 0.367E+02   -.730E-02 0.121E+01 -.407E+00   -.311E-03 -.547E-02 -.392E-02
   0.133E+03 0.334E+00 -.241E+02   -.133E+03 -.325E+00 0.238E+02   0.344E+00 0.246E-01 -.372E+00   0.128E-01 0.266E-02 -.542E-02
   0.230E+02 0.495E+02 0.770E+00   -.231E+02 -.494E+02 -.794E+00   -.945E-01 0.199E+00 0.886E-01   0.773E-02 0.190E-02 -.382E-02
   0.230E+02 -.493E+02 0.514E+00   -.231E+02 0.491E+02 -.525E+00   -.975E-01 -.179E+00 0.840E-01   0.816E-02 -.192E-02 -.427E-02
   -.133E+03 -.167E+00 -.240E+02   0.133E+03 0.159E+00 0.236E+02   -.349E+00 -.116E-01 -.372E+00   -.135E-01 0.433E-03 -.531E-02
   -.230E+02 0.492E+02 0.591E+00   0.231E+02 -.490E+02 -.600E+00   0.978E-01 0.177E+00 0.843E-01   -.857E-02 0.103E-02 -.456E-02
   -.229E+02 -.495E+02 0.879E+00   0.230E+02 0.493E+02 -.902E+00   0.937E-01 -.181E+00 0.875E-01   -.753E-02 -.373E-02 -.423E-02
   -.746E+00 -.201E+03 -.965E+02   0.721E+00 0.201E+03 0.981E+02   -.273E-01 -.904E+00 0.250E+01   -.112E-04 0.141E-03 0.179E-02
   0.579E+00 0.201E+03 -.967E+02   -.557E+00 -.201E+03 0.982E+02   0.179E-01 0.903E+00 0.248E+01   0.968E-03 0.555E-03 0.189E-02
   -.941E-01 -.687E-01 -.115E+02   0.897E-01 0.715E-01 0.122E+02   -.614E-02 0.401E-03 0.307E+00   0.212E-03 -.957E-03 0.242E-02
   0.474E+02 -.465E+02 -.503E+02   -.476E+02 0.463E+02 0.499E+02   -.223E+00 -.129E+00 -.390E+00   0.112E-01 0.382E-03 -.177E-02
   0.480E+02 0.453E+02 -.506E+02   -.483E+02 -.452E+02 0.502E+02   -.104E+00 0.553E-01 -.383E+00   0.974E-02 0.183E-02 -.124E-02
   0.135E+02 -.623E+00 -.174E+02   -.135E+02 0.609E+00 0.173E+02   -.815E-01 -.139E-01 -.120E+00   0.877E-02 -.131E-02 0.291E-02
   -.480E+02 -.455E+02 -.505E+02   0.483E+02 0.453E+02 0.501E+02   0.873E-01 -.550E-01 -.384E+00   -.967E-02 -.108E-02 -.101E-02
   -.474E+02 0.465E+02 -.503E+02   0.476E+02 -.464E+02 0.499E+02   0.213E+00 0.129E+00 -.390E+00   -.112E-01 0.967E-03 -.184E-02
   -.139E+02 0.408E+00 -.172E+02   0.139E+02 -.389E+00 0.172E+02   0.738E-01 0.113E-01 -.118E+00   -.908E-02 -.839E-03 0.247E-02
   0.304E+02 -.503E+02 0.729E+01   -.309E+02 0.499E+02 -.682E+01   -.512E+00 -.364E+00 0.231E+00   0.107E-01 0.108E-02 0.389E-02
   0.298E+02 0.504E+02 0.753E+01   -.302E+02 -.499E+02 -.704E+01   -.499E+00 0.377E+00 0.231E+00   0.107E-01 -.507E-03 0.325E-02
   0.630E+01 -.190E+00 0.107E+02   -.638E+01 0.189E+00 -.107E+02   -.122E+00 0.949E-02 0.502E-01   0.100E-01 -.201E-02 0.572E-02
   0.325E+00 -.209E+02 0.560E+01   -.314E+00 0.207E+02 -.545E+01   -.251E-01 -.213E+00 0.105E+00   0.479E-03 0.262E-02 0.204E-02
   -.219E+00 0.208E+02 0.561E+01   0.213E+00 -.206E+02 -.546E+01   0.138E-01 0.196E+00 0.102E+00   -.106E-02 -.772E-03 0.231E-02
   0.665E+00 -.309E+00 0.652E+01   -.671E+00 0.315E+00 -.648E+01   0.554E-01 -.246E-01 0.864E-01   -.629E-03 -.434E-03 0.217E-02
   -.298E+02 -.503E+02 0.752E+01   0.303E+02 0.498E+02 -.703E+01   0.500E+00 -.368E+00 0.233E+00   -.990E-02 0.811E-03 0.298E-02
   -.304E+02 0.504E+02 0.725E+01   0.309E+02 -.499E+02 -.678E+01   0.509E+00 0.366E+00 0.229E+00   -.104E-01 0.819E-04 0.383E-02
   -.640E+01 0.154E+00 0.104E+02   0.649E+01 -.146E+00 -.104E+02   0.127E+00 0.343E-03 0.342E-01   -.103E-01 -.401E-03 0.682E-02
   0.148E+03 0.993E-02 0.220E+03   -.148E+03 -.123E-01 -.219E+03   0.671E+00 0.742E-02 0.113E+01   0.107E-01 0.125E-02 -.826E-03
   0.365E+02 0.603E+02 0.273E+02   -.366E+02 -.603E+02 -.274E+02   -.681E-01 -.574E-01 -.227E+00   0.115E-01 0.769E-04 -.132E-03
   0.366E+02 -.605E+02 0.275E+02   -.367E+02 0.605E+02 -.277E+02   -.563E-01 0.461E-01 -.228E+00   0.101E-01 -.980E-03 0.596E-03
   0.281E-01 0.171E+00 0.503E+02   -.294E-01 -.174E+00 -.499E+02   -.764E-03 0.239E-02 0.704E+00   -.180E-03 0.116E-02 0.940E-03
   0.608E-02 0.221E+02 0.169E+02   -.815E-02 -.222E+02 -.169E+02   -.865E-02 0.153E-01 0.383E-01   -.414E-03 -.146E-02 -.909E-03
   0.373E+00 -.220E+02 0.169E+02   -.373E+00 0.220E+02 -.169E+02   0.900E-02 -.111E-01 0.393E-01   -.598E-03 0.221E-03 -.107E-02
   -.148E+03 0.112E+00 0.220E+03   0.148E+03 -.114E+00 -.219E+03   -.673E+00 -.596E-02 0.112E+01   -.103E-01 0.722E-03 -.575E-03
   -.368E+02 0.605E+02 0.276E+02   0.368E+02 -.605E+02 -.277E+02   0.566E-01 -.473E-01 -.227E+00   -.990E-02 0.180E-03 0.387E-03
   -.366E+02 -.604E+02 0.271E+02   0.367E+02 0.604E+02 -.273E+02   0.683E-01 0.593E-01 -.235E+00   -.108E-01 -.165E-02 0.349E-03
   -.583E-01 -.669E-02 -.112E+03   0.634E-01 0.126E-01 0.112E+03   -.461E-02 -.535E-02 -.759E+00   0.404E-03 0.579E-03 0.254E-02
   0.968E+00 0.365E+02 0.770E+02   -.106E+01 -.359E+02 -.837E+02   0.853E-01 -.517E+00 0.590E+01   0.149E-03 0.193E-02 0.267E-02
   -.111E+01 -.365E+02 0.771E+02   0.121E+01 0.360E+02 -.838E+02   -.924E-01 0.512E+00 0.591E+01   -.237E-03 -.272E-02 0.262E-02
   0.357E+02 0.812E+00 0.843E+02   -.350E+02 -.897E+00 -.926E+02   -.625E+00 0.687E-01 0.728E+01   0.879E-02 0.151E-02 -.470E-02
   0.429E+01 0.166E+02 0.858E+02   -.357E+01 -.166E+02 -.927E+02   -.629E+00 -.650E-01 0.605E+01   0.242E-02 0.749E-03 -.404E-03
   0.430E+01 -.154E+02 0.859E+02   -.357E+01 0.152E+02 -.929E+02   -.638E+00 0.172E+00 0.605E+01   0.264E-02 0.383E-04 -.106E-02
   -.357E+02 -.641E+00 0.842E+02   0.350E+02 0.715E+00 -.926E+02   0.618E+00 -.612E-01 0.728E+01   -.908E-02 -.480E-03 -.478E-02
   -.433E+01 0.154E+02 0.859E+02   0.361E+01 -.152E+02 -.928E+02   0.636E+00 -.169E+00 0.605E+01   -.297E-02 -.438E-03 -.139E-02
   -.430E+01 -.166E+02 0.858E+02   0.358E+01 0.165E+02 -.927E+02   0.627E+00 0.732E-01 0.606E+01   -.226E-02 -.172E-02 -.709E-03
   0.228E+00 -.309E+03 -.213E+03   -.293E+00 0.327E+03 0.229E+03   0.571E-01 -.155E+02 -.140E+02   -.906E-03 -.470E-02 0.111E-03
   -.314E+00 0.309E+03 -.213E+03   0.379E+00 -.327E+03 0.229E+03   -.585E-01 0.155E+02 -.140E+02   0.167E-02 0.524E-02 0.145E-03
   -.293E-01 0.170E-01 -.119E+03   0.291E-01 -.192E-01 0.127E+03   0.661E-05 0.303E-02 -.670E+01   0.415E-04 -.742E-03 -.550E-02
   0.638E+02 -.207E+02 -.105E+03   -.657E+02 0.197E+02 0.112E+03   0.168E+01 0.861E+00 -.600E+01   0.116E-01 -.737E-03 -.314E-02
   0.642E+02 0.193E+02 -.105E+03   -.662E+02 -.181E+02 0.111E+03   0.173E+01 -.998E+00 -.597E+01   0.121E-01 0.245E-02 -.238E-02
   0.541E+01 -.506E+00 -.997E+02   -.546E+01 0.563E+00 0.107E+03   0.438E-01 -.517E-01 -.597E+01   0.100E-02 -.586E-03 -.251E-02
   -.642E+02 -.195E+02 -.104E+03   0.662E+02 0.184E+02 0.111E+03   -.173E+01 0.975E+00 -.597E+01   -.122E-01 -.194E-02 -.266E-02
   -.638E+02 0.206E+02 -.105E+03   0.657E+02 -.196E+02 0.112E+03   -.169E+01 -.870E+00 -.599E+01   -.120E-01 0.144E-02 -.347E-02
   -.539E+01 0.299E+00 -.999E+02   0.543E+01 -.334E+00 0.107E+03   -.422E-01 0.336E-01 -.599E+01   -.112E-02 -.104E-02 -.265E-02
   -.511E-01 0.109E-01 0.150E+03   0.534E-01 -.103E-01 -.152E+03   -.211E-02 -.107E-02 0.164E+01   0.260E-03 0.650E-03 -.364E-02
   0.118E+00 0.480E+02 -.747E+02   -.134E+00 -.481E+02 0.818E+02   0.158E-01 0.342E-01 -.621E+01   0.421E-03 0.476E-02 -.151E-02
   -.271E+00 -.480E+02 -.748E+02   0.289E+00 0.481E+02 0.819E+02   -.166E-01 -.333E-01 -.621E+01   0.480E-04 -.550E-02 -.138E-02
   0.392E+02 0.211E+00 -.463E+02   -.383E+02 -.227E+00 0.502E+02   -.791E+00 0.127E-01 -.339E+01   0.471E-02 0.146E-02 0.778E-03
   0.158E+02 0.153E+02 -.935E+02   -.162E+02 -.151E+02 0.101E+03   0.349E+00 -.148E+00 -.657E+01   0.519E-02 -.245E-02 -.152E-02
   0.156E+02 -.153E+02 -.934E+02   -.159E+02 0.151E+02 0.101E+03   0.322E+00 0.151E+00 -.656E+01   0.499E-02 0.207E-02 -.191E-02
   -.392E+02 -.127E+00 -.464E+02   0.382E+02 0.140E+00 0.503E+02   0.793E+00 -.116E-01 -.340E+01   -.486E-02 -.561E-04 0.705E-03
   -.155E+02 0.153E+02 -.934E+02   0.158E+02 -.152E+02 0.101E+03   -.316E+00 -.153E+00 -.657E+01   -.516E-02 -.266E-02 -.206E-02
   -.157E+02 -.153E+02 -.936E+02   0.161E+02 0.151E+02 0.101E+03   -.341E+00 0.153E+00 -.658E+01   -.560E-02 0.162E-02 -.132E-02
   0.264E+03 0.327E+00 0.122E+03   -.282E+03 -.414E+00 -.135E+03   0.155E+02 0.762E-01 0.106E+02   0.126E-01 0.458E-03 -.656E-02
   0.291E+02 0.376E+02 0.103E+03   -.297E+02 -.371E+02 -.110E+03   0.466E+00 -.478E+00 0.671E+01   0.711E-02 0.187E-02 -.347E-02
   0.293E+02 -.382E+02 0.103E+03   -.299E+02 0.377E+02 -.110E+03   0.469E+00 0.459E+00 0.670E+01   0.655E-02 -.702E-03 -.202E-02
   0.885E-01 0.463E-01 0.763E+02   -.939E-01 -.493E-01 -.800E+02   0.421E-02 0.196E-02 0.325E+01   -.119E-03 0.535E-03 0.526E-02
   0.174E-01 0.267E+02 0.101E+03   -.145E-01 -.276E+02 -.109E+03   -.430E-02 0.771E+00 0.637E+01   0.345E-03 0.701E-02 -.143E-02
   0.943E-01 -.266E+02 0.101E+03   -.993E-01 0.275E+02 -.109E+03   0.700E-02 -.764E+00 0.636E+01   -.791E-03 -.761E-02 -.948E-03
   -.264E+03 -.302E+00 0.122E+03   0.282E+03 0.381E+00 -.135E+03   -.155E+02 -.690E-01 0.106E+02   -.124E-01 0.419E-03 -.647E-02
   -.294E+02 0.382E+02 0.103E+03   0.299E+02 -.377E+02 -.110E+03   -.471E+00 -.458E+00 0.670E+01   -.661E-02 0.157E-03 -.219E-02
   -.292E+02 -.375E+02 0.103E+03   0.297E+02 0.370E+02 -.110E+03   -.466E+00 0.488E+00 0.672E+01   -.669E-02 -.251E-02 -.339E-02
   0.313E+02 -.363E+02 0.145E+03   -.310E+02 0.363E+02 -.152E+03   -.268E+00 0.145E-01 0.624E+01   0.140E-02 0.498E-03 0.364E-02
   0.311E+02 0.362E+02 0.145E+03   -.308E+02 -.362E+02 -.152E+03   -.294E+00 -.189E-01 0.625E+01   0.350E-02 0.380E-03 0.183E-02
   0.676E+01 0.206E+00 0.109E+03   -.647E+01 -.225E+00 -.116E+03   -.254E+00 0.118E-01 0.621E+01   0.347E-02 -.881E-03 0.124E-03
   -.107E+00 -.791E+01 0.112E+03   0.123E+00 0.779E+01 -.120E+03   -.152E-01 0.956E-01 0.639E+01   0.461E-03 0.688E-03 0.924E-04
   0.157E+00 0.776E+01 0.112E+03   -.170E+00 -.763E+01 -.120E+03   0.133E-01 -.108E+00 0.639E+01   -.102E-02 0.222E-03 -.144E-03
   0.143E+00 -.148E+00 0.107E+03   -.144E+00 0.161E+00 -.114E+03   0.253E-02 -.128E-01 0.628E+01   -.597E-03 -.403E-03 0.259E-02
   -.311E+02 -.363E+02 0.145E+03   0.308E+02 0.362E+02 -.152E+03   0.293E+00 0.187E-01 0.624E+01   -.318E-02 0.816E-04 0.224E-02
   -.313E+02 0.363E+02 0.145E+03   0.310E+02 -.363E+02 -.152E+03   0.268E+00 -.127E-01 0.624E+01   -.126E-02 0.177E-03 0.364E-02
   -.678E+01 -.222E+00 0.109E+03   0.648E+01 0.241E+00 -.116E+03   0.261E+00 -.116E-01 0.623E+01   -.339E-02 -.229E-03 0.441E-03
   0.225E+02 -.791E-01 -.110E+03   -.226E+02 0.842E-01 0.120E+03   0.833E-01 -.375E-02 -.854E+01   0.646E-02 0.978E-03 -.279E-02
   0.694E+01 0.120E+02 -.848E+02   -.673E+01 -.112E+02 0.914E+02   -.198E+00 -.702E+00 -.571E+01   0.680E-02 -.611E-03 0.378E-02
   0.704E+01 -.121E+02 -.849E+02   -.684E+01 0.113E+02 0.914E+02   -.181E+00 0.686E+00 -.570E+01   0.634E-02 0.594E-03 0.304E-02
   -.628E-02 0.307E+00 -.110E+03   0.890E-02 -.338E+00 0.119E+03   -.214E-02 0.268E-01 -.773E+01   -.336E-03 0.604E-03 0.248E-02
   0.194E+00 0.596E+01 -.931E+02   -.215E+00 -.557E+01 0.100E+03   0.200E-01 -.339E+00 -.612E+01   -.103E-03 -.185E-02 0.416E-02
   0.197E+00 -.530E+01 -.932E+02   -.202E+00 0.484E+01 0.100E+03   0.430E-02 0.405E+00 -.613E+01   -.380E-03 0.168E-02 0.425E-02
   -.225E+02 0.118E+00 -.110E+03   0.226E+02 -.121E+00 0.120E+03   -.821E-01 0.312E-04 -.854E+01   -.614E-02 -.104E-03 -.300E-02
   -.700E+01 0.121E+02 -.850E+02   0.679E+01 -.113E+02 0.915E+02   0.195E+00 -.691E+00 -.571E+01   -.624E-02 -.823E-03 0.332E-02
   -.689E+01 -.123E+02 -.848E+02   0.667E+01 0.115E+02 0.914E+02   0.209E+00 0.688E+00 -.571E+01   -.661E-02 -.883E-04 0.429E-02
   0.442E+02 -.408E+02 -.137E+03   -.456E+02 0.406E+02 0.144E+03   0.123E+01 0.981E-01 -.628E+01   0.415E-02 0.558E-02 0.111E-02
   0.419E+02 0.401E+02 -.136E+03   -.430E+02 -.399E+02 0.144E+03   0.997E+00 -.152E+00 -.628E+01   0.421E-02 -.325E-02 0.321E-02
   0.827E+01 0.412E+00 -.110E+03   -.887E+01 -.450E+00 0.117E+03   0.523E+00 0.357E-01 -.654E+01   0.501E-02 -.125E-02 0.248E-02
   0.120E+01 -.738E+01 -.119E+03   -.133E+01 0.695E+01 0.128E+03   0.116E+00 0.371E+00 -.716E+01   -.248E-03 0.323E-02 0.190E-03
   -.101E+01 0.734E+01 -.119E+03   0.113E+01 -.691E+01 0.128E+03   -.106E+00 -.377E+00 -.717E+01   -.835E-04 -.235E-02 0.553E-03
   0.314E+00 -.111E+00 -.107E+03   -.341E+00 0.120E+00 0.115E+03   0.256E-01 -.783E-02 -.653E+01   -.305E-03 -.786E-03 0.266E-02
   -.418E+02 -.401E+02 -.136E+03   0.429E+02 0.399E+02 0.144E+03   -.983E+00 0.158E+00 -.627E+01   -.365E-02 0.363E-02 0.324E-02
   -.440E+02 0.408E+02 -.137E+03   0.454E+02 -.407E+02 0.144E+03   -.121E+01 -.952E-01 -.628E+01   -.421E-02 -.463E-02 0.978E-03
   -.812E+01 -.463E+00 -.109E+03   0.870E+01 0.503E+00 0.117E+03   -.507E+00 -.360E-01 -.651E+01   -.529E-02 -.606E-04 0.279E-02
   -.109E+00 -.411E+02 0.598E+02   0.115E+00 0.425E+02 -.634E+02   -.673E-02 -.121E+01 0.308E+01   -.166E-03 -.257E-02 0.571E-02
   0.307E-02 0.412E+02 0.599E+02   -.691E-02 -.426E+02 -.634E+02   0.602E-02 0.122E+01 0.309E+01   0.581E-03 0.317E-02 0.551E-02
   -.355E+00 -.100E-01 0.102E+03   0.390E+00 0.106E-01 -.109E+03   -.298E-01 -.377E-03 0.621E+01   -.149E-03 -.539E-03 0.590E-02
   0.219E+02 -.203E+02 0.106E+03   -.227E+02 0.210E+02 -.115E+03   0.725E+00 -.652E+00 0.735E+01   0.559E-02 0.140E-03 0.579E-03
   0.221E+02 0.201E+02 0.107E+03   -.229E+02 -.208E+02 -.115E+03   0.729E+00 0.624E+00 0.738E+01   0.440E-02 0.113E-02 -.683E-03
   0.807E+01 -.177E+00 0.102E+03   -.830E+01 0.186E+00 -.109E+03   0.187E+00 -.602E-02 0.647E+01   0.673E-02 -.677E-03 0.225E-02
   -.220E+02 -.202E+02 0.107E+03   0.228E+02 0.209E+02 -.115E+03   -.724E+00 -.629E+00 0.738E+01   -.436E-02 -.624E-03 -.685E-03
   -.218E+02 0.203E+02 0.107E+03   0.226E+02 -.210E+02 -.115E+03   -.720E+00 0.645E+00 0.735E+01   -.577E-02 0.876E-03 0.463E-03
   -.917E+01 -.453E-01 0.101E+03   0.953E+01 0.563E-01 -.109E+03   -.303E+00 -.112E-01 0.642E+01   -.714E-02 -.595E-03 0.269E-02
 -----------------------------------------------------------------------------------------------
   0.985E-02 -.193E-01 0.147E+02   -.405E-12 -.671E-12 0.155E-11   -.140E-01 0.321E-01 -.256E+01   -.663E-03 -.128E-02 0.145E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00066      5.64179      2.38828         0.000509     -0.023450     -0.008677
     -0.00069      9.45335      2.38833         0.002121      0.021624     -0.010251
      3.82814      1.88894      2.34512        -0.013278      0.002382      0.014284
      3.77126      5.66857      2.40151        -0.007082     -0.008496     -0.015864
      3.77004      9.43065      2.40122        -0.005873     -0.003294     -0.007614
      7.49315      1.88538      2.34529         0.012026      0.003713      0.010526
      7.55131      5.66472      2.40139         0.008174      0.002159     -0.009618
      7.55006      9.42746      2.40175         0.004348      0.012917     -0.020386
     -0.00408     -0.07998      0.11746         0.005559     -0.001011     -0.016422
      0.00353      3.85419      0.11690        -0.008878     -0.004965     -0.017365
     -0.00010      7.54767     -0.01066        -0.004436      0.002633     -0.025023
      3.75454     -0.01169     -0.02010        -0.000301      0.011721      0.009559
      3.76168      3.78486     -0.02082         0.011579     -0.022374      0.017841
      3.77393      7.54743     -0.00375         0.002475     -0.001317     -0.015569
      7.55927     -0.01103     -0.02065        -0.017456      0.026882      0.013231
      7.56649      3.78558     -0.02019        -0.000124     -0.015099      0.008317
      7.54775      7.54778     -0.00298        -0.000437      0.003632     -0.016912
      1.85118     -0.02849      7.20205        -0.003817     -0.005568     -0.013192
      1.85335      3.80347      7.20168         0.014869      0.010106     -0.009676
      1.88474      7.54814      7.18344        -0.008931      0.003681     -0.019298
      5.65867     -0.01656      7.20395         0.001898     -0.000933      0.017648
      5.66239      3.78919      7.20395        -0.001806     -0.001879      0.017585
      5.66285      7.54652      7.18722         0.003048      0.002791      0.008576
      9.46786     -0.02939      7.20182        -0.014088     -0.012621     -0.008863
      9.47002      3.80229      7.20190        -0.000402      0.008559     -0.012461
      9.43818      7.54732      7.18267         0.007506      0.000609     -0.017756
      1.97866      1.88723      4.86405         0.013079      0.002363      0.002707
      1.88499      5.66269      4.77868         0.004434     -0.005499      0.000466
      1.88454      9.43340      4.77894         0.006954      0.003921     -0.002987
      5.66068      1.88692      4.84514        -0.000126     -0.002143     -0.020755
      5.66080      5.65948      4.79312         0.000996      0.016771     -0.002071
      5.66038      9.43566      4.79330         0.000412     -0.015733      0.000180
      9.34278      1.88656      4.86397        -0.014269     -0.004259      0.000136
      9.43681      5.66170      4.77885        -0.005290     -0.003006     -0.002286
      9.43636      9.43270      4.77837        -0.004928      0.005608      0.003951
      0.00002      1.88702      0.15630         0.000363      0.000165     -0.022788
     -0.00230      5.71058      0.36965         0.001673      0.003107      0.011945
      0.00237      9.38478      0.36977        -0.000673     -0.002650      0.012375
      3.81269      1.88797      0.39139        -0.009058     -0.005712      0.000321
      3.79581      5.66202      0.42301         0.000385      0.000521      0.008889
      3.79321      9.43462      0.42273         0.001009     -0.006213      0.002492
      7.50866      1.88609      0.39142         0.008597      0.003204      0.002284
      7.52822      5.66051      0.42276        -0.000559      0.008695      0.003194
      7.52560      9.43339      0.42311        -0.000023     -0.001183      0.009996
     -0.00577     -0.07238      1.91158         0.000229     -0.011955     -0.015772
      0.00546      3.84624      1.91135        -0.001110      0.012975     -0.018339
     -0.00007      7.54762      1.95447         0.000003      0.000382     -0.014807
      3.69325      0.01652      1.99291        -0.012622     -0.009961      0.006235
      3.69396      3.75878      1.99388        -0.010475      0.009995      0.001154
      3.77565      7.54873      1.98822         0.007029     -0.003473      0.008370
      7.62739      0.01524      1.99397         0.010317     -0.010813      0.002727
      7.62810      3.75742      1.99298         0.012830      0.010414      0.007742
      7.54577      7.54662      1.98815        -0.006245      0.002866      0.008280
     -0.00003      1.88694      4.62790         0.000310     -0.000100      0.041873
      0.00041      5.65509      4.38746         0.002943     -0.013415     -0.009794
     -0.00051      9.44009      4.38750        -0.001098      0.013424     -0.010369
      3.79689      1.88681      4.37105         0.018511     -0.000846      0.007721
      3.78272      5.67125      4.37760         0.006266      0.002915     -0.008567
      3.78176      9.42534      4.37748         0.007679     -0.003791     -0.009219
      7.52456      1.88707      4.37107        -0.019015      0.000132      0.007800
      7.53970      5.66986      4.37742        -0.008682      0.002628     -0.009162
      7.53867      9.42406      4.37756        -0.005823     -0.002477     -0.009526
      1.87358      1.88537      2.78507        -0.013384      0.000580      0.006663
      1.89391      5.68032      2.81615         0.010068      0.000599     -0.006147
      1.89272      9.41779      2.81611         0.007669      0.001107     -0.009322
      5.66072      1.88701      2.79721        -0.000627     -0.000363      0.011086
      5.66124      5.62215      2.80006        -0.001685     -0.015636      0.008494
      5.66010      9.47309      2.80004         0.002450      0.015882      0.007664
      9.44785      1.88848      2.78508         0.013848     -0.001086      0.006767
      9.42869      5.67744      2.81607        -0.008714     -0.001062     -0.009511
      9.42745      9.41485      2.81621        -0.009456      0.000183     -0.007992
      1.92829     -0.00466      5.19034         0.006413     -0.001718      0.000423
      1.93000      3.77901      5.18942         0.002963      0.004896      0.003873
      1.89788      7.54848      5.20626        -0.004555     -0.006978     -0.005399
      5.66055     -0.00085      5.21281        -0.000981     -0.011015      0.002028
      5.66077      3.77449      5.21279         0.001870      0.011375      0.002413
      5.66120      7.54747      5.20563         0.000964     -0.002387     -0.010828
      9.39138     -0.00528      5.18942        -0.002722     -0.002359      0.002726
      9.39305      3.77847      5.19033        -0.006457     -0.000007     -0.000608
      9.42362      7.54679      5.20617         0.005373      0.006198     -0.006930
      1.89196      1.88729      6.77014        -0.001691      0.001646     -0.007723
      1.88244      5.65973      6.77519        -0.004735      0.015482      0.006607
      1.88112      9.43638      6.77580        -0.001907     -0.018622      0.009995
      5.66067      1.88685      6.78077        -0.000037     -0.000398     -0.005409
      5.66143      5.65972      6.77796         0.002093     -0.004285      0.000910
      5.66034      9.43519      6.77788        -0.000611      0.001421      0.001768
      9.42932      1.88654      6.77014         0.002059     -0.002295     -0.008763
      9.44014      5.65883      6.77569         0.002916      0.017723      0.008921
      9.43888      9.43550      6.77517         0.005284     -0.013802      0.005190
      1.88548     -0.04798      9.16294        -0.001906     -0.011885      0.017541
      1.88815      3.82460      9.16229        -0.000561      0.008243      0.013704
      1.90000      7.54614      9.15560         0.006383      0.001410      0.008884
      5.65942     -0.02858      9.17434        -0.001660      0.006615      0.002703
      5.66189      3.80233      9.17427         0.000252     -0.007172      0.001409
      5.66116      7.54754      9.16368         0.002574     -0.001133     -0.000654
      9.43310     -0.05075      9.16239         0.001264     -0.007792      0.014987
      9.43579      3.82187      9.16289         0.002323      0.011747      0.016644
      9.42152      7.54918      9.15547        -0.006321     -0.001910      0.009107
     -0.00110      0.02566      7.55755        -0.001454      0.003341     -0.007189
      0.00082      3.74818      7.55747         0.003701     -0.003235     -0.006573
      0.00003      7.54767      7.57296         0.001309     -0.000558      0.002774
      3.77069      0.01258      7.60339         0.014089     -0.002086      0.005944
      3.77293      3.76197      7.60309         0.017410     -0.001676      0.009852
      3.77782      7.54776      7.59421        -0.005492      0.001055      0.010029
      7.54838      0.01180      7.60322        -0.018571      0.001872      0.010559
      7.55066      3.76121      7.60338        -0.015871      0.001405      0.005440
      7.54435      7.54738      7.59381         0.004897     -0.002579      0.010926
 -----------------------------------------------------------------------------------
    total drift:                               -0.011845      0.017197     -0.263048


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01740511 eV

  energy  without entropy=    -1173.01740511  energy(sigma->0) =    -1173.01740511
 
 d Force = 0.1299309E-02[ 0.648E-03, 0.195E-02]  d Energy = 0.1299141E-02 0.169E-06
 d Force =-0.1450853E+01[-0.146E+01,-0.145E+01]  d Ewald  =-0.1450846E+01-0.699E-05


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


    POTLOK:  cpu time    2.7426: real time    2.7573


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001299  1 .order   -0.001299   -0.001951   -0.000648
  (g-gl).g = 0.978E-03      g.g   = 0.104E-02  gl.gl    = 0.154E-02
 g(Force)  = 0.104E-02   g(Stress)= 0.000E+00 ortho     = 0.177E-04
 gamma     =   0.63322
 trial     =   1.85668
 opt step  =   2.77975  (harmonic =   2.77975) maximal distance =0.00430140
 next E    = -1173.017566   (d E  =  -0.00146)


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


    WAVPRE:  cpu time    0.0374: real time    0.0504
    FEWALD:  cpu time    0.0033: real time    0.0034

 real space projection operators:
  total allocation   :      26265.53 KBytes
  max/ min on nodes  :       2196.36       2176.06

    ORTHCH:  cpu time    0.3371: real time    0.3492
     LOOP+:  cpu time  504.1066: real time  514.3042


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


    POTLOK:  cpu time    0.3172: real time    0.3203
    SETDIJ:  cpu time    2.4151: real time    2.4441
     EDDAV:  cpu time   60.2050: real time   61.3339
       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   63.0642: real time   64.2251

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.3188267E-02  (-0.1396181E-01)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9575000 magnetization       0.8746755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57845.90450730
  -Hartree energ DENC   =    -26132.86610111
  -exchange      EXHF   =      2657.72252629
  -V(xc)+E(xc)   XCENC  =      3212.52767291
  PAW double counting   =    103450.00161947  -102497.94402859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.36852210
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01421755 eV

  energy without entropy =    -1173.01421755  energy(sigma->0) =    -1173.01421755
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3273: real time    0.3278
    SETDIJ:  cpu time    2.4408: real time    2.4411
     EDDAV:  cpu time   59.0465: real time   59.6202
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1258
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9408: real time   62.5172

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) :-0.3104721E-02  (-0.1648998E-02)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9574632 magnetization       0.8746435

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57845.90450730
  -Hartree energ DENC   =    -26132.82086626
  -exchange      EXHF   =      2657.72219713
  -V(xc)+E(xc)   XCENC  =      3212.52726047
  PAW double counting   =    103450.12627683  -102498.06822865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.41657736
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01732228 eV

  energy without entropy =    -1173.01732228  energy(sigma->0) =    -1173.01732228
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3166: real time    0.3220
    SETDIJ:  cpu time    2.4142: real time    2.4480
     EDDAV:  cpu time   60.0062: real time   61.7818
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1311: real time    0.1333
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8705: real time   64.6875

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) :-0.2370004E-03  (-0.1624452E-03)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9577025 magnetization       0.8746146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57845.90450730
  -Hartree energ DENC   =    -26132.79689387
  -exchange      EXHF   =      2657.72528551
  -V(xc)+E(xc)   XCENC  =      3212.52719544
  PAW double counting   =    103450.20155498  -102498.14449356
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.44282335
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01755928 eV

  energy without entropy =    -1173.01755928  energy(sigma->0) =    -1173.01755928
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     29(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3174: real time    0.3240
    SETDIJ:  cpu time    2.4322: real time    2.4474
     EDDAV:  cpu time   59.8824: real time   61.5500
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.6330: real time   64.3223

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.9592695E-05  (-0.9786964E-05)
 number of electron     851.9999762 magnetization       3.9999994
 augmentation part      163.9577025 magnetization       0.8746146

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57845.90450730
  -Hartree energ DENC   =    -26132.78502764
  -exchange      EXHF   =      2657.72612578
  -V(xc)+E(xc)   XCENC  =      3212.52721018
  PAW double counting   =    103450.20513813  -102498.15014426
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.45346745
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01754968 eV

  energy without entropy =    -1173.01754968  energy(sigma->0) =    -1173.01754968
  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 -72.2277       2 -72.2282       3 -72.4380       4 -72.5342       5 -72.5333
       6 -72.4379       7 -72.5343       8 -72.5337       9 -72.0791      10 -72.0795
      11 -72.2752      12 -72.5198      13 -72.5197      14 -72.5215      15 -72.5184
      16 -72.5195      17 -72.5227      18 -72.4919      19 -72.4924      20 -72.5018
      21 -72.5228      22 -72.5240      23 -72.5048      24 -72.4916      25 -72.4916
      26 -72.5016      27 -72.5469      28 -72.5030      29 -72.5008      30 -72.5634
      31 -72.5226      32 -72.5211      33 -72.5474      34 -72.5009      35 -72.5017
      36 -65.0306      37 -64.1911      38 -64.1895      39 -64.2483      40 -64.2077
      41 -64.2094      42 -64.2467      43 -64.2115      44 -64.2066      45 -63.8955
      46 -63.8942      47 -63.8103      48 -64.2581      49 -64.2580      50 -64.2231
      51 -64.2585      52 -64.2587      53 -64.2238      54 -65.1852      55 -64.1487
      56 -64.1486      57 -64.3517      58 -64.1859      59 -64.1828      60 -64.3518
      61 -64.1838      62 -64.1849      63 -65.0933      64 -64.1912      65 -64.1898
      66 -64.3607      67 -64.1954      68 -64.1934      69 -65.0936      70 -64.1899
      71 -64.1918      72 -64.1702      73 -64.1728      74 -64.1627      75 -64.2113
      76 -64.2131      77 -64.1823      78 -64.1720      79 -64.1718      80 -64.1631
      81 -64.3698      82 -64.2248      83 -64.2234      84 -64.2791      85 -64.2393
      86 -64.2352      87 -64.3703      88 -64.2231      89 -64.2228      90 -64.1705
      91 -64.1679      92 -64.1626      93 -64.1552      94 -64.1562      95 -64.1749
      96 -64.1666      97 -64.1697      98 -64.1621      99 -64.1059     100 -64.1073
     101 -64.1318     102 -64.1837     103 -64.1799     104 -64.1685     105 -64.1779
     106 -64.1830     107 -64.1753
 
 
 
 E-fermi :   2.3988     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3988004089

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5331      1.00000
      2     -58.5111      1.00000
      3     -58.5058      1.00000
      4     -58.5041      1.00000
      5     -58.4989      1.00000
      6     -58.4978      1.00000
      7     -58.4971      1.00000
      8     -58.4931      1.00000
      9     -58.4911      1.00000
     10     -58.4857      1.00000
     11     -58.4835      1.00000
     12     -58.4827      1.00000
     13     -58.4809      1.00000
     14     -58.4783      1.00000
     15     -58.4762      1.00000
     16     -58.4734      1.00000
     17     -58.4715      1.00000
     18     -58.4695      1.00000
     19     -58.4666      1.00000
     20     -58.4646      1.00000
     21     -58.4631      1.00000
     22     -58.4574      1.00000
     23     -58.4534      1.00000
     24     -58.4528      1.00000
     25     -58.4479      1.00000
     26     -58.4463      1.00000
     27     -58.4455      1.00000
     28     -58.4441      1.00000
     29     -58.3945      1.00000
     30     -58.3933      1.00000
     31     -58.2584      1.00000
     32     -58.2066      1.00000
     33     -58.2052      1.00000
     34     -58.0629      1.00000
     35     -58.0621      1.00000
     36     -33.3347      1.00000
     37     -33.3283      1.00000
     38     -33.3268      1.00000
     39     -33.3190      1.00000
     40     -33.3125      1.00000
     41     -33.3044      1.00000
     42     -33.2882      1.00000
     43     -33.2874      1.00000
     44     -33.2828      1.00000
     45     -33.2686      1.00000
     46     -33.2638      1.00000
     47     -33.2563      1.00000
     48     -33.2524      1.00000
     49     -33.2399      1.00000
     50     -33.2388      1.00000
     51     -33.2381      1.00000
     52     -33.2314      1.00000
     53     -33.2257      1.00000
     54     -33.2110      1.00000
     55     -33.2074      1.00000
     56     -33.2063      1.00000
     57     -33.1935      1.00000
     58     -33.1905      1.00000
     59     -33.1903      1.00000
     60     -33.1816      1.00000
     61     -33.1780      1.00000
     62     -33.1748      1.00000
     63     -33.1447      1.00000
     64     -33.1436      1.00000
     65     -33.1350      1.00000
     66     -33.1326      1.00000
     67     -33.1316      1.00000
     68     -33.1268      1.00000
     69     -33.1212      1.00000
     70     -33.1162      1.00000
     71     -33.1144      1.00000
     72     -33.1101      1.00000
     73     -33.1087      1.00000
     74     -33.1058      1.00000
     75     -33.1052      1.00000
     76     -33.1037      1.00000
     77     -33.1023      1.00000
     78     -33.0943      1.00000
     79     -33.0911      1.00000
     80     -33.0908      1.00000
     81     -33.0906      1.00000
     82     -33.0833      1.00000
     83     -33.0818      1.00000
     84     -33.0810      1.00000
     85     -33.0799      1.00000
     86     -33.0693      1.00000
     87     -33.0686      1.00000
     88     -33.0686      1.00000
     89     -33.0522      1.00000
     90     -33.0500      1.00000
     91     -33.0462      1.00000
     92     -33.0436      1.00000
     93     -33.0390      1.00000
     94     -33.0353      1.00000
     95     -33.0328      1.00000
     96     -33.0250      1.00000
     97     -33.0167      1.00000
     98     -33.0157      1.00000
     99     -33.0113      1.00000
    100     -33.0077      1.00000
    101     -33.0029      1.00000
    102     -32.9964      1.00000
    103     -32.9938      1.00000
    104     -32.9852      1.00000
    105     -32.9847      1.00000
    106     -32.9802      1.00000
    107     -32.9735      1.00000
    108     -32.9726      1.00000
    109     -32.9725      1.00000
    110     -32.9718      1.00000
    111     -32.9699      1.00000
    112     -32.9653      1.00000
    113     -32.9604      1.00000
    114     -32.9525      1.00000
    115     -32.9520      1.00000
    116     -32.9500      1.00000
    117     -32.9495      1.00000
    118     -32.9454      1.00000
    119     -32.9371      1.00000
    120     -32.9353      1.00000
    121     -32.9330      1.00000
    122     -32.9255      1.00000
    123     -32.9200      1.00000
    124     -32.9139      1.00000
    125     -32.9111      1.00000
    126     -32.9059      1.00000
    127     -32.9021      1.00000
    128     -32.8933      1.00000
    129     -32.8917      1.00000
    130     -32.8365      1.00000
    131     -32.8116      1.00000
    132     -32.8023      1.00000
    133     -32.7523      1.00000
    134     -32.7462      1.00000
    135     -32.6939      1.00000
    136     -32.6858      1.00000
    137     -32.6347      1.00000
    138     -32.6325      1.00000
    139     -32.6293      1.00000
    140     -32.6190      1.00000
    141     -17.4078      1.00000
    142     -17.1306      1.00000
    143     -17.0633      1.00000
    144     -17.0124      1.00000
    145     -16.8718      1.00000
    146     -16.8140      1.00000
    147     -16.7524      1.00000
    148     -16.7489      1.00000
    149     -16.6747      1.00000
    150     -16.6189      1.00000
    151     -16.6126      1.00000
    152     -16.5814      1.00000
    153     -16.5540      1.00000
    154     -16.4036      1.00000
    155     -16.3198      1.00000
    156     -16.3194      1.00000
    157     -16.2607      1.00000
    158     -16.2563      1.00000
    159     -16.1040      1.00000
    160     -16.0896      1.00000
    161     -16.0336      1.00000
    162     -16.0158      1.00000
    163     -16.0101      1.00000
    164     -15.9983      1.00000
    165     -15.9829      1.00000
    166     -15.9826      1.00000
    167     -15.9729      1.00000
    168     -15.9659      1.00000
    169     -15.9524      1.00000
    170     -15.9404      1.00000
    171     -15.9275      1.00000
    172     -15.9168      1.00000
    173     -15.9129      1.00000
    174     -15.8994      1.00000
    175     -15.8951      1.00000
    176     -15.8941      1.00000
    177     -15.8884      1.00000
    178     -15.8655      1.00000
    179     -15.8539      1.00000
    180     -15.8368      1.00000
    181     -15.8103      1.00000
    182     -15.7619      1.00000
    183     -15.7565      1.00000
    184     -15.7302      1.00000
    185     -15.6933      1.00000
    186     -15.6920      1.00000
    187     -15.6822      1.00000
    188     -15.6669      1.00000
    189     -15.6384      1.00000
    190     -15.6307      1.00000
    191     -15.6294      1.00000
    192     -15.6032      1.00000
    193     -15.6012      1.00000
    194     -15.5966      1.00000
    195     -15.5737      1.00000
    196     -15.5672      1.00000
    197     -15.5534      1.00000
    198     -15.5505      1.00000
    199     -15.5435      1.00000
    200     -15.5374      1.00000
    201     -15.5281      1.00000
    202     -15.5066      1.00000
    203     -15.4989      1.00000
    204     -15.4908      1.00000
    205     -15.4871      1.00000
    206     -15.4355      1.00000
    207     -15.4118      1.00000
    208     -15.4051      1.00000
    209     -15.3895      1.00000
    210     -15.3848      1.00000
    211     -15.1448      1.00000
    212     -15.0452      1.00000
    213      -3.0764      1.00000
    214      -3.0606      1.00000
    215      -3.0464      1.00000
    216      -3.0391      1.00000
    217      -3.0318      1.00000
    218      -3.0199      1.00000
    219      -2.9960      1.00000
    220      -2.9942      1.00000
    221      -2.9812      1.00000
    222      -2.9676      1.00000
    223      -2.9552      1.00000
    224      -2.9471      1.00000
    225      -2.9429      1.00000
    226      -2.9280      1.00000
    227      -2.9262      1.00000
    228      -2.9234      1.00000
    229      -2.8809      1.00000
    230      -2.8583      1.00000
    231      -2.8427      1.00000
    232      -2.8364      1.00000
    233      -2.7319      1.00000
    234      -2.7140      1.00000
    235      -2.6432      1.00000
    236      -2.6055      1.00000
    237      -2.5339      1.00000
    238      -2.4872      1.00000
    239      -2.4438      1.00000
    240      -2.4042      1.00000
    241      -2.3679      1.00000
    242      -2.3033      1.00000
    243      -2.2621      1.00000
    244      -2.2523      1.00000
    245      -2.2040      1.00000
    246      -2.0965      1.00000
    247      -2.0722      1.00000
    248      -2.0503      1.00000
    249      -2.0299      1.00000
    250      -2.0296      1.00000
    251      -1.9956      1.00000
    252      -1.9644      1.00000
    253      -1.9571      1.00000
    254      -1.9526      1.00000
    255      -1.9431      1.00000
    256      -1.9349      1.00000
    257      -1.9328      1.00000
    258      -1.9242      1.00000
    259      -1.9110      1.00000
    260      -1.9076      1.00000
    261      -1.8894      1.00000
    262      -1.8828      1.00000
    263      -1.8757      1.00000
    264      -1.8733      1.00000
    265      -1.8501      1.00000
    266      -1.8330      1.00000
    267      -1.8099      1.00000
    268      -1.8081      1.00000
    269      -1.8064      1.00000
    270      -1.7562      1.00000
    271      -1.7290      1.00000
    272      -1.6818      1.00000
    273      -1.6615      1.00000
    274      -1.6568      1.00000
    275      -1.6185      1.00000
    276      -1.5252      1.00000
    277      -1.5173      1.00000
    278      -1.4869      1.00000
    279      -1.4832      1.00000
    280      -1.4673      1.00000
    281      -1.4631      1.00000
    282      -1.4269      1.00000
    283      -1.4165      1.00000
    284      -1.3962      1.00000
    285      -1.3578      1.00000
    286      -1.3547      1.00000
    287      -1.3196      1.00000
    288      -1.3073      1.00000
    289      -1.2981      1.00000
    290      -1.2801      1.00000
    291      -1.2771      1.00000
    292      -1.2526      1.00000
    293      -1.2435      1.00000
    294      -1.2212      1.00000
    295      -1.2159      1.00000
    296      -1.2133      1.00000
    297      -1.1962      1.00000
    298      -1.1744      1.00000
    299      -1.1675      1.00000
    300      -1.1503      1.00000
    301      -1.1446      1.00000
    302      -1.1335      1.00000
    303      -1.1292      1.00000
    304      -1.1209      1.00000
    305      -1.1190      1.00000
    306      -1.0965      1.00000
    307      -1.0945      1.00000
    308      -1.0905      1.00000
    309      -1.0881      1.00000
    310      -1.0540      1.00000
    311      -1.0535      1.00000
    312      -1.0474      1.00000
    313      -1.0351      1.00000
    314      -1.0313      1.00000
    315      -1.0073      1.00000
    316      -1.0045      1.00000
    317      -0.9994      1.00000
    318      -0.9621      1.00000
    319      -0.9287      1.00000
    320      -0.8627      1.00000
    321      -0.8387      1.00000
    322      -0.8311      1.00000
    323      -0.8294      1.00000
    324      -0.7404      1.00000
    325      -0.7295      1.00000
    326      -0.7251      1.00000
    327      -0.5153      1.00000
    328      -0.5055      1.00000
    329      -0.4859      1.00000
    330      -0.3808      1.00000
    331      -0.2973      1.00000
    332      -0.2502      1.00000
    333      -0.2497      1.00000
    334      -0.2243      1.00000
    335      -0.1870      1.00000
    336      -0.1737      1.00000
    337      -0.1488      1.00000
    338      -0.1483      1.00000
    339      -0.1341      1.00000
    340      -0.1308      1.00000
    341      -0.1299      1.00000
    342      -0.1240      1.00000
    343      -0.1226      1.00000
    344      -0.1063      1.00000
    345      -0.0989      1.00000
    346      -0.0352      1.00000
    347      -0.0017      1.00000
    348       0.0057      1.00000
    349       0.0446      1.00000
    350       0.1147      1.00000
    351       0.2136      1.00000
    352       0.3084      1.00000
    353       0.3282      1.00000
    354       0.3699      1.00000
    355       0.3780      1.00000
    356       0.3908      1.00000
    357       0.4107      1.00000
    358       0.4173      1.00000
    359       0.4495      1.00000
    360       0.4551      1.00000
    361       0.4556      1.00000
    362       0.4651      1.00000
    363       0.4841      1.00000
    364       0.5115      1.00000
    365       0.5282      1.00000
    366       0.5374      1.00000
    367       0.5469      1.00000
    368       0.5694      1.00000
    369       0.6049      1.00000
    370       0.6402      1.00000
    371       0.6519      1.00000
    372       0.6823      1.00000
    373       0.6945      1.00000
    374       0.7432      1.00000
    375       0.7472      1.00000
    376       0.7852      1.00000
    377       0.8627      1.00000
    378       0.8665      1.00000
    379       0.9685      1.00000
    380       1.0107      1.00000
    381       1.0730      1.00000
    382       1.0875      1.00000
    383       1.0967      1.00000
    384       1.1129      1.00000
    385       1.1579      1.00000
    386       1.1754      1.00000
    387       1.1767      1.00000
    388       1.2160      1.00000
    389       1.2427      1.00000
    390       1.2514      1.00000
    391       1.2558      1.00000
    392       1.2600      1.00000
    393       1.2731      1.00000
    394       1.2804      1.00000
    395       1.2821      1.00000
    396       1.3032      1.00000
    397       1.3067      1.00000
    398       1.3232      1.00000
    399       1.3458      1.00000
    400       1.3681      1.00000
    401       1.3751      1.00000
    402       1.3772      1.00000
    403       1.4066      1.00000
    404       1.4190      1.00000
    405       1.4277      1.00000
    406       1.4433      1.00000
    407       1.4539      1.00000
    408       1.4551      1.00000
    409       1.4981      1.00000
    410       1.5232      1.00000
    411       1.5624      1.00000
    412       1.6360      1.00000
    413       1.6556      1.00000
    414       1.6713      1.00000
    415       1.7573      1.00000
    416       1.8397      1.00000
    417       1.8652      1.00000
    418       1.8657      1.00000
    419       1.8924      1.00000
    420       1.9085      1.00000
    421       1.9122      1.00000
    422       1.9465      1.00000
    423       2.0004      1.00000
    424       2.0125      1.00000
    425       2.0303      1.00000
    426       2.0314      1.00000
    427       2.0400      1.00000
    428       2.0447      1.00000
    429       5.9131      0.00000
    430       6.2811      0.00000
    431       6.3509      0.00000
    432       6.7141      0.00000
    433       6.8170      0.00000
    434       6.8423      0.00000
    435       6.8465      0.00000
    436       6.8893      0.00000
    437       6.9023      0.00000
    438       6.9093      0.00000
    439       6.9112      0.00000
    440       6.9254      0.00000
    441       7.0056      0.00000
    442       7.0076      0.00000
    443       7.0297      0.00000
    444       7.0345      0.00000
    445       7.0375      0.00000
    446       7.0487      0.00000
    447       7.0735      0.00000
    448       7.0901      0.00000
    449       7.1119      0.00000
    450       7.1194      0.00000
    451       7.1210      0.00000
    452       7.1320      0.00000
    453       7.1427      0.00000
    454       7.1556      0.00000
    455       7.1931      0.00000
    456       7.2075      0.00000
    457       7.2100      0.00000
    458       7.2197      0.00000
    459       7.2207      0.00000
    460       7.2561      0.00000
    461       7.2588      0.00000
    462       7.2716      0.00000
    463       7.2944      0.00000
    464       7.3195      0.00000
    465       7.3395      0.00000
    466       7.3411      0.00000
    467       7.3505      0.00000
    468       7.3816      0.00000
    469       7.3876      0.00000
    470       7.4281      0.00000
    471       7.4404      0.00000
    472       7.4429      0.00000
    473       7.4560      0.00000
    474       7.4585      0.00000
    475       7.4610      0.00000
    476       7.4666      0.00000
    477       7.4698      0.00000
    478       7.4821      0.00000
    479       7.4890      0.00000
    480       7.4947      0.00000
    481       7.5162      0.00000
    482       7.5294      0.00000
    483       7.5300      0.00000
    484       7.5361      0.00000
    485       7.5499      0.00000
    486       7.5667      0.00000
    487       7.6168      0.00000
    488       7.6271      0.00000
    489       7.6688      0.00000
    490       7.6778      0.00000
    491       7.7120      0.00000
    492       7.7271      0.00000
    493       7.7661      0.00000
    494       7.7670      0.00000
    495       7.7857      0.00000
    496       7.8092      0.00000
    497       7.8393      0.00000
    498       7.8708      0.00000
    499       7.8738      0.00000
    500       7.9056      0.00000
    501       7.9122      0.00000
    502       7.9445      0.00000
    503       7.9649      0.00000
    504       7.9800      0.00000
    505       7.9850      0.00000
    506       8.0433      0.00000
    507       8.0602      0.00000
    508       8.1507      0.00000
    509       8.1831      0.00000
    510       8.1862      0.00000
    511       8.2453      0.00000
    512       8.2578      0.00000
    513       8.3088      0.00000
    514       8.3511      0.00000
    515       8.3528      0.00000
    516       8.3606      0.00000
    517       8.3966      0.00000
    518       8.4002      0.00000
    519       8.4017      0.00000
    520       8.4087      0.00000
    521       8.4135      0.00000
    522       8.4351      0.00000
    523       8.4659      0.00000
    524       8.4888      0.00000
    525       8.4981      0.00000
    526       8.5273      0.00000
    527       8.5390      0.00000
    528       8.6084      0.00000
    529       8.6386      0.00000
    530       8.6404      0.00000
    531       8.6894      0.00000
    532       8.7378      0.00000
    533       8.7679      0.00000
    534       8.7730      0.00000
    535       8.8403      0.00000
    536       8.9121      0.00000
    537       9.0736      0.00000
    538       9.0835      0.00000
    539       9.0999      0.00000
    540       9.1352      0.00000
    541       9.1405      0.00000
    542       9.2085      0.00000
    543       9.2097      0.00000
    544       9.2522      0.00000
    545       9.2557      0.00000
    546       9.5828      0.00000
    547       9.6404      0.00000
    548       9.6865      0.00000
    549       9.7396      0.00000
    550       9.7474      0.00000
    551       9.7560      0.00000
    552       9.7661      0.00000
    553       9.8009      0.00000
    554       9.8220      0.00000
    555       9.8408      0.00000
    556       9.8410      0.00000
    557       9.8543      0.00000
    558       9.8915      0.00000
    559       9.9399      0.00000
    560       9.9836      0.00000
    561       9.9877      0.00000
    562      10.0321      0.00000
    563      10.0326      0.00000
    564      10.0481      0.00000
    565      10.0566      0.00000
    566      10.0807      0.00000
    567      10.1091      0.00000
    568      10.1504      0.00000
 Fermi energy:         2.3988004089

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5477      1.00000
      2     -58.5469      1.00000
      3     -58.5355      1.00000
      4     -58.5121      1.00000
      5     -58.5070      1.00000
      6     -58.5051      1.00000
      7     -58.4986      1.00000
      8     -58.4945      1.00000
      9     -58.4922      1.00000
     10     -58.4870      1.00000
     11     -58.4852      1.00000
     12     -58.4840      1.00000
     13     -58.4818      1.00000
     14     -58.4799      1.00000
     15     -58.4774      1.00000
     16     -58.4747      1.00000
     17     -58.4728      1.00000
     18     -58.4714      1.00000
     19     -58.4676      1.00000
     20     -58.4662      1.00000
     21     -58.4648      1.00000
     22     -58.4585      1.00000
     23     -58.4554      1.00000
     24     -58.4553      1.00000
     25     -58.4502      1.00000
     26     -58.4487      1.00000
     27     -58.4480      1.00000
     28     -58.4468      1.00000
     29     -58.4353      1.00000
     30     -58.4346      1.00000
     31     -58.2599      1.00000
     32     -58.2044      1.00000
     33     -58.2032      1.00000
     34     -58.0939      1.00000
     35     -58.0933      1.00000
     36     -33.3424      1.00000
     37     -33.3304      1.00000
     38     -33.3294      1.00000
     39     -33.3286      1.00000
     40     -33.3180      1.00000
     41     -33.3156      1.00000
     42     -33.3112      1.00000
     43     -33.2920      1.00000
     44     -33.2870      1.00000
     45     -33.2720      1.00000
     46     -33.2664      1.00000
     47     -33.2662      1.00000
     48     -33.2632      1.00000
     49     -33.2474      1.00000
     50     -33.2455      1.00000
     51     -33.2420      1.00000
     52     -33.2390      1.00000
     53     -33.2380      1.00000
     54     -33.2191      1.00000
     55     -33.2169      1.00000
     56     -33.2088      1.00000
     57     -33.2015      1.00000
     58     -33.1986      1.00000
     59     -33.1971      1.00000
     60     -33.1893      1.00000
     61     -33.1820      1.00000
     62     -33.1795      1.00000
     63     -33.1655      1.00000
     64     -33.1495      1.00000
     65     -33.1401      1.00000
     66     -33.1391      1.00000
     67     -33.1374      1.00000
     68     -33.1330      1.00000
     69     -33.1319      1.00000
     70     -33.1279      1.00000
     71     -33.1194      1.00000
     72     -33.1154      1.00000
     73     -33.1132      1.00000
     74     -33.1110      1.00000
     75     -33.1108      1.00000
     76     -33.1104      1.00000
     77     -33.1081      1.00000
     78     -33.1062      1.00000
     79     -33.0971      1.00000
     80     -33.0964      1.00000
     81     -33.0957      1.00000
     82     -33.0930      1.00000
     83     -33.0926      1.00000
     84     -33.0916      1.00000
     85     -33.0880      1.00000
     86     -33.0857      1.00000
     87     -33.0761      1.00000
     88     -33.0757      1.00000
     89     -33.0596      1.00000
     90     -33.0551      1.00000
     91     -33.0536      1.00000
     92     -33.0488      1.00000
     93     -33.0485      1.00000
     94     -33.0376      1.00000
     95     -33.0374      1.00000
     96     -33.0360      1.00000
     97     -33.0320      1.00000
     98     -33.0243      1.00000
     99     -33.0220      1.00000
    100     -33.0170      1.00000
    101     -33.0107      1.00000
    102     -33.0081      1.00000
    103     -32.9963      1.00000
    104     -32.9936      1.00000
    105     -32.9926      1.00000
    106     -32.9916      1.00000
    107     -32.9880      1.00000
    108     -32.9804      1.00000
    109     -32.9774      1.00000
    110     -32.9769      1.00000
    111     -32.9745      1.00000
    112     -32.9710      1.00000
    113     -32.9660      1.00000
    114     -32.9635      1.00000
    115     -32.9595      1.00000
    116     -32.9579      1.00000
    117     -32.9578      1.00000
    118     -32.9558      1.00000
    119     -32.9469      1.00000
    120     -32.9409      1.00000
    121     -32.9360      1.00000
    122     -32.9300      1.00000
    123     -32.9205      1.00000
    124     -32.9157      1.00000
    125     -32.9156      1.00000
    126     -32.9128      1.00000
    127     -32.9093      1.00000
    128     -32.9069      1.00000
    129     -32.9023      1.00000
    130     -32.8369      1.00000
    131     -32.8107      1.00000
    132     -32.8022      1.00000
    133     -32.7691      1.00000
    134     -32.7582      1.00000
    135     -32.7196      1.00000
    136     -32.7020      1.00000
    137     -32.6589      1.00000
    138     -32.6566      1.00000
    139     -32.6445      1.00000
    140     -32.6338      1.00000
    141     -17.2056      1.00000
    142     -16.8355      1.00000
    143     -16.8259      1.00000
    144     -16.8040      1.00000
    145     -16.7478      1.00000
    146     -16.6206      1.00000
    147     -16.5864      1.00000
    148     -16.5859      1.00000
    149     -16.5467      1.00000
    150     -16.5251      1.00000
    151     -16.4551      1.00000
    152     -16.3040      1.00000
    153     -16.3037      1.00000
    154     -16.2484      1.00000
    155     -16.1752      1.00000
    156     -16.0968      1.00000
    157     -16.0063      1.00000
    158     -16.0057      1.00000
    159     -15.9951      1.00000
    160     -15.9770      1.00000
    161     -15.9753      1.00000
    162     -15.9639      1.00000
    163     -15.9565      1.00000
    164     -15.9547      1.00000
    165     -15.9451      1.00000
    166     -15.9289      1.00000
    167     -15.9237      1.00000
    168     -15.9193      1.00000
    169     -15.9072      1.00000
    170     -15.9039      1.00000
    171     -15.8949      1.00000
    172     -15.8894      1.00000
    173     -15.8797      1.00000
    174     -15.8788      1.00000
    175     -15.8650      1.00000
    176     -15.8224      1.00000
    177     -15.8056      1.00000
    178     -15.7453      1.00000
    179     -15.7424      1.00000
    180     -15.7146      1.00000
    181     -15.6949      1.00000
    182     -15.6840      1.00000
    183     -15.6708      1.00000
    184     -15.6600      1.00000
    185     -15.6246      1.00000
    186     -15.6229      1.00000
    187     -15.6042      1.00000
    188     -15.5970      1.00000
    189     -15.5946      1.00000
    190     -15.5792      1.00000
    191     -15.5632      1.00000
    192     -15.5550      1.00000
    193     -15.5517      1.00000
    194     -15.5399      1.00000
    195     -15.5355      1.00000
    196     -15.5249      1.00000
    197     -15.5074      1.00000
    198     -15.4965      1.00000
    199     -15.4926      1.00000
    200     -15.4748      1.00000
    201     -15.4647      1.00000
    202     -15.4236      1.00000
    203     -15.4103      1.00000
    204     -15.3866      1.00000
    205     -15.3782      1.00000
    206     -15.3726      1.00000
    207     -15.0339      1.00000
    208     -15.0154      1.00000
    209     -14.8048      1.00000
    210     -14.6242      1.00000
    211     -14.6095      1.00000
    212     -14.4808      1.00000
    213      -3.0526      1.00000
    214      -3.0428      1.00000
    215      -3.0278      1.00000
    216      -3.0266      1.00000
    217      -3.0264      1.00000
    218      -3.0095      1.00000
    219      -2.9845      1.00000
    220      -2.9739      1.00000
    221      -2.9729      1.00000
    222      -2.9499      1.00000
    223      -2.9436      1.00000
    224      -2.9336      1.00000
    225      -2.9161      1.00000
    226      -2.9148      1.00000
    227      -2.8892      1.00000
    228      -2.8664      1.00000
    229      -2.8339      1.00000
    230      -2.8233      1.00000
    231      -2.8101      1.00000
    232      -2.7092      1.00000
    233      -2.7075      1.00000
    234      -2.5691      1.00000
    235      -2.5529      1.00000
    236      -2.4339      1.00000
    237      -2.3869      1.00000
    238      -2.3832      1.00000
    239      -2.3828      1.00000
    240      -2.3764      1.00000
    241      -2.2848      1.00000
    242      -2.2254      1.00000
    243      -2.2234      1.00000
    244      -2.2209      1.00000
    245      -2.0889      1.00000
    246      -2.0311      1.00000
    247      -1.9882      1.00000
    248      -1.9508      1.00000
    249      -1.9506      1.00000
    250      -1.9438      1.00000
    251      -1.9376      1.00000
    252      -1.9291      1.00000
    253      -1.9244      1.00000
    254      -1.9193      1.00000
    255      -1.9121      1.00000
    256      -1.9066      1.00000
    257      -1.9023      1.00000
    258      -1.8790      1.00000
    259      -1.8782      1.00000
    260      -1.8473      1.00000
    261      -1.8154      1.00000
    262      -1.8147      1.00000
    263      -1.8132      1.00000
    264      -1.7965      1.00000
    265      -1.7668      1.00000
    266      -1.7574      1.00000
    267      -1.7322      1.00000
    268      -1.6910      1.00000
    269      -1.6585      1.00000
    270      -1.6501      1.00000
    271      -1.6346      1.00000
    272      -1.6293      1.00000
    273      -1.6226      1.00000
    274      -1.5061      1.00000
    275      -1.4495      1.00000
    276      -1.4333      1.00000
    277      -1.3985      1.00000
    278      -1.3770      1.00000
    279      -1.3678      1.00000
    280      -1.3531      1.00000
    281      -1.3261      1.00000
    282      -1.3121      1.00000
    283      -1.2873      1.00000
    284      -1.2850      1.00000
    285      -1.2736      1.00000
    286      -1.2693      1.00000
    287      -1.2518      1.00000
    288      -1.2511      1.00000
    289      -1.2259      1.00000
    290      -1.2212      1.00000
    291      -1.2200      1.00000
    292      -1.2142      1.00000
    293      -1.1948      1.00000
    294      -1.1743      1.00000
    295      -1.1695      1.00000
    296      -1.1459      1.00000
    297      -1.1405      1.00000
    298      -1.1379      1.00000
    299      -1.1187      1.00000
    300      -1.1179      1.00000
    301      -1.0870      1.00000
    302      -1.0815      1.00000
    303      -1.0803      1.00000
    304      -1.0663      1.00000
    305      -1.0426      1.00000
    306      -1.0406      1.00000
    307      -1.0357      1.00000
    308      -1.0272      1.00000
    309      -1.0159      1.00000
    310      -1.0073      1.00000
    311      -0.9971      1.00000
    312      -0.9876      1.00000
    313      -0.9321      1.00000
    314      -0.9109      1.00000
    315      -0.9091      1.00000
    316      -0.8849      1.00000
    317      -0.8679      1.00000
    318      -0.8220      1.00000
    319      -0.8201      1.00000
    320      -0.7641      1.00000
    321      -0.7372      1.00000
    322      -0.6910      1.00000
    323      -0.5869      1.00000
    324      -0.5761      1.00000
    325      -0.5572      1.00000
    326      -0.3532      1.00000
    327      -0.2660      1.00000
    328      -0.2436      1.00000
    329      -0.2410      1.00000
    330      -0.2201      1.00000
    331      -0.2137      1.00000
    332      -0.1825      1.00000
    333      -0.1642      1.00000
    334      -0.1383      1.00000
    335      -0.1296      1.00000
    336      -0.1257      1.00000
    337      -0.1253      1.00000
    338      -0.1236      1.00000
    339      -0.1152      1.00000
    340      -0.0944      1.00000
    341      -0.0357      1.00000
    342      -0.0182      1.00000
    343       0.0196      1.00000
    344       0.0426      1.00000
    345       0.0953      1.00000
    346       0.1614      1.00000
    347       0.2075      1.00000
    348       0.3395      1.00000
    349       0.3830      1.00000
    350       0.3974      1.00000
    351       0.4261      1.00000
    352       0.4451      1.00000
    353       0.4477      1.00000
    354       0.4491      1.00000
    355       0.4559      1.00000
    356       0.4703      1.00000
    357       0.4839      1.00000
    358       0.4963      1.00000
    359       0.5387      1.00000
    360       0.5485      1.00000
    361       0.5545      1.00000
    362       0.5710      1.00000
    363       0.5884      1.00000
    364       0.6214      1.00000
    365       0.6674      1.00000
    366       0.6954      1.00000
    367       0.7154      1.00000
    368       0.7176      1.00000
    369       0.7897      1.00000
    370       0.7952      1.00000
    371       0.7976      1.00000
    372       0.8671      1.00000
    373       0.8693      1.00000
    374       0.9304      1.00000
    375       0.9722      1.00000
    376       1.0808      1.00000
    377       1.1013      1.00000
    378       1.1399      1.00000
    379       1.1719      1.00000
    380       1.1728      1.00000
    381       1.1792      1.00000
    382       1.2038      1.00000
    383       1.2337      1.00000
    384       1.2611      1.00000
    385       1.2618      1.00000
    386       1.2663      1.00000
    387       1.2727      1.00000
    388       1.2829      1.00000
    389       1.2989      1.00000
    390       1.3225      1.00000
    391       1.3228      1.00000
    392       1.3293      1.00000
    393       1.3303      1.00000
    394       1.3594      1.00000
    395       1.3754      1.00000
    396       1.3819      1.00000
    397       1.3887      1.00000
    398       1.4180      1.00000
    399       1.4547      1.00000
    400       1.4712      1.00000
    401       1.4775      1.00000
    402       1.5099      1.00000
    403       1.5472      1.00000
    404       1.5519      1.00000
    405       1.5814      1.00000
    406       1.5952      1.00000
    407       1.6280      1.00000
    408       1.6928      1.00000
    409       1.7016      1.00000
    410       1.7261      1.00000
    411       1.7767      1.00000
    412       1.8524      1.00000
    413       1.8675      1.00000
    414       1.9088      1.00000
    415       1.9117      1.00000
    416       1.9197      1.00000
    417       1.9981      1.00000
    418       2.0078      1.00000
    419       2.0129      1.00000
    420       2.0480      1.00000
    421       2.0943      1.00000
    422       2.0968      1.00000
    423       2.1228      1.00000
    424       2.1550      1.00000
    425       4.6895      0.00000
    426       4.7342      0.00000
    427       4.7608      0.00000
    428       4.7845      0.00000
    429       5.9122      0.00000
    430       6.2694      0.00000
    431       6.3723      0.00000
    432       6.7128      0.00000
    433       6.8117      0.00000
    434       6.8391      0.00000
    435       6.8521      0.00000
    436       6.8851      0.00000
    437       6.9037      0.00000
    438       6.9242      0.00000
    439       6.9244      0.00000
    440       6.9258      0.00000
    441       6.9989      0.00000
    442       7.0238      0.00000
    443       7.0285      0.00000
    444       7.0300      0.00000
    445       7.0422      0.00000
    446       7.0603      0.00000
    447       7.0800      0.00000
    448       7.0906      0.00000
    449       7.1187      0.00000
    450       7.1346      0.00000
    451       7.1352      0.00000
    452       7.1506      0.00000
    453       7.1549      0.00000
    454       7.1551      0.00000
    455       7.1936      0.00000
    456       7.2078      0.00000
    457       7.2217      0.00000
    458       7.2584      0.00000
    459       7.2616      0.00000
    460       7.2621      0.00000
    461       7.2733      0.00000
    462       7.2851      0.00000
    463       7.2897      0.00000
    464       7.3189      0.00000
    465       7.3396      0.00000
    466       7.3474      0.00000
    467       7.3477      0.00000
    468       7.3768      0.00000
    469       7.3925      0.00000
    470       7.4216      0.00000
    471       7.4435      0.00000
    472       7.4494      0.00000
    473       7.4599      0.00000
    474       7.4615      0.00000
    475       7.4678      0.00000
    476       7.4892      0.00000
    477       7.4960      0.00000
    478       7.5046      0.00000
    479       7.5071      0.00000
    480       7.5107      0.00000
    481       7.5165      0.00000
    482       7.5225      0.00000
    483       7.5400      0.00000
    484       7.5641      0.00000
    485       7.5685      0.00000
    486       7.6016      0.00000
    487       7.6616      0.00000
    488       7.6771      0.00000
    489       7.7055      0.00000
    490       7.7262      0.00000
    491       7.7652      0.00000
    492       7.7675      0.00000
    493       7.7685      0.00000
    494       7.7861      0.00000
    495       7.7884      0.00000
    496       7.8625      0.00000
    497       7.8791      0.00000
    498       7.8971      0.00000
    499       7.9052      0.00000
    500       7.9152      0.00000
    501       7.9184      0.00000
    502       7.9470      0.00000
    503       7.9959      0.00000
    504       8.0099      0.00000
    505       8.0546      0.00000
    506       8.0668      0.00000
    507       8.1546      0.00000
    508       8.1921      0.00000
    509       8.2060      0.00000
    510       8.2634      0.00000
    511       8.2669      0.00000
    512       8.3096      0.00000
    513       8.3275      0.00000
    514       8.3513      0.00000
    515       8.3574      0.00000
    516       8.3600      0.00000
    517       8.3982      0.00000
    518       8.4063      0.00000
    519       8.4096      0.00000
    520       8.4180      0.00000
    521       8.4198      0.00000
    522       8.4427      0.00000
    523       8.4677      0.00000
    524       8.4908      0.00000
    525       8.4990      0.00000
    526       8.5336      0.00000
    527       8.6116      0.00000
    528       8.6254      0.00000
    529       8.6658      0.00000
    530       8.6692      0.00000
    531       8.6925      0.00000
    532       8.7485      0.00000
    533       8.7752      0.00000
    534       8.7792      0.00000
    535       8.8488      0.00000
    536       8.9187      0.00000
    537       9.0727      0.00000
    538       9.0876      0.00000
    539       9.1129      0.00000
    540       9.1362      0.00000
    541       9.1407      0.00000
    542       9.2097      0.00000
    543       9.2212      0.00000
    544       9.2560      0.00000
    545       9.2864      0.00000
    546       9.5972      0.00000
    547       9.6401      0.00000
    548       9.7001      0.00000
    549       9.7505      0.00000
    550       9.7608      0.00000
    551       9.7663      0.00000
    552       9.7776      0.00000
    553       9.8155      0.00000
    554       9.8273      0.00000
    555       9.8435      0.00000
    556       9.8447      0.00000
    557       9.8539      0.00000
    558       9.8957      0.00000
    559       9.9572      0.00000
    560       9.9988      0.00000
    561      10.0085      0.00000
    562      10.0350      0.00000
    563      10.0432      0.00000
    564      10.0509      0.00000
    565      10.0619      0.00000
    566      10.0839      0.00000
    567      10.1115      0.00000
    568      10.1533      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
 -4.754 -19.265   0.013   0.012  -0.000  -0.016  -0.011   0.000
-19.265   7.221   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.170   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.003   0.013 -23.232   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.241   0.000  -0.000   7.610
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.008  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.755 -19.263   0.015   0.012  -0.000  -0.017  -0.012   0.000
-19.263   7.219   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.168   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.231   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.240   0.000  -0.000   7.609
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.012   0.002  -0.010   7.604  -0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000  -0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.007  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.013  -0.010   0.000
 -0.008  -0.011  -0.014   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.008  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.529  -0.003  -0.001   0.000  -0.038  -0.002   0.000  -0.003   0.193  -0.202   0.000  -0.150   0.002  -0.118   0.123
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.429   0.070   0.001   0.146  -0.001   0.269  -0.040
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.192   0.000   0.001  -0.035   0.035  -0.001   0.275  -0.000   0.023  -0.019
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.002   0.001  -0.001   0.320  -0.001  -0.000  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.002   2.832  -0.006   0.005   0.193   0.017  -1.678   0.004  -0.003
  0.015   0.193  -0.069  -0.005   0.000  -0.429  -0.035   0.001  -0.006   3.900  -0.242  -0.003  -0.521   0.004  -2.422   0.138
 -0.008  -0.202   0.014   0.013  -0.000   0.070   0.035  -0.001   0.005  -0.242   8.556   0.005   0.233  -0.003   0.136  -5.551
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.001   0.320   0.193  -0.003   0.005   3.297   0.004  -0.120   0.002  -0.003
 -0.021  -0.150   0.031   0.056  -0.000   0.146   0.275  -0.001   0.017  -0.521   0.233   0.004   9.944  -0.012   0.330  -0.139
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.000  -1.678   0.004  -0.003  -0.120  -0.012   0.997  -0.002   0.002
 -0.013  -0.118   0.061   0.003  -0.000   0.269   0.023  -0.001   0.004  -2.422   0.136   0.002   0.330  -0.002   1.526  -0.084
  0.007   0.123  -0.012  -0.012   0.000  -0.040  -0.019   0.001  -0.003   0.138  -5.551  -0.003  -0.139   0.002  -0.084   3.647
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.212  -0.121   0.002  -0.003  -2.093  -0.003   0.076  -0.001   0.002
  0.019   0.083  -0.026  -0.050   0.000  -0.092  -0.194   0.000  -0.012   0.330  -0.139  -0.003  -6.547   0.008  -0.218   0.088
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.009
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.009   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.656  10.195
    2        2.226   6.313   1.656  10.195
    3        2.234   6.325   1.649  10.208
    4        2.229   6.319   1.617  10.165
    5        2.229   6.319   1.617  10.165
    6        2.234   6.325   1.649  10.208
    7        2.229   6.319   1.617  10.165
    8        2.229   6.319   1.617  10.165
    9        2.239   6.330   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.238   6.341   1.648  10.227
   12        2.230   6.319   1.620  10.168
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.168
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.626  10.175
   19        2.230   6.319   1.626  10.175
   20        2.231   6.321   1.619  10.171
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.626  10.175
   25        2.230   6.319   1.626  10.176
   26        2.231   6.322   1.619  10.171
   27        2.235   6.324   1.633  10.192
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.168
   30        2.233   6.322   1.629  10.183
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.324   1.633  10.192
   34        2.229   6.319   1.619  10.168
   35        2.229   6.319   1.619  10.168
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.550   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.550   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.067
   46        1.597   3.471   0.000   5.067
   47        1.575   3.548   0.000   5.123
   48        1.576   3.541   0.000   5.117
   49        1.576   3.540   0.000   5.116
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.893
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.134
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.557   0.000   5.134
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.141
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.552   0.000   5.128
   77        1.576   3.550   0.000   5.126
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.576   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.576   3.554   0.000   5.131
   89        1.576   3.554   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.553   0.000   5.129
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.544   0.000   5.121
  100        1.578   3.544   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.649  57.032 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.057   0.000   0.060
   46        0.003   0.057   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000  -0.000
--------------------------------------------------
tot          0.058   3.385  -0.235   3.208
 
    CHARGE:  cpu time    0.1339: real time    0.1344
    FORLOC:  cpu time    0.0332: real time    0.0332
    FORHF :  cpu time  117.6937: real time  119.3714
    FORNL :  cpu time    0.8890: real time    0.8893
    STRESS:  cpu time    2.5394: real time    2.5588
    FORCOR:  cpu time    0.3480: real time    1.7563
    FORHAR:  cpu time    0.0627: real time    0.0629
    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  -21673.28422-21535.50267-14637.64142    -3.45515     0.58872     2.27980
  Hartree  7186.01282  7205.53602 11741.17983    -1.95415     0.33685     1.26010
  E(xc)   -3309.33194 -3309.54958 -3308.25760    -0.00213     0.00068     0.00263
  Local     164.75328    45.28748-11317.21502     5.24707    -0.92451    -3.53344
  n-local -1025.35342 -1019.58087 -1022.39053     0.02172     0.00399    -0.04406
  augment  2313.49462  2309.71038  2305.12215    -0.00502     0.00509     0.01962
  Kinetic 15846.87926 15812.32944 15744.70406     0.17585     0.00521     0.04557
  Fock    -2678.08901 -2678.80180 -2680.22242     0.02137    -0.03182    -0.04091
  -------------------------------------------------------------------------------------
  Total      -5.67538    -1.32837    -5.47772     0.04957    -0.01580    -0.01069
  in kB      -7.40574    -1.73338    -7.14781     0.06468    -0.02062    -0.01395
  external pressure =       -5.43 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
 -----------------------------------------------------------------------------------------------
   0.381E+00 0.107E+03 -.364E+02   -.385E+00 -.107E+03 0.367E+02   0.889E-02 -.121E+01 -.405E+00   0.824E-03 0.180E-01 0.397E-02
   -.599E+00 -.107E+03 -.363E+02   0.605E+00 0.107E+03 0.367E+02   -.109E-01 0.121E+01 -.405E+00   0.529E-03 -.192E-01 0.388E-02
   0.134E+03 0.376E+00 -.239E+02   -.133E+03 -.374E+00 0.236E+02   0.350E+00 0.222E-01 -.361E+00   0.210E-01 0.545E-02 -.223E-01
   0.232E+02 0.495E+02 0.914E+00   -.233E+02 -.494E+02 -.936E+00   -.826E-01 0.198E+00 0.907E-01   0.235E-02 0.129E-02 -.676E-02
   0.232E+02 -.493E+02 0.607E+00   -.233E+02 0.492E+02 -.615E+00   -.953E-01 -.181E+00 0.816E-01   0.222E-02 0.807E-02 -.837E-02
   -.134E+03 -.227E+00 -.238E+02   0.133E+03 0.222E+00 0.235E+02   -.353E+00 -.129E-01 -.359E+00   -.226E-01 0.494E-03 -.228E-01
   -.232E+02 0.492E+02 0.687E+00   0.233E+02 -.491E+02 -.691E+00   0.954E-01 0.179E+00 0.818E-01   -.932E-03 -.890E-02 -.848E-02
   -.231E+02 -.494E+02 0.103E+01   0.232E+02 0.493E+02 -.105E+01   0.827E-01 -.186E+00 0.887E-01   -.109E-02 -.483E-02 -.734E-02
   -.709E+00 -.201E+03 -.968E+02   0.684E+00 0.201E+03 0.983E+02   -.260E-01 -.905E+00 0.249E+01   0.516E-03 0.154E-01 0.282E-01
   0.562E+00 0.201E+03 -.969E+02   -.543E+00 -.201E+03 0.985E+02   0.176E-01 0.907E+00 0.248E+01   -.171E-03 -.167E-01 0.292E-01
   -.135E+00 -.105E+00 -.113E+02   0.130E+00 0.109E+00 0.120E+02   -.197E-02 -.169E-02 0.316E+00   0.306E-02 -.290E-03 -.747E-02
   0.474E+02 -.465E+02 -.504E+02   -.476E+02 0.463E+02 0.501E+02   -.221E+00 -.125E+00 -.392E+00   0.145E-01 -.402E-02 -.403E-02
   0.481E+02 0.454E+02 -.507E+02   -.483E+02 -.452E+02 0.503E+02   -.101E+00 0.549E-01 -.386E+00   0.702E-02 0.864E-02 -.482E-02
   0.137E+02 -.627E+00 -.174E+02   -.137E+02 0.616E+00 0.173E+02   -.812E-01 -.122E-01 -.120E+00   0.113E-01 0.109E-02 0.182E-02
   -.481E+02 -.455E+02 -.506E+02   0.483E+02 0.453E+02 0.503E+02   0.852E-01 -.570E-01 -.387E+00   -.566E-02 -.824E-02 -.348E-02
   -.474E+02 0.465E+02 -.504E+02   0.477E+02 -.464E+02 0.501E+02   0.208E+00 0.125E+00 -.391E+00   -.109E-01 0.273E-02 -.497E-02
   -.141E+02 0.331E+00 -.172E+02   0.141E+02 -.311E+00 0.172E+02   0.722E-01 0.921E-02 -.119E+00   -.148E-01 -.112E-02 0.633E-03
   0.306E+02 -.500E+02 0.757E+01   -.311E+02 0.496E+02 -.711E+01   -.508E+00 -.361E+00 0.236E+00   0.857E-02 0.132E-02 -.470E-03
   0.300E+02 0.502E+02 0.780E+01   -.304E+02 -.497E+02 -.732E+01   -.499E+00 0.376E+00 0.237E+00   0.660E-02 -.461E-02 -.232E-02
   0.665E+01 -.160E+00 0.106E+02   -.674E+01 0.163E+00 -.106E+02   -.120E+00 0.164E-01 0.513E-01   0.418E-02 -.464E-02 0.121E-01
   0.328E+00 -.207E+02 0.538E+01   -.318E+00 0.205E+02 -.522E+01   -.236E-01 -.210E+00 0.103E+00   0.439E-02 0.479E-02 0.595E-02
   -.234E+00 0.207E+02 0.536E+01   0.230E+00 -.205E+02 -.520E+01   0.142E-01 0.193E+00 0.990E-01   -.331E-02 0.334E-03 0.723E-02
   0.692E+00 -.353E+00 0.651E+01   -.696E+00 0.357E+00 -.648E+01   0.547E-01 -.238E-01 0.876E-01   -.343E-02 0.286E-02 0.119E-02
   -.300E+02 -.500E+02 0.782E+01   0.305E+02 0.496E+02 -.733E+01   0.500E+00 -.367E+00 0.240E+00   -.492E-02 0.264E-02 -.383E-02
   -.306E+02 0.501E+02 0.750E+01   0.311E+02 -.497E+02 -.704E+01   0.508E+00 0.362E+00 0.234E+00   -.833E-02 0.145E-03 0.663E-04
   -.676E+01 0.100E+00 0.102E+02   0.687E+01 -.939E-01 -.103E+02   0.126E+00 -.381E-03 0.372E-01   -.599E-02 0.315E-03 0.147E-01
   0.149E+03 0.797E-01 0.220E+03   -.148E+03 -.846E-01 -.219E+03   0.678E+00 0.157E-01 0.113E+01   -.834E-02 -.848E-03 -.278E-01
   0.368E+02 0.604E+02 0.269E+02   -.369E+02 -.604E+02 -.271E+02   -.646E-01 -.588E-01 -.231E+00   0.155E-01 -.137E-02 0.161E-01
   0.369E+02 -.606E+02 0.272E+02   -.370E+02 0.606E+02 -.273E+02   -.538E-01 0.435E-01 -.228E+00   0.127E-01 0.322E-02 0.166E-01
   0.182E-01 0.216E+00 0.507E+02   -.195E-01 -.220E+00 -.502E+02   -.681E-03 0.300E-02 0.707E+00   0.833E-03 0.625E-03 -.659E-02
   -.240E-01 0.220E+02 0.171E+02   0.222E-01 -.220E+02 -.171E+02   -.820E-02 0.103E-01 0.329E-01   0.337E-02 0.785E-02 -.517E-02
   0.428E+00 -.218E+02 0.171E+02   -.427E+00 0.218E+02 -.171E+02   0.799E-02 -.117E-01 0.410E-01   -.472E-02 -.878E-02 -.797E-02
   -.149E+03 0.103E+00 0.220E+03   0.148E+03 -.104E+00 -.219E+03   -.678E+00 -.138E-01 0.113E+01   0.857E-02 0.186E-02 -.262E-01
   -.371E+02 0.606E+02 0.272E+02   0.371E+02 -.606E+02 -.274E+02   0.543E-01 -.445E-01 -.227E+00   -.123E-01 -.238E-02 0.164E-01
   -.369E+02 -.605E+02 0.267E+02   0.370E+02 0.605E+02 -.269E+02   0.648E-01 0.612E-01 -.236E+00   -.150E-01 -.250E-02 0.177E-01
   -.545E-01 -.262E-01 -.112E+03   0.587E-01 0.339E-01 0.112E+03   -.378E-02 -.695E-02 -.759E+00   0.544E-03 0.126E-02 0.336E-01
   0.948E+00 0.362E+02 0.770E+02   -.104E+01 -.356E+02 -.837E+02   0.856E-01 -.527E+00 0.591E+01   0.409E-04 0.593E-02 0.618E-02
   -.111E+01 -.363E+02 0.771E+02   0.122E+01 0.356E+02 -.839E+02   -.950E-01 0.523E+00 0.591E+01   -.243E-03 -.757E-02 0.559E-02
   0.358E+02 0.795E+00 0.841E+02   -.351E+02 -.880E+00 -.925E+02   -.611E+00 0.680E-01 0.727E+01   0.151E-01 0.317E-02 -.762E-02
   0.430E+01 0.167E+02 0.858E+02   -.358E+01 -.166E+02 -.927E+02   -.632E+00 -.592E-01 0.606E+01   -.952E-04 -.298E-03 -.103E-02
   0.429E+01 -.155E+02 0.860E+02   -.355E+01 0.153E+02 -.929E+02   -.641E+00 0.164E+00 0.605E+01   0.481E-03 0.198E-02 -.320E-02
   -.359E+02 -.676E+00 0.841E+02   0.352E+02 0.752E+00 -.925E+02   0.603E+00 -.621E-01 0.727E+01   -.153E-01 -.848E-03 -.805E-02
   -.433E+01 0.155E+02 0.859E+02   0.360E+01 -.153E+02 -.928E+02   0.638E+00 -.161E+00 0.605E+01   -.950E-03 -.248E-02 -.335E-02
   -.431E+01 -.166E+02 0.858E+02   0.358E+01 0.165E+02 -.928E+02   0.631E+00 0.688E-01 0.606E+01   0.372E-03 -.212E-02 -.230E-02
   0.194E+00 -.310E+03 -.213E+03   -.254E+00 0.327E+03 0.229E+03   0.536E-01 -.155E+02 -.140E+02   -.252E-02 -.473E-02 -.191E-02
   -.279E+00 0.310E+03 -.213E+03   0.338E+00 -.327E+03 0.229E+03   -.537E-01 0.155E+02 -.140E+02   0.378E-02 0.571E-02 -.212E-02
   -.409E-01 0.304E-01 -.119E+03   0.417E-01 -.326E-01 0.127E+03   -.987E-03 0.296E-02 -.673E+01   0.730E-04 -.162E-02 -.104E-01
   0.640E+02 -.206E+02 -.105E+03   -.660E+02 0.195E+02 0.112E+03   0.171E+01 0.872E+00 -.600E+01   0.220E-01 -.193E-02 -.716E-02
   0.645E+02 0.192E+02 -.104E+03   -.665E+02 -.181E+02 0.111E+03   0.175E+01 -.999E+00 -.597E+01   0.232E-01 0.440E-02 -.594E-02
   0.537E+01 -.427E+00 -.996E+02   -.540E+01 0.479E+00 0.106E+03   0.374E-01 -.494E-01 -.596E+01   -.402E-02 -.247E-02 -.636E-02
   -.645E+02 -.195E+02 -.104E+03   0.665E+02 0.183E+02 0.111E+03   -.176E+01 0.978E+00 -.597E+01   -.231E-01 -.345E-02 -.645E-02
   -.640E+02 0.205E+02 -.105E+03   0.660E+02 -.195E+02 0.112E+03   -.171E+01 -.876E+00 -.599E+01   -.225E-01 0.311E-02 -.804E-02
   -.534E+01 0.246E+00 -.998E+02   0.537E+01 -.275E+00 0.107E+03   -.356E-01 0.281E-01 -.599E+01   0.385E-02 -.965E-03 -.659E-02
   -.637E-01 0.209E-01 0.150E+03   0.666E-01 -.218E-01 -.152E+03   -.265E-02 0.144E-03 0.164E+01   0.503E-03 0.919E-03 -.341E-01
   0.128E+00 0.482E+02 -.748E+02   -.145E+00 -.482E+02 0.819E+02   0.177E-01 0.456E-01 -.621E+01   0.921E-03 0.107E-01 -.274E-02
   -.312E+00 -.482E+02 -.748E+02   0.332E+00 0.482E+02 0.819E+02   -.180E-01 -.459E-01 -.622E+01   0.237E-03 -.119E-01 -.240E-02
   0.390E+02 0.234E+00 -.462E+02   -.381E+02 -.255E+00 0.501E+02   -.785E+00 0.166E-01 -.339E+01   0.143E-01 0.234E-02 -.655E-03
   0.158E+02 0.152E+02 -.935E+02   -.162E+02 -.150E+02 0.101E+03   0.358E+00 -.157E+00 -.658E+01   0.110E-01 -.521E-02 -.350E-02
   0.154E+02 -.152E+02 -.934E+02   -.158E+02 0.150E+02 0.101E+03   0.325E+00 0.158E+00 -.658E+01   0.118E-01 0.586E-02 -.386E-02
   -.389E+02 -.130E+00 -.463E+02   0.380E+02 0.146E+00 0.502E+02   0.789E+00 -.139E-01 -.339E+01   -.149E-01 -.450E-03 -.505E-03
   -.154E+02 0.152E+02 -.934E+02   0.157E+02 -.151E+02 0.101E+03   -.321E+00 -.161E+00 -.659E+01   -.121E-01 -.650E-02 -.426E-02
   -.156E+02 -.152E+02 -.936E+02   0.160E+02 0.150E+02 0.101E+03   -.349E+00 0.162E+00 -.659E+01   -.118E-01 0.385E-02 -.280E-02
   0.264E+03 0.341E+00 0.122E+03   -.282E+03 -.429E+00 -.135E+03   0.155E+02 0.759E-01 0.106E+02   0.213E-01 0.138E-02 -.134E-01
   0.290E+02 0.376E+02 0.103E+03   -.295E+02 -.371E+02 -.111E+03   0.461E+00 -.476E+00 0.671E+01   0.139E-01 0.321E-02 -.108E-01
   0.292E+02 -.382E+02 0.103E+03   -.297E+02 0.376E+02 -.111E+03   0.464E+00 0.460E+00 0.671E+01   0.122E-01 0.113E-02 -.770E-02
   0.800E-01 0.420E-01 0.762E+02   -.840E-01 -.443E-01 -.800E+02   0.284E-02 0.137E-02 0.327E+01   -.137E-03 0.635E-03 0.159E-01
   -.922E-02 0.269E+02 0.101E+03   0.140E-01 -.278E+02 -.109E+03   -.624E-02 0.791E+00 0.636E+01   0.734E-03 0.164E-01 0.721E-03
   0.170E+00 -.268E+02 0.101E+03   -.179E+00 0.278E+02 -.108E+03   0.114E-01 -.784E+00 0.635E+01   -.195E-02 -.172E-01 0.173E-02
   -.264E+03 -.318E+00 0.122E+03   0.282E+03 0.397E+00 -.135E+03   -.155E+02 -.690E-01 0.106E+02   -.207E-01 -.173E-03 -.134E-01
   -.292E+02 0.381E+02 0.103E+03   0.297E+02 -.376E+02 -.111E+03   -.465E+00 -.460E+00 0.671E+01   -.129E-01 -.185E-02 -.812E-02
   -.290E+02 -.375E+02 0.103E+03   0.295E+02 0.369E+02 -.111E+03   -.459E+00 0.487E+00 0.672E+01   -.131E-01 -.416E-02 -.110E-01
   0.314E+02 -.361E+02 0.145E+03   -.311E+02 0.361E+02 -.152E+03   -.267E+00 0.208E-01 0.625E+01   -.427E-02 -.743E-03 0.662E-02
   0.312E+02 0.360E+02 0.145E+03   -.309E+02 -.360E+02 -.152E+03   -.287E+00 -.277E-01 0.624E+01   0.250E-03 0.303E-02 0.290E-02
   0.685E+01 0.257E+00 0.109E+03   -.657E+01 -.279E+00 -.116E+03   -.256E+00 0.136E-01 0.619E+01   0.253E-02 -.259E-02 0.126E-02
   -.886E-01 -.806E+01 0.112E+03   0.102E+00 0.795E+01 -.120E+03   -.139E-01 0.923E-01 0.639E+01   0.115E-02 0.424E-02 0.706E-03
   0.132E+00 0.787E+01 0.112E+03   -.140E+00 -.774E+01 -.120E+03   0.991E-02 -.107E+00 0.639E+01   -.179E-02 -.179E-02 0.552E-03
   0.143E+00 -.144E+00 0.107E+03   -.143E+00 0.158E+00 -.114E+03   0.241E-02 -.145E-01 0.629E+01   -.133E-02 -.107E-02 0.657E-02
   -.313E+02 -.361E+02 0.145E+03   0.309E+02 0.361E+02 -.152E+03   0.285E+00 0.258E-01 0.623E+01   0.457E-04 -.161E-02 0.380E-02
   -.314E+02 0.362E+02 0.145E+03   0.311E+02 -.362E+02 -.152E+03   0.268E+00 -.191E-01 0.625E+01   0.447E-02 0.208E-02 0.678E-02
   -.688E+01 -.253E+00 0.109E+03   0.658E+01 0.276E+00 -.116E+03   0.263E+00 -.139E-01 0.621E+01   -.264E-02 0.206E-03 0.178E-02
   0.226E+02 -.104E+00 -.110E+03   -.228E+02 0.112E+00 0.120E+03   0.103E+00 -.625E-02 -.855E+01   0.793E-02 0.234E-02 -.335E-02
   0.708E+01 0.120E+02 -.847E+02   -.688E+01 -.112E+02 0.912E+02   -.187E+00 -.708E+00 -.569E+01   0.922E-02 -.125E-03 0.630E-02
   0.718E+01 -.122E+02 -.848E+02   -.699E+01 0.114E+02 0.913E+02   -.173E+00 0.682E+00 -.569E+01   0.835E-02 0.157E-02 0.520E-02
   -.169E-01 0.335E+00 -.110E+03   0.209E-01 -.369E+00 0.119E+03   -.351E-02 0.296E-01 -.774E+01   -.399E-03 0.863E-03 0.416E-02
   0.202E+00 0.600E+01 -.932E+02   -.223E+00 -.562E+01 0.100E+03   0.205E-01 -.341E+00 -.612E+01   -.373E-05 -.521E-02 0.907E-02
   0.198E+00 -.528E+01 -.934E+02   -.203E+00 0.481E+01 0.100E+03   0.395E-02 0.412E+00 -.614E+01   -.936E-03 0.387E-02 0.103E-01
   -.226E+02 0.154E+00 -.110E+03   0.228E+02 -.159E+00 0.120E+03   -.101E+00 0.224E-02 -.855E+01   -.750E-02 -.771E-03 -.396E-02
   -.713E+01 0.122E+02 -.848E+02   0.693E+01 -.114E+02 0.914E+02   0.187E+00 -.688E+00 -.569E+01   -.824E-02 -.155E-02 0.558E-02
   -.703E+01 -.123E+02 -.847E+02   0.682E+01 0.115E+02 0.913E+02   0.198E+00 0.690E+00 -.569E+01   -.906E-02 -.820E-03 0.778E-02
   0.441E+02 -.406E+02 -.137E+03   -.456E+02 0.404E+02 0.144E+03   0.123E+01 0.114E+00 -.629E+01   0.759E-02 0.143E-01 0.712E-02
   0.418E+02 0.400E+02 -.137E+03   -.429E+02 -.398E+02 0.144E+03   0.992E+00 -.161E+00 -.629E+01   0.872E-02 -.959E-02 0.124E-01
   0.838E+01 0.390E+00 -.110E+03   -.899E+01 -.425E+00 0.117E+03   0.531E+00 0.324E-01 -.652E+01   0.750E-02 -.207E-02 0.511E-02
   0.128E+01 -.733E+01 -.119E+03   -.142E+01 0.689E+01 0.128E+03   0.120E+00 0.385E+00 -.716E+01   -.121E-02 0.670E-02 -.273E-02
   -.105E+01 0.730E+01 -.119E+03   0.117E+01 -.686E+01 0.128E+03   -.107E+00 -.388E+00 -.716E+01   0.200E-04 -.542E-02 -.241E-02
   0.295E+00 -.140E+00 -.107E+03   -.320E+00 0.151E+00 0.115E+03   0.256E-01 -.105E-01 -.654E+01   -.214E-03 -.852E-03 0.374E-02
   -.417E+02 -.399E+02 -.137E+03   0.429E+02 0.397E+02 0.144E+03   -.978E+00 0.169E+00 -.629E+01   -.735E-02 0.990E-02 0.129E-01
   -.439E+02 0.407E+02 -.137E+03   0.453E+02 -.405E+02 0.144E+03   -.121E+01 -.108E+00 -.629E+01   -.834E-02 -.131E-01 0.696E-02
   -.819E+01 -.471E+00 -.109E+03   0.878E+01 0.510E+00 0.117E+03   -.512E+00 -.352E-01 -.649E+01   -.867E-02 0.367E-03 0.535E-02
   -.878E-01 -.411E+02 0.601E+02   0.908E-01 0.425E+02 -.636E+02   -.384E-02 -.122E+01 0.311E+01   -.679E-03 -.668E-02 0.933E-02
   -.232E-01 0.412E+02 0.601E+02   0.219E-01 -.426E+02 -.637E+02   0.414E-02 0.123E+01 0.312E+01   0.158E-02 0.739E-02 0.893E-02
   -.355E+00 -.172E-01 0.102E+03   0.391E+00 0.183E-01 -.109E+03   -.314E-01 -.712E-03 0.621E+01   -.252E-03 -.736E-03 0.131E-01
   0.217E+02 -.202E+02 0.106E+03   -.226E+02 0.210E+02 -.115E+03   0.732E+00 -.651E+00 0.735E+01   0.138E-01 -.583E-03 0.212E-02
   0.219E+02 0.201E+02 0.107E+03   -.227E+02 -.208E+02 -.115E+03   0.734E+00 0.624E+00 0.738E+01   0.119E-01 0.293E-02 -.670E-03
   0.782E+01 -.196E+00 0.102E+03   -.804E+01 0.207E+00 -.109E+03   0.183E+00 -.807E-02 0.647E+01   0.163E-01 -.647E-03 0.547E-02
   -.218E+02 -.201E+02 0.107E+03   0.226E+02 0.209E+02 -.115E+03   -.727E+00 -.629E+00 0.738E+01   -.119E-01 -.224E-02 -.124E-02
   -.216E+02 0.203E+02 0.106E+03   0.225E+02 -.210E+02 -.115E+03   -.727E+00 0.645E+00 0.735E+01   -.144E-01 0.222E-02 0.191E-02
   -.897E+01 -.669E-01 0.101E+03   0.932E+01 0.798E-01 -.109E+03   -.300E+00 -.128E-01 0.642E+01   -.164E-01 -.749E-03 0.672E-02
 -----------------------------------------------------------------------------------------------
   0.129E-02 -.220E-01 0.147E+02   -.259E-12 0.639E-13 0.583E-12   0.875E-04 0.169E-01 -.250E+01   0.143E-02 -.210E-02 0.243E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00070      5.64130      2.38780        -0.001007     -0.023229      0.000299
     -0.00074      9.45384      2.38786         0.001437      0.019784     -0.001717
      3.82795      1.88887      2.34572        -0.024921     -0.002910      0.016960
      3.77151      5.66854      2.40155        -0.008827     -0.014661     -0.014620
      3.77037      9.43031      2.40132        -0.013633      0.005602     -0.008664
      7.49337      1.88537      2.34592         0.024282      0.006378      0.013251
      7.55092      5.66505      2.40149         0.018624     -0.006015     -0.009489
      7.54978      9.42755      2.40180         0.005565      0.013684     -0.019933
     -0.00412     -0.08038      0.11670         0.005879      0.014710     -0.015356
      0.00360      3.85466      0.11611        -0.011369     -0.021635     -0.010559
     -0.00019      7.54763     -0.01023         0.001922      0.003705     -0.033804
      3.75461     -0.01143     -0.01992        -0.004259      0.006550      0.013941
      3.76194      3.78451     -0.02056         0.006031     -0.019213      0.017294
      3.77395      7.54730     -0.00374        -0.003180      0.003093     -0.019125
      7.55896     -0.01065     -0.02043        -0.010488      0.021248      0.013462
      7.56629      3.78544     -0.01998         0.004315     -0.014502      0.012440
      7.54785      7.54781     -0.00294         0.001396      0.005093     -0.019553
      1.85141     -0.02853      7.20232        -0.010633     -0.014435     -0.026235
      1.85367      3.80365      7.20200         0.004962      0.016734     -0.020678
      1.88512      7.54820      7.18322        -0.026995      0.008031     -0.020366
      5.65852     -0.01666      7.20390         0.005101     -0.003327      0.022170
      5.66247      3.78919      7.20385        -0.001823     -0.000030      0.021979
      5.66295      7.54638      7.18734         0.000786      0.006195      0.001622
      9.46750     -0.02948      7.20218        -0.003804     -0.021182     -0.020819
      9.46979      3.80233      7.20214         0.006575      0.015565     -0.023323
      9.43786      7.54730      7.18240         0.026354      0.001481     -0.020642
      1.97970      1.88736      4.86520        -0.020115      0.002672     -0.006967
      1.88492      5.66280      4.77796        -0.001629     -0.010168      0.015440
      1.88451      9.43316      4.77822         0.003094      0.010474      0.012990
      5.66064      1.88696      4.84533         0.001007     -0.003980     -0.029164
      5.66064      5.65908      4.79331         0.005283      0.029499     -0.013184
      5.66055      9.43601      4.79358        -0.003959     -0.031551     -0.007761
      9.34176      1.88651      4.86508         0.019429     -0.007554     -0.005027
      9.43683      5.66184      4.77812        -0.000968     -0.005662      0.013923
      9.43644      9.43267      4.77759        -0.000042      0.010064      0.022680
      0.00002      1.88702      0.15499         0.000391      0.000916     -0.023839
     -0.00226      5.71040      0.36941         0.001911      0.010679      0.012090
      0.00235      9.38499      0.36955        -0.001345     -0.011101      0.011934
      3.81230      1.88787      0.39181        -0.006467     -0.004186     -0.005419
      3.79615      5.66195      0.42305        -0.000221     -0.000037      0.011749
      3.79356      9.43451      0.42286         0.000619     -0.004774      0.002818
      7.50904      1.88618      0.39187         0.005796      0.004130     -0.003054
      7.52788      5.66061      0.42291        -0.000452      0.008444      0.003577
      7.52526      9.43353      0.42320         0.000707     -0.002962      0.011306
     -0.00566     -0.07215      1.91118        -0.000383     -0.013389     -0.021438
      0.00533      3.84600      1.91094        -0.000162      0.014930     -0.024704
     -0.00007      7.54765      1.95492        -0.000221     -0.000407     -0.026540
      3.69249      0.01662      1.99315        -0.010174     -0.012671      0.004609
      3.69311      3.75853      1.99407        -0.007227      0.015478     -0.000311
      3.77621      7.54872      1.98840         0.006175     -0.007028      0.008527
      7.62822      0.01548      1.99416         0.007376     -0.014716      0.001382
      7.62886      3.75730      1.99326         0.009690      0.014904      0.005514
      7.54522      7.54672      1.98834        -0.005439      0.002947      0.007461
     -0.00004      1.88694      4.62933         0.000472      0.000132      0.048346
      0.00038      5.65457      4.38736         0.003993     -0.011803     -0.011741
     -0.00052      9.44063      4.38739        -0.000814      0.011855     -0.012477
      3.79681      1.88678      4.37107         0.038990      0.000195      0.009144
      3.78260      5.67147      4.37769         0.014134      0.002471     -0.014325
      3.78169      9.42499      4.37760         0.016210     -0.002878     -0.014999
      7.52463      1.88709      4.37109        -0.039609     -0.000368      0.009314
      7.53977      5.67019      4.37756        -0.017867      0.001730     -0.015521
      7.53883      9.42386      4.37762        -0.014905     -0.001821     -0.014481
      1.87274      1.88536      2.78583        -0.004393      0.000768      0.008092
      1.89360      5.68025      2.81629         0.020099      0.001913     -0.014375
      1.89246      9.41756      2.81611         0.015029      0.000640     -0.015412
      5.66071      1.88702      2.79639        -0.000862     -0.000215      0.023076
      5.66115      5.62119      2.80000        -0.001720     -0.013387      0.007714
      5.66020      9.47405      2.79996         0.001637      0.014021      0.007716
      9.44868      1.88850      2.78584         0.004786     -0.000731      0.008285
      9.42897      5.67767      2.81609        -0.017391     -0.000373     -0.016116
      9.42773      9.41493      2.81635        -0.017670     -0.000909     -0.016528
      1.92904     -0.00474      5.19009         0.007110     -0.002132      0.005865
      1.93055      3.77905      5.18935         0.004369      0.007083      0.006199
      1.89807      7.54852      5.20612        -0.005299     -0.009102     -0.009097
      5.66050     -0.00095      5.21284        -0.001309     -0.003075      0.003080
      5.66082      3.77453      5.21281         0.001224      0.005015      0.002868
      5.66126      7.54747      5.20532         0.001445     -0.004067     -0.007394
      9.39083     -0.00532      5.18932        -0.004555     -0.002845      0.005329
      9.39230      3.77852      5.19008        -0.006689      0.001183      0.004370
      9.42345      7.54678      5.20598         0.005997      0.007112     -0.009885
      1.89212      1.88726      6.77066         0.001727      0.003241     -0.004668
      1.88242      5.65977      6.77487        -0.003476      0.012195      0.008863
      1.88111      9.43626      6.77554        -0.001463     -0.013642      0.011376
      5.66067      1.88683      6.78076        -0.000332      0.000141     -0.007523
      5.66140      5.65988      6.77767         0.001740     -0.010493      0.005690
      5.66039      9.43499      6.77756        -0.000818      0.007500      0.007598
      9.42915      1.88659      6.77067        -0.001407     -0.003455     -0.006422
      9.44014      5.65891      6.77542         0.002005      0.014476      0.009824
      9.43891      9.43549      6.77479         0.003843     -0.010918      0.008714
      1.88555     -0.04872      9.16278        -0.000201     -0.009939      0.019770
      1.88824      3.82515      9.16191         0.001958      0.007466      0.018672
      1.90000      7.54617      9.15549         0.007459      0.000973      0.014531
      5.65945     -0.02878      9.17449        -0.003975      0.009125     -0.000015
      5.66187      3.80251      9.17439         0.000936     -0.008871     -0.000490
      5.66118      7.54753      9.16349         0.003649     -0.001329     -0.002068
      9.43296     -0.05128      9.16201         0.000265     -0.006532      0.020091
      9.43574      3.82260      9.16273        -0.000498      0.010536      0.018657
      9.42157      7.54914      9.15534        -0.008793     -0.001507      0.015184
     -0.00109      0.02597      7.55715        -0.001914      0.002242     -0.003156
      0.00079      3.74786      7.55709         0.005082     -0.001518     -0.003110
      0.00006      7.54766      7.57254         0.000278     -0.000519      0.012648
      3.77056      0.01268      7.60350         0.025376     -0.001266      0.005456
      3.77291      3.76180      7.60332         0.028061     -0.001958      0.007625
      3.77752      7.54773      7.59412         0.007981      0.000692      0.011978
      7.54837      0.01198      7.60348        -0.029092      0.002514      0.007569
      7.55081      3.76107      7.60351        -0.028188      0.001327      0.005083
      7.54470      7.54739      7.59368        -0.007578     -0.002562      0.013953
 -----------------------------------------------------------------------------------
    total drift:                               -0.003004      0.000649     -0.223141


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01754968 eV

  energy  without entropy=    -1173.01754968  energy(sigma->0) =    -1173.01754968
 
 d Force = 0.1513833E-03[-0.193E-04, 0.322E-03]  d Energy = 0.1445764E-03 0.681E-05
 d Force =-0.7250743E+00[-0.726E+00,-0.724E+00]  d Ewald  =-0.7250787E+00 0.433E-05


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


    POTLOK:  cpu time    2.8073: real time    2.8135


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




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


    WAVPRE:  cpu time    0.0373: real time    0.0557
    FEWALD:  cpu time    0.0032: real time    0.0033

 real space projection operators:
  total allocation   :      26266.30 KBytes
  max/ min on nodes  :       2197.38       2176.62

    ORTHCH:  cpu time    0.3377: real time    0.3385
     LOOP+:  cpu time  377.9176: real time  386.2977


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


    POTLOK:  cpu time    0.3168: real time    0.3176
    SETDIJ:  cpu time    2.4486: real time    2.4499
     EDDAV:  cpu time   58.3259: real time   59.6618
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1171: real time    0.1184
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2106: real time   62.5500

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.1190659E-01  (-0.5742191E-01)
 number of electron     851.9999762 magnetization       3.9999993
 augmentation part      163.9573319 magnetization       0.8745686

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.13169942
  -exchange      EXHF   =      2657.72235459
  -V(xc)+E(xc)   XCENC  =      3212.52968487
  PAW double counting   =    103450.21506874  -102498.16034135
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.49230900
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00565268 eV

  energy without entropy =    -1173.00565268  energy(sigma->0) =    -1173.00565268
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3146: real time    0.3174
    SETDIJ:  cpu time    2.4427: real time    2.4542
     EDDAV:  cpu time   60.2179: real time   61.8935
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1244
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.1010: real time   64.7919

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1210871E-01  (-0.5960586E-02)
 number of electron     851.9999762 magnetization       3.9999993
 augmentation part      163.9575131 magnetization       0.8745673

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.07975909
  -exchange      EXHF   =      2657.72337208
  -V(xc)+E(xc)   XCENC  =      3212.52818385
  PAW double counting   =    103450.56290959  -102498.50637923
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.55767747
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01776140 eV

  energy without entropy =    -1173.01776140  energy(sigma->0) =    -1173.01776140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3218
    SETDIJ:  cpu time    2.4388: real time    2.4432
     EDDAV:  cpu time   60.8669: real time   61.4504
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1219: real time    0.1219
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.7490: real time   64.3396

 eigenvalue-minimisations  :  2952
 total energy-change (2. order) :-0.8401896E-03  (-0.5634737E-03)
 number of electron     851.9999762 magnetization       3.9999993
 augmentation part      163.9578908 magnetization       0.8745496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.09275560
  -exchange      EXHF   =      2657.72704533
  -V(xc)+E(xc)   XCENC  =      3212.52786972
  PAW double counting   =    103450.72677064  -102498.66948877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.54963178
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01860159 eV

  energy without entropy =    -1173.01860159  energy(sigma->0) =    -1173.01860159
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3251
    SETDIJ:  cpu time    2.4226: real time    2.4556
     EDDAV:  cpu time   57.8940: real time   58.4068
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1182: real time    0.1200
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.7579: real time   61.3098

 eigenvalue-minimisations  :  2960
 total energy-change (2. order) : 0.3548486E-04  (-0.3463359E-04)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9576644 magnetization       0.8744142

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.10809606
  -exchange      EXHF   =      2657.72692640
  -V(xc)+E(xc)   XCENC  =      3212.52774845
  PAW double counting   =    103450.75067608  -102498.69536975
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.53204010
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01856610 eV

  energy without entropy =    -1173.01856610  energy(sigma->0) =    -1173.01856610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3144: real time    0.3185
    SETDIJ:  cpu time    2.4236: real time    2.4419
     EDDAV:  cpu time   58.4968: real time   59.0675
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1245: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.3616: real time   61.9546

 eigenvalue-minimisations  :  2680
 total energy-change (2. order) : 0.1112898E-04  (-0.7407633E-05)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9577107 magnetization       0.8745475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.11336365
  -exchange      EXHF   =      2657.72672251
  -V(xc)+E(xc)   XCENC  =      3212.52772623
  PAW double counting   =    103450.76080700  -102498.70577351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.52626243
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01855497 eV

  energy without entropy =    -1173.01855497  energy(sigma->0) =    -1173.01855497
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     30(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3215
    SETDIJ:  cpu time    2.4823: real time    2.4828
     EDDAV:  cpu time   58.1540: real time   58.5927
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.9582: real time   61.3979

 eigenvalue-minimisations  :  1848
 total energy-change (2. order) :-0.7105700E-07  (-0.1876673E-05)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9577107 magnetization       0.8745475

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57844.50553400
  -Hartree energ DENC   =    -26134.11461029
  -exchange      EXHF   =      2657.72678288
  -V(xc)+E(xc)   XCENC  =      3212.52771853
  PAW double counting   =    103450.75781431  -102498.70379865
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.52405071
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01855504 eV

  energy without entropy =    -1173.01855504  energy(sigma->0) =    -1173.01855504
  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 -72.2239       2 -72.2234       3 -72.4451       4 -72.5287       5 -72.5293
       6 -72.4452       7 -72.5300       8 -72.5275       9 -72.0812      10 -72.0810
      11 -72.2714      12 -72.5227      13 -72.5217      14 -72.5183      15 -72.5217
      16 -72.5231      17 -72.5192      18 -72.4980      19 -72.4962      20 -72.5015
      21 -72.5205      22 -72.5203      23 -72.5058      24 -72.4973      25 -72.4975
      26 -72.5026      27 -72.5501      28 -72.5025      29 -72.5029      30 -72.5595
      31 -72.5160      32 -72.5158      33 -72.5503      34 -72.5030      35 -72.5018
      36 -65.0325      37 -64.1889      38 -64.1884      39 -64.2552      40 -64.2038
      41 -64.2061      42 -64.2554      43 -64.2076      44 -64.2034      45 -63.8965
      46 -63.8967      47 -63.7960      48 -64.2594      49 -64.2611      50 -64.2161
      51 -64.2615      52 -64.2601      53 -64.2162      54 -65.1827      55 -64.1493
      56 -64.1487      57 -64.3595      58 -64.1811      59 -64.1801      60 -64.3589
      61 -64.1808      62 -64.1801      63 -65.0958      64 -64.1891      65 -64.1888
      66 -64.3607      67 -64.1902      68 -64.1880      69 -65.0961      70 -64.1892
      71 -64.1881      72 -64.1743      73 -64.1778      74 -64.1648      75 -64.2046
      76 -64.2055      77 -64.1800      78 -64.1779      79 -64.1753      80 -64.1658
      81 -64.3753      82 -64.2265      83 -64.2280      84 -64.2728      85 -64.2361
      86 -64.2351      87 -64.3761      88 -64.2269      89 -64.2280      90 -64.1727
      91 -64.1665      92 -64.1573      93 -64.1601      94 -64.1598      95 -64.1736
      96 -64.1665      97 -64.1717      98 -64.1579      99 -64.1119     100 -64.1118
     101 -64.1334     102 -64.1839     103 -64.1799     104 -64.1682     105 -64.1805
     106 -64.1833     107 -64.1762
 
 
 
 E-fermi :   2.3973     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3972971001

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5298      1.00000
      2     -58.5080      1.00000
      3     -58.5034      1.00000
      4     -58.5027      1.00000
      5     -58.5017      1.00000
      6     -58.4991      1.00000
      7     -58.4946      1.00000
      8     -58.4926      1.00000
      9     -58.4891      1.00000
     10     -58.4843      1.00000
     11     -58.4833      1.00000
     12     -58.4807      1.00000
     13     -58.4795      1.00000
     14     -58.4789      1.00000
     15     -58.4741      1.00000
     16     -58.4738      1.00000
     17     -58.4716      1.00000
     18     -58.4687      1.00000
     19     -58.4663      1.00000
     20     -58.4650      1.00000
     21     -58.4643      1.00000
     22     -58.4577      1.00000
     23     -58.4551      1.00000
     24     -58.4543      1.00000
     25     -58.4510      1.00000
     26     -58.4498      1.00000
     27     -58.4473      1.00000
     28     -58.4464      1.00000
     29     -58.4012      1.00000
     30     -58.4000      1.00000
     31     -58.2544      1.00000
     32     -58.2025      1.00000
     33     -58.2012      1.00000
     34     -58.0645      1.00000
     35     -58.0639      1.00000
     36     -33.3340      1.00000
     37     -33.3264      1.00000
     38     -33.3244      1.00000
     39     -33.3176      1.00000
     40     -33.3124      1.00000
     41     -33.3069      1.00000
     42     -33.2888      1.00000
     43     -33.2886      1.00000
     44     -33.2834      1.00000
     45     -33.2664      1.00000
     46     -33.2620      1.00000
     47     -33.2567      1.00000
     48     -33.2533      1.00000
     49     -33.2407      1.00000
     50     -33.2399      1.00000
     51     -33.2371      1.00000
     52     -33.2321      1.00000
     53     -33.2282      1.00000
     54     -33.2119      1.00000
     55     -33.2086      1.00000
     56     -33.2054      1.00000
     57     -33.1946      1.00000
     58     -33.1928      1.00000
     59     -33.1905      1.00000
     60     -33.1812      1.00000
     61     -33.1778      1.00000
     62     -33.1735      1.00000
     63     -33.1444      1.00000
     64     -33.1443      1.00000
     65     -33.1343      1.00000
     66     -33.1324      1.00000
     67     -33.1302      1.00000
     68     -33.1269      1.00000
     69     -33.1205      1.00000
     70     -33.1184      1.00000
     71     -33.1139      1.00000
     72     -33.1092      1.00000
     73     -33.1087      1.00000
     74     -33.1042      1.00000
     75     -33.1040      1.00000
     76     -33.1021      1.00000
     77     -33.1019      1.00000
     78     -33.0940      1.00000
     79     -33.0908      1.00000
     80     -33.0901      1.00000
     81     -33.0896      1.00000
     82     -33.0851      1.00000
     83     -33.0822      1.00000
     84     -33.0812      1.00000
     85     -33.0811      1.00000
     86     -33.0709      1.00000
     87     -33.0709      1.00000
     88     -33.0699      1.00000
     89     -33.0514      1.00000
     90     -33.0492      1.00000
     91     -33.0456      1.00000
     92     -33.0437      1.00000
     93     -33.0404      1.00000
     94     -33.0357      1.00000
     95     -33.0327      1.00000
     96     -33.0256      1.00000
     97     -33.0199      1.00000
     98     -33.0191      1.00000
     99     -33.0137      1.00000
    100     -33.0054      1.00000
    101     -33.0010      1.00000
    102     -32.9993      1.00000
    103     -32.9915      1.00000
    104     -32.9862      1.00000
    105     -32.9859      1.00000
    106     -32.9809      1.00000
    107     -32.9744      1.00000
    108     -32.9729      1.00000
    109     -32.9728      1.00000
    110     -32.9721      1.00000
    111     -32.9696      1.00000
    112     -32.9634      1.00000
    113     -32.9611      1.00000
    114     -32.9527      1.00000
    115     -32.9524      1.00000
    116     -32.9513      1.00000
    117     -32.9512      1.00000
    118     -32.9493      1.00000
    119     -32.9371      1.00000
    120     -32.9360      1.00000
    121     -32.9326      1.00000
    122     -32.9247      1.00000
    123     -32.9171      1.00000
    124     -32.9124      1.00000
    125     -32.9120      1.00000
    126     -32.9051      1.00000
    127     -32.8997      1.00000
    128     -32.8979      1.00000
    129     -32.8948      1.00000
    130     -32.8329      1.00000
    131     -32.8082      1.00000
    132     -32.7991      1.00000
    133     -32.7490      1.00000
    134     -32.7456      1.00000
    135     -32.6918      1.00000
    136     -32.6866      1.00000
    137     -32.6367      1.00000
    138     -32.6345      1.00000
    139     -32.6288      1.00000
    140     -32.6184      1.00000
    141     -17.4084      1.00000
    142     -17.1297      1.00000
    143     -17.0651      1.00000
    144     -17.0126      1.00000
    145     -16.8715      1.00000
    146     -16.8138      1.00000
    147     -16.7519      1.00000
    148     -16.7492      1.00000
    149     -16.6753      1.00000
    150     -16.6179      1.00000
    151     -16.6145      1.00000
    152     -16.5797      1.00000
    153     -16.5539      1.00000
    154     -16.4053      1.00000
    155     -16.3206      1.00000
    156     -16.3195      1.00000
    157     -16.2607      1.00000
    158     -16.2573      1.00000
    159     -16.1045      1.00000
    160     -16.0911      1.00000
    161     -16.0356      1.00000
    162     -16.0160      1.00000
    163     -16.0085      1.00000
    164     -15.9973      1.00000
    165     -15.9839      1.00000
    166     -15.9834      1.00000
    167     -15.9747      1.00000
    168     -15.9648      1.00000
    169     -15.9528      1.00000
    170     -15.9410      1.00000
    171     -15.9273      1.00000
    172     -15.9140      1.00000
    173     -15.9137      1.00000
    174     -15.9021      1.00000
    175     -15.8960      1.00000
    176     -15.8939      1.00000
    177     -15.8871      1.00000
    178     -15.8640      1.00000
    179     -15.8551      1.00000
    180     -15.8385      1.00000
    181     -15.8126      1.00000
    182     -15.7637      1.00000
    183     -15.7582      1.00000
    184     -15.7301      1.00000
    185     -15.6936      1.00000
    186     -15.6912      1.00000
    187     -15.6811      1.00000
    188     -15.6663      1.00000
    189     -15.6405      1.00000
    190     -15.6329      1.00000
    191     -15.6302      1.00000
    192     -15.6029      1.00000
    193     -15.5980      1.00000
    194     -15.5957      1.00000
    195     -15.5722      1.00000
    196     -15.5673      1.00000
    197     -15.5520      1.00000
    198     -15.5499      1.00000
    199     -15.5453      1.00000
    200     -15.5369      1.00000
    201     -15.5270      1.00000
    202     -15.5046      1.00000
    203     -15.4985      1.00000
    204     -15.4915      1.00000
    205     -15.4882      1.00000
    206     -15.4359      1.00000
    207     -15.4106      1.00000
    208     -15.4054      1.00000
    209     -15.3896      1.00000
    210     -15.3810      1.00000
    211     -15.1466      1.00000
    212     -15.0431      1.00000
    213      -3.0773      1.00000
    214      -3.0624      1.00000
    215      -3.0471      1.00000
    216      -3.0375      1.00000
    217      -3.0293      1.00000
    218      -3.0194      1.00000
    219      -2.9951      1.00000
    220      -2.9947      1.00000
    221      -2.9807      1.00000
    222      -2.9671      1.00000
    223      -2.9570      1.00000
    224      -2.9489      1.00000
    225      -2.9436      1.00000
    226      -2.9290      1.00000
    227      -2.9272      1.00000
    228      -2.9235      1.00000
    229      -2.8809      1.00000
    230      -2.8590      1.00000
    231      -2.8410      1.00000
    232      -2.8342      1.00000
    233      -2.7326      1.00000
    234      -2.7148      1.00000
    235      -2.6409      1.00000
    236      -2.6060      1.00000
    237      -2.5347      1.00000
    238      -2.4885      1.00000
    239      -2.4450      1.00000
    240      -2.4038      1.00000
    241      -2.3681      1.00000
    242      -2.3023      1.00000
    243      -2.2627      1.00000
    244      -2.2518      1.00000
    245      -2.2056      1.00000
    246      -2.0968      1.00000
    247      -2.0737      1.00000
    248      -2.0511      1.00000
    249      -2.0320      1.00000
    250      -2.0293      1.00000
    251      -1.9946      1.00000
    252      -1.9647      1.00000
    253      -1.9576      1.00000
    254      -1.9514      1.00000
    255      -1.9434      1.00000
    256      -1.9331      1.00000
    257      -1.9329      1.00000
    258      -1.9243      1.00000
    259      -1.9106      1.00000
    260      -1.9068      1.00000
    261      -1.8888      1.00000
    262      -1.8826      1.00000
    263      -1.8747      1.00000
    264      -1.8738      1.00000
    265      -1.8500      1.00000
    266      -1.8330      1.00000
    267      -1.8104      1.00000
    268      -1.8081      1.00000
    269      -1.8056      1.00000
    270      -1.7571      1.00000
    271      -1.7285      1.00000
    272      -1.6810      1.00000
    273      -1.6603      1.00000
    274      -1.6582      1.00000
    275      -1.6190      1.00000
    276      -1.5253      1.00000
    277      -1.5164      1.00000
    278      -1.4863      1.00000
    279      -1.4815      1.00000
    280      -1.4687      1.00000
    281      -1.4642      1.00000
    282      -1.4265      1.00000
    283      -1.4171      1.00000
    284      -1.3979      1.00000
    285      -1.3591      1.00000
    286      -1.3578      1.00000
    287      -1.3186      1.00000
    288      -1.3096      1.00000
    289      -1.2994      1.00000
    290      -1.2808      1.00000
    291      -1.2794      1.00000
    292      -1.2544      1.00000
    293      -1.2401      1.00000
    294      -1.2201      1.00000
    295      -1.2158      1.00000
    296      -1.2132      1.00000
    297      -1.1942      1.00000
    298      -1.1731      1.00000
    299      -1.1694      1.00000
    300      -1.1518      1.00000
    301      -1.1422      1.00000
    302      -1.1343      1.00000
    303      -1.1273      1.00000
    304      -1.1209      1.00000
    305      -1.1200      1.00000
    306      -1.0948      1.00000
    307      -1.0942      1.00000
    308      -1.0902      1.00000
    309      -1.0875      1.00000
    310      -1.0555      1.00000
    311      -1.0538      1.00000
    312      -1.0472      1.00000
    313      -1.0343      1.00000
    314      -1.0312      1.00000
    315      -1.0070      1.00000
    316      -1.0052      1.00000
    317      -1.0001      1.00000
    318      -0.9631      1.00000
    319      -0.9292      1.00000
    320      -0.8624      1.00000
    321      -0.8388      1.00000
    322      -0.8318      1.00000
    323      -0.8293      1.00000
    324      -0.7408      1.00000
    325      -0.7296      1.00000
    326      -0.7244      1.00000
    327      -0.5148      1.00000
    328      -0.5053      1.00000
    329      -0.4864      1.00000
    330      -0.3826      1.00000
    331      -0.2984      1.00000
    332      -0.2509      1.00000
    333      -0.2492      1.00000
    334      -0.2268      1.00000
    335      -0.1852      1.00000
    336      -0.1737      1.00000
    337      -0.1497      1.00000
    338      -0.1468      1.00000
    339      -0.1339      1.00000
    340      -0.1302      1.00000
    341      -0.1295      1.00000
    342      -0.1226      1.00000
    343      -0.1223      1.00000
    344      -0.1068      1.00000
    345      -0.0989      1.00000
    346      -0.0346      1.00000
    347      -0.0022      1.00000
    348       0.0032      1.00000
    349       0.0445      1.00000
    350       0.1128      1.00000
    351       0.2144      1.00000
    352       0.3080      1.00000
    353       0.3282      1.00000
    354       0.3711      1.00000
    355       0.3774      1.00000
    356       0.3899      1.00000
    357       0.4099      1.00000
    358       0.4179      1.00000
    359       0.4499      1.00000
    360       0.4538      1.00000
    361       0.4543      1.00000
    362       0.4651      1.00000
    363       0.4843      1.00000
    364       0.5116      1.00000
    365       0.5289      1.00000
    366       0.5375      1.00000
    367       0.5462      1.00000
    368       0.5682      1.00000
    369       0.6031      1.00000
    370       0.6413      1.00000
    371       0.6517      1.00000
    372       0.6822      1.00000
    373       0.6948      1.00000
    374       0.7430      1.00000
    375       0.7476      1.00000
    376       0.7850      1.00000
    377       0.8628      1.00000
    378       0.8661      1.00000
    379       0.9681      1.00000
    380       1.0109      1.00000
    381       1.0728      1.00000
    382       1.0874      1.00000
    383       1.0936      1.00000
    384       1.1122      1.00000
    385       1.1563      1.00000
    386       1.1741      1.00000
    387       1.1774      1.00000
    388       1.2164      1.00000
    389       1.2418      1.00000
    390       1.2520      1.00000
    391       1.2560      1.00000
    392       1.2606      1.00000
    393       1.2711      1.00000
    394       1.2804      1.00000
    395       1.2822      1.00000
    396       1.3038      1.00000
    397       1.3077      1.00000
    398       1.3241      1.00000
    399       1.3455      1.00000
    400       1.3692      1.00000
    401       1.3756      1.00000
    402       1.3783      1.00000
    403       1.4062      1.00000
    404       1.4184      1.00000
    405       1.4257      1.00000
    406       1.4435      1.00000
    407       1.4544      1.00000
    408       1.4546      1.00000
    409       1.4995      1.00000
    410       1.5223      1.00000
    411       1.5628      1.00000
    412       1.6375      1.00000
    413       1.6560      1.00000
    414       1.6731      1.00000
    415       1.7569      1.00000
    416       1.8388      1.00000
    417       1.8641      1.00000
    418       1.8673      1.00000
    419       1.8928      1.00000
    420       1.9069      1.00000
    421       1.9136      1.00000
    422       1.9466      1.00000
    423       2.0012      1.00000
    424       2.0122      1.00000
    425       2.0288      1.00000
    426       2.0314      1.00000
    427       2.0397      1.00000
    428       2.0489      1.00000
    429       5.9130      0.00000
    430       6.2811      0.00000
    431       6.3515      0.00000
    432       6.7144      0.00000
    433       6.8157      0.00000
    434       6.8415      0.00000
    435       6.8457      0.00000
    436       6.8899      0.00000
    437       6.9042      0.00000
    438       6.9106      0.00000
    439       6.9116      0.00000
    440       6.9259      0.00000
    441       7.0038      0.00000
    442       7.0061      0.00000
    443       7.0300      0.00000
    444       7.0354      0.00000
    445       7.0375      0.00000
    446       7.0474      0.00000
    447       7.0736      0.00000
    448       7.0905      0.00000
    449       7.1113      0.00000
    450       7.1209      0.00000
    451       7.1215      0.00000
    452       7.1304      0.00000
    453       7.1444      0.00000
    454       7.1553      0.00000
    455       7.1928      0.00000
    456       7.2071      0.00000
    457       7.2087      0.00000
    458       7.2198      0.00000
    459       7.2199      0.00000
    460       7.2564      0.00000
    461       7.2596      0.00000
    462       7.2711      0.00000
    463       7.2937      0.00000
    464       7.3189      0.00000
    465       7.3383      0.00000
    466       7.3421      0.00000
    467       7.3502      0.00000
    468       7.3823      0.00000
    469       7.3856      0.00000
    470       7.4277      0.00000
    471       7.4406      0.00000
    472       7.4416      0.00000
    473       7.4561      0.00000
    474       7.4580      0.00000
    475       7.4607      0.00000
    476       7.4662      0.00000
    477       7.4709      0.00000
    478       7.4807      0.00000
    479       7.4901      0.00000
    480       7.4962      0.00000
    481       7.5164      0.00000
    482       7.5297      0.00000
    483       7.5301      0.00000
    484       7.5359      0.00000
    485       7.5476      0.00000
    486       7.5670      0.00000
    487       7.6169      0.00000
    488       7.6275      0.00000
    489       7.6687      0.00000
    490       7.6791      0.00000
    491       7.7117      0.00000
    492       7.7280      0.00000
    493       7.7660      0.00000
    494       7.7676      0.00000
    495       7.7852      0.00000
    496       7.8075      0.00000
    497       7.8386      0.00000
    498       7.8663      0.00000
    499       7.8745      0.00000
    500       7.9053      0.00000
    501       7.9104      0.00000
    502       7.9469      0.00000
    503       7.9655      0.00000
    504       7.9819      0.00000
    505       7.9839      0.00000
    506       8.0419      0.00000
    507       8.0590      0.00000
    508       8.1524      0.00000
    509       8.1829      0.00000
    510       8.1852      0.00000
    511       8.2439      0.00000
    512       8.2573      0.00000
    513       8.3090      0.00000
    514       8.3505      0.00000
    515       8.3537      0.00000
    516       8.3610      0.00000
    517       8.3953      0.00000
    518       8.3983      0.00000
    519       8.4012      0.00000
    520       8.4091      0.00000
    521       8.4162      0.00000
    522       8.4343      0.00000
    523       8.4682      0.00000
    524       8.4883      0.00000
    525       8.4978      0.00000
    526       8.5257      0.00000
    527       8.5396      0.00000
    528       8.6083      0.00000
    529       8.6381      0.00000
    530       8.6393      0.00000
    531       8.6880      0.00000
    532       8.7379      0.00000
    533       8.7692      0.00000
    534       8.7726      0.00000
    535       8.8419      0.00000
    536       8.9139      0.00000
    537       9.0734      0.00000
    538       9.0835      0.00000
    539       9.1002      0.00000
    540       9.1366      0.00000
    541       9.1408      0.00000
    542       9.2085      0.00000
    543       9.2101      0.00000
    544       9.2520      0.00000
    545       9.2553      0.00000
    546       9.5831      0.00000
    547       9.6398      0.00000
    548       9.6860      0.00000
    549       9.7392      0.00000
    550       9.7450      0.00000
    551       9.7573      0.00000
    552       9.7647      0.00000
    553       9.8006      0.00000
    554       9.8214      0.00000
    555       9.8400      0.00000
    556       9.8405      0.00000
    557       9.8575      0.00000
    558       9.8912      0.00000
    559       9.9422      0.00000
    560       9.9843      0.00000
    561       9.9867      0.00000
    562      10.0314      0.00000
    563      10.0347      0.00000
    564      10.0487      0.00000
    565      10.0574      0.00000
    566      10.0812      0.00000
    567      10.1074      0.00000
    568      10.1491      0.00000
 Fermi energy:         2.3972971001

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5507      1.00000
      2     -58.5500      1.00000
      3     -58.5323      1.00000
      4     -58.5089      1.00000
      5     -58.5044      1.00000
      6     -58.5021      1.00000
      7     -58.4961      1.00000
      8     -58.4942      1.00000
      9     -58.4902      1.00000
     10     -58.4869      1.00000
     11     -58.4845      1.00000
     12     -58.4815      1.00000
     13     -58.4809      1.00000
     14     -58.4799      1.00000
     15     -58.4754      1.00000
     16     -58.4752      1.00000
     17     -58.4730      1.00000
     18     -58.4704      1.00000
     19     -58.4681      1.00000
     20     -58.4670      1.00000
     21     -58.4651      1.00000
     22     -58.4604      1.00000
     23     -58.4584      1.00000
     24     -58.4556      1.00000
     25     -58.4531      1.00000
     26     -58.4519      1.00000
     27     -58.4491      1.00000
     28     -58.4483      1.00000
     29     -58.4414      1.00000
     30     -58.4410      1.00000
     31     -58.2559      1.00000
     32     -58.2004      1.00000
     33     -58.1992      1.00000
     34     -58.0954      1.00000
     35     -58.0949      1.00000
     36     -33.3432      1.00000
     37     -33.3332      1.00000
     38     -33.3287      1.00000
     39     -33.3261      1.00000
     40     -33.3162      1.00000
     41     -33.3158      1.00000
     42     -33.3135      1.00000
     43     -33.2929      1.00000
     44     -33.2859      1.00000
     45     -33.2701      1.00000
     46     -33.2674      1.00000
     47     -33.2647      1.00000
     48     -33.2636      1.00000
     49     -33.2477      1.00000
     50     -33.2474      1.00000
     51     -33.2437      1.00000
     52     -33.2396      1.00000
     53     -33.2374      1.00000
     54     -33.2206      1.00000
     55     -33.2174      1.00000
     56     -33.2090      1.00000
     57     -33.2030      1.00000
     58     -33.1996      1.00000
     59     -33.1967      1.00000
     60     -33.1891      1.00000
     61     -33.1818      1.00000
     62     -33.1788      1.00000
     63     -33.1667      1.00000
     64     -33.1495      1.00000
     65     -33.1411      1.00000
     66     -33.1397      1.00000
     67     -33.1366      1.00000
     68     -33.1320      1.00000
     69     -33.1317      1.00000
     70     -33.1288      1.00000
     71     -33.1191      1.00000
     72     -33.1176      1.00000
     73     -33.1138      1.00000
     74     -33.1106      1.00000
     75     -33.1103      1.00000
     76     -33.1100      1.00000
     77     -33.1071      1.00000
     78     -33.1050      1.00000
     79     -33.0967      1.00000
     80     -33.0960      1.00000
     81     -33.0955      1.00000
     82     -33.0933      1.00000
     83     -33.0923      1.00000
     84     -33.0904      1.00000
     85     -33.0868      1.00000
     86     -33.0862      1.00000
     87     -33.0779      1.00000
     88     -33.0771      1.00000
     89     -33.0598      1.00000
     90     -33.0550      1.00000
     91     -33.0530      1.00000
     92     -33.0499      1.00000
     93     -33.0475      1.00000
     94     -33.0410      1.00000
     95     -33.0384      1.00000
     96     -33.0382      1.00000
     97     -33.0326      1.00000
     98     -33.0258      1.00000
     99     -33.0249      1.00000
    100     -33.0199      1.00000
    101     -33.0088      1.00000
    102     -33.0065      1.00000
    103     -32.9965      1.00000
    104     -32.9948      1.00000
    105     -32.9919      1.00000
    106     -32.9917      1.00000
    107     -32.9885      1.00000
    108     -32.9819      1.00000
    109     -32.9791      1.00000
    110     -32.9769      1.00000
    111     -32.9745      1.00000
    112     -32.9722      1.00000
    113     -32.9641      1.00000
    114     -32.9639      1.00000
    115     -32.9587      1.00000
    116     -32.9585      1.00000
    117     -32.9579      1.00000
    118     -32.9576      1.00000
    119     -32.9482      1.00000
    120     -32.9406      1.00000
    121     -32.9347      1.00000
    122     -32.9295      1.00000
    123     -32.9175      1.00000
    124     -32.9175      1.00000
    125     -32.9164      1.00000
    126     -32.9126      1.00000
    127     -32.9087      1.00000
    128     -32.9079      1.00000
    129     -32.9000      1.00000
    130     -32.8334      1.00000
    131     -32.8073      1.00000
    132     -32.7989      1.00000
    133     -32.7694      1.00000
    134     -32.7562      1.00000
    135     -32.7190      1.00000
    136     -32.6990      1.00000
    137     -32.6609      1.00000
    138     -32.6586      1.00000
    139     -32.6436      1.00000
    140     -32.6329      1.00000
    141     -17.2056      1.00000
    142     -16.8366      1.00000
    143     -16.8261      1.00000
    144     -16.8036      1.00000
    145     -16.7482      1.00000
    146     -16.6194      1.00000
    147     -16.5880      1.00000
    148     -16.5845      1.00000
    149     -16.5466      1.00000
    150     -16.5281      1.00000
    151     -16.4537      1.00000
    152     -16.3053      1.00000
    153     -16.3037      1.00000
    154     -16.2482      1.00000
    155     -16.1763      1.00000
    156     -16.0966      1.00000
    157     -16.0088      1.00000
    158     -16.0034      1.00000
    159     -15.9965      1.00000
    160     -15.9757      1.00000
    161     -15.9743      1.00000
    162     -15.9633      1.00000
    163     -15.9593      1.00000
    164     -15.9553      1.00000
    165     -15.9440      1.00000
    166     -15.9295      1.00000
    167     -15.9247      1.00000
    168     -15.9189      1.00000
    169     -15.9058      1.00000
    170     -15.9049      1.00000
    171     -15.8962      1.00000
    172     -15.8894      1.00000
    173     -15.8815      1.00000
    174     -15.8772      1.00000
    175     -15.8626      1.00000
    176     -15.8241      1.00000
    177     -15.8085      1.00000
    178     -15.7469      1.00000
    179     -15.7443      1.00000
    180     -15.7142      1.00000
    181     -15.6930      1.00000
    182     -15.6833      1.00000
    183     -15.6712      1.00000
    184     -15.6598      1.00000
    185     -15.6271      1.00000
    186     -15.6251      1.00000
    187     -15.6044      1.00000
    188     -15.5940      1.00000
    189     -15.5937      1.00000
    190     -15.5792      1.00000
    191     -15.5616      1.00000
    192     -15.5547      1.00000
    193     -15.5508      1.00000
    194     -15.5398      1.00000
    195     -15.5345      1.00000
    196     -15.5237      1.00000
    197     -15.5097      1.00000
    198     -15.4940      1.00000
    199     -15.4922      1.00000
    200     -15.4747      1.00000
    201     -15.4665      1.00000
    202     -15.4248      1.00000
    203     -15.4091      1.00000
    204     -15.3876      1.00000
    205     -15.3733      1.00000
    206     -15.3729      1.00000
    207     -15.0332      1.00000
    208     -15.0177      1.00000
    209     -14.8028      1.00000
    210     -14.6255      1.00000
    211     -14.6111      1.00000
    212     -14.4809      1.00000
    213      -3.0520      1.00000
    214      -3.0436      1.00000
    215      -3.0283      1.00000
    216      -3.0246      1.00000
    217      -3.0242      1.00000
    218      -3.0094      1.00000
    219      -2.9827      1.00000
    220      -2.9754      1.00000
    221      -2.9718      1.00000
    222      -2.9496      1.00000
    223      -2.9453      1.00000
    224      -2.9349      1.00000
    225      -2.9166      1.00000
    226      -2.9163      1.00000
    227      -2.8896      1.00000
    228      -2.8688      1.00000
    229      -2.8350      1.00000
    230      -2.8220      1.00000
    231      -2.8084      1.00000
    232      -2.7104      1.00000
    233      -2.7084      1.00000
    234      -2.5729      1.00000
    235      -2.5492      1.00000
    236      -2.4342      1.00000
    237      -2.3867      1.00000
    238      -2.3831      1.00000
    239      -2.3821      1.00000
    240      -2.3783      1.00000
    241      -2.2852      1.00000
    242      -2.2241      1.00000
    243      -2.2235      1.00000
    244      -2.2220      1.00000
    245      -2.0899      1.00000
    246      -2.0303      1.00000
    247      -1.9871      1.00000
    248      -1.9517      1.00000
    249      -1.9496      1.00000
    250      -1.9449      1.00000
    251      -1.9376      1.00000
    252      -1.9272      1.00000
    253      -1.9244      1.00000
    254      -1.9181      1.00000
    255      -1.9119      1.00000
    256      -1.9064      1.00000
    257      -1.9032      1.00000
    258      -1.8788      1.00000
    259      -1.8779      1.00000
    260      -1.8472      1.00000
    261      -1.8156      1.00000
    262      -1.8147      1.00000
    263      -1.8135      1.00000
    264      -1.7971      1.00000
    265      -1.7671      1.00000
    266      -1.7583      1.00000
    267      -1.7326      1.00000
    268      -1.6913      1.00000
    269      -1.6571      1.00000
    270      -1.6512      1.00000
    271      -1.6343      1.00000
    272      -1.6300      1.00000
    273      -1.6244      1.00000
    274      -1.5042      1.00000
    275      -1.4494      1.00000
    276      -1.4338      1.00000
    277      -1.4009      1.00000
    278      -1.3785      1.00000
    279      -1.3694      1.00000
    280      -1.3510      1.00000
    281      -1.3268      1.00000
    282      -1.3147      1.00000
    283      -1.2874      1.00000
    284      -1.2860      1.00000
    285      -1.2736      1.00000
    286      -1.2683      1.00000
    287      -1.2530      1.00000
    288      -1.2495      1.00000
    289      -1.2270      1.00000
    290      -1.2224      1.00000
    291      -1.2189      1.00000
    292      -1.2147      1.00000
    293      -1.1928      1.00000
    294      -1.1772      1.00000
    295      -1.1668      1.00000
    296      -1.1451      1.00000
    297      -1.1417      1.00000
    298      -1.1351      1.00000
    299      -1.1190      1.00000
    300      -1.1181      1.00000
    301      -1.0862      1.00000
    302      -1.0803      1.00000
    303      -1.0791      1.00000
    304      -1.0677      1.00000
    305      -1.0435      1.00000
    306      -1.0394      1.00000
    307      -1.0367      1.00000
    308      -1.0273      1.00000
    309      -1.0152      1.00000
    310      -1.0079      1.00000
    311      -0.9977      1.00000
    312      -0.9883      1.00000
    313      -0.9328      1.00000
    314      -0.9106      1.00000
    315      -0.9096      1.00000
    316      -0.8851      1.00000
    317      -0.8693      1.00000
    318      -0.8219      1.00000
    319      -0.8215      1.00000
    320      -0.7648      1.00000
    321      -0.7369      1.00000
    322      -0.6905      1.00000
    323      -0.5870      1.00000
    324      -0.5755      1.00000
    325      -0.5585      1.00000
    326      -0.3535      1.00000
    327      -0.2675      1.00000
    328      -0.2443      1.00000
    329      -0.2415      1.00000
    330      -0.2198      1.00000
    331      -0.2122      1.00000
    332      -0.1825      1.00000
    333      -0.1643      1.00000
    334      -0.1396      1.00000
    335      -0.1285      1.00000
    336      -0.1253      1.00000
    337      -0.1250      1.00000
    338      -0.1213      1.00000
    339      -0.1139      1.00000
    340      -0.0956      1.00000
    341      -0.0357      1.00000
    342      -0.0171      1.00000
    343       0.0187      1.00000
    344       0.0421      1.00000
    345       0.0945      1.00000
    346       0.1577      1.00000
    347       0.2078      1.00000
    348       0.3387      1.00000
    349       0.3823      1.00000
    350       0.3979      1.00000
    351       0.4258      1.00000
    352       0.4459      1.00000
    353       0.4466      1.00000
    354       0.4500      1.00000
    355       0.4542      1.00000
    356       0.4692      1.00000
    357       0.4849      1.00000
    358       0.4950      1.00000
    359       0.5381      1.00000
    360       0.5474      1.00000
    361       0.5547      1.00000
    362       0.5720      1.00000
    363       0.5892      1.00000
    364       0.6212      1.00000
    365       0.6679      1.00000
    366       0.6970      1.00000
    367       0.7161      1.00000
    368       0.7190      1.00000
    369       0.7899      1.00000
    370       0.7946      1.00000
    371       0.7974      1.00000
    372       0.8676      1.00000
    373       0.8702      1.00000
    374       0.9296      1.00000
    375       0.9710      1.00000
    376       1.0803      1.00000
    377       1.1022      1.00000
    378       1.1391      1.00000
    379       1.1701      1.00000
    380       1.1733      1.00000
    381       1.1782      1.00000
    382       1.2026      1.00000
    383       1.2348      1.00000
    384       1.2616      1.00000
    385       1.2618      1.00000
    386       1.2641      1.00000
    387       1.2717      1.00000
    388       1.2841      1.00000
    389       1.2988      1.00000
    390       1.3233      1.00000
    391       1.3237      1.00000
    392       1.3296      1.00000
    393       1.3304      1.00000
    394       1.3587      1.00000
    395       1.3762      1.00000
    396       1.3821      1.00000
    397       1.3903      1.00000
    398       1.4162      1.00000
    399       1.4536      1.00000
    400       1.4705      1.00000
    401       1.4766      1.00000
    402       1.5089      1.00000
    403       1.5478      1.00000
    404       1.5522      1.00000
    405       1.5805      1.00000
    406       1.5961      1.00000
    407       1.6287      1.00000
    408       1.6929      1.00000
    409       1.7022      1.00000
    410       1.7259      1.00000
    411       1.7779      1.00000
    412       1.8517      1.00000
    413       1.8651      1.00000
    414       1.9074      1.00000
    415       1.9121      1.00000
    416       1.9216      1.00000
    417       1.9987      1.00000
    418       2.0078      1.00000
    419       2.0145      1.00000
    420       2.0482      1.00000
    421       2.0936      1.00000
    422       2.0983      1.00000
    423       2.1220      1.00000
    424       2.1534      1.00000
    425       4.6886      0.00000
    426       4.7398      0.00000
    427       4.7599      0.00000
    428       4.7837      0.00000
    429       5.9120      0.00000
    430       6.2693      0.00000
    431       6.3731      0.00000
    432       6.7134      0.00000
    433       6.8104      0.00000
    434       6.8379      0.00000
    435       6.8512      0.00000
    436       6.8862      0.00000
    437       6.9057      0.00000
    438       6.9247      0.00000
    439       6.9250      0.00000
    440       6.9272      0.00000
    441       6.9974      0.00000
    442       7.0223      0.00000
    443       7.0284      0.00000
    444       7.0302      0.00000
    445       7.0429      0.00000
    446       7.0599      0.00000
    447       7.0804      0.00000
    448       7.0915      0.00000
    449       7.1185      0.00000
    450       7.1335      0.00000
    451       7.1337      0.00000
    452       7.1526      0.00000
    453       7.1549      0.00000
    454       7.1553      0.00000
    455       7.1935      0.00000
    456       7.2092      0.00000
    457       7.2201      0.00000
    458       7.2595      0.00000
    459       7.2607      0.00000
    460       7.2617      0.00000
    461       7.2734      0.00000
    462       7.2862      0.00000
    463       7.2889      0.00000
    464       7.3182      0.00000
    465       7.3407      0.00000
    466       7.3464      0.00000
    467       7.3473      0.00000
    468       7.3775      0.00000
    469       7.3910      0.00000
    470       7.4212      0.00000
    471       7.4428      0.00000
    472       7.4491      0.00000
    473       7.4591      0.00000
    474       7.4616      0.00000
    475       7.4691      0.00000
    476       7.4902      0.00000
    477       7.4972      0.00000
    478       7.5027      0.00000
    479       7.5077      0.00000
    480       7.5097      0.00000
    481       7.5162      0.00000
    482       7.5229      0.00000
    483       7.5389      0.00000
    484       7.5646      0.00000
    485       7.5687      0.00000
    486       7.6021      0.00000
    487       7.6616      0.00000
    488       7.6784      0.00000
    489       7.7052      0.00000
    490       7.7253      0.00000
    491       7.7659      0.00000
    492       7.7680      0.00000
    493       7.7689      0.00000
    494       7.7862      0.00000
    495       7.7880      0.00000
    496       7.8629      0.00000
    497       7.8744      0.00000
    498       7.8962      0.00000
    499       7.9053      0.00000
    500       7.9131      0.00000
    501       7.9191      0.00000
    502       7.9493      0.00000
    503       7.9949      0.00000
    504       8.0106      0.00000
    505       8.0529      0.00000
    506       8.0657      0.00000
    507       8.1555      0.00000
    508       8.1906      0.00000
    509       8.2059      0.00000
    510       8.2631      0.00000
    511       8.2659      0.00000
    512       8.3099      0.00000
    513       8.3258      0.00000
    514       8.3521      0.00000
    515       8.3566      0.00000
    516       8.3604      0.00000
    517       8.3975      0.00000
    518       8.4052      0.00000
    519       8.4079      0.00000
    520       8.4184      0.00000
    521       8.4224      0.00000
    522       8.4419      0.00000
    523       8.4701      0.00000
    524       8.4897      0.00000
    525       8.4993      0.00000
    526       8.5345      0.00000
    527       8.6114      0.00000
    528       8.6227      0.00000
    529       8.6643      0.00000
    530       8.6692      0.00000
    531       8.6908      0.00000
    532       8.7488      0.00000
    533       8.7748      0.00000
    534       8.7804      0.00000
    535       8.8503      0.00000
    536       8.9205      0.00000
    537       9.0726      0.00000
    538       9.0875      0.00000
    539       9.1140      0.00000
    540       9.1376      0.00000
    541       9.1409      0.00000
    542       9.2096      0.00000
    543       9.2214      0.00000
    544       9.2556      0.00000
    545       9.2863      0.00000
    546       9.5978      0.00000
    547       9.6396      0.00000
    548       9.7009      0.00000
    549       9.7482      0.00000
    550       9.7602      0.00000
    551       9.7680      0.00000
    552       9.7761      0.00000
    553       9.8138      0.00000
    554       9.8264      0.00000
    555       9.8432      0.00000
    556       9.8438      0.00000
    557       9.8570      0.00000
    558       9.8954      0.00000
    559       9.9592      0.00000
    560       9.9976      0.00000
    561      10.0092      0.00000
    562      10.0374      0.00000
    563      10.0426      0.00000
    564      10.0516      0.00000
    565      10.0625      0.00000
    566      10.0843      0.00000
    567      10.1096      0.00000
    568      10.1520      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
 -4.755 -19.263   0.014   0.012  -0.000  -0.016  -0.011   0.000
-19.263   7.219   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.167   0.013  -0.000   7.559  -0.010   0.000
  0.012   0.003   0.013 -23.230   0.000  -0.010   7.602  -0.000
 -0.000  -0.000  -0.000   0.000 -23.239   0.000  -0.000   7.609
 -0.016   0.002   7.559  -0.010   0.000   6.379   0.004  -0.000
 -0.011   0.002  -0.010   7.602  -0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000  -0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.756 -19.260   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.260   7.217   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.166   0.013  -0.000   7.559  -0.010   0.000
  0.012   0.002   0.013 -23.229   0.000  -0.010   7.602  -0.000
 -0.000  -0.000  -0.000   0.000 -23.238   0.000  -0.000   7.608
 -0.017   0.002   7.559  -0.010   0.000   6.379   0.004  -0.000
 -0.011   0.002  -0.010   7.602  -0.000   0.004   6.365  -0.000
  0.000  -0.000   0.000  -0.000   7.608  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.006   0.006   0.024   0.012  -0.000  -0.010  -0.008   0.000
 -0.007  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.011  -0.014   0.008   0.000   0.009  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.016  -0.008  -0.000  -0.022   0.000  -0.014   0.007
 -0.138   1.529  -0.003  -0.001   0.000  -0.039  -0.002   0.000  -0.003   0.197  -0.201   0.001  -0.152   0.002  -0.121   0.123
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.033  -0.000   0.062  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.057  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.429   0.072   0.001   0.151  -0.001   0.270  -0.041
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.034  -0.001   0.276  -0.000   0.024  -0.019
  0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.002   0.001  -0.001   0.320  -0.001  -0.001  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.002   2.833  -0.005   0.005   0.199   0.016  -1.679   0.003  -0.003
  0.016   0.197  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.905  -0.251  -0.003  -0.536   0.003  -2.425   0.144
 -0.008  -0.201   0.015   0.013  -0.000   0.072   0.034  -0.001   0.005  -0.251   8.560   0.005   0.237  -0.003   0.142  -5.554
 -0.000   0.001   0.000  -0.000   0.051   0.001  -0.001   0.320   0.199  -0.003   0.005   3.297   0.004  -0.124   0.002  -0.003
 -0.022  -0.152   0.033   0.057  -0.000   0.151   0.276  -0.001   0.016  -0.536   0.237   0.004   9.943  -0.011   0.341  -0.142
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.679   0.003  -0.003  -0.124  -0.011   0.998  -0.002   0.002
 -0.014  -0.121   0.062   0.003  -0.000   0.270   0.024  -0.001   0.003  -2.425   0.142   0.002   0.341  -0.002   1.528  -0.088
  0.007   0.123  -0.012  -0.012   0.000  -0.041  -0.019   0.001  -0.003   0.144  -5.554  -0.003  -0.142   0.002  -0.088   3.649
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.212  -0.125   0.002  -0.003  -2.093  -0.003   0.079  -0.001   0.002
  0.020   0.084  -0.027  -0.050   0.000  -0.095  -0.194   0.000  -0.011   0.340  -0.142  -0.003  -6.547   0.007  -0.226   0.090
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.030  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.656  10.196
    2        2.226   6.314   1.656  10.196
    3        2.234   6.325   1.648  10.207
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.165
    6        2.234   6.325   1.648  10.207
    7        2.230   6.319   1.617  10.165
    8        2.230   6.319   1.617  10.166
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.238   6.340   1.648  10.227
   12        2.230   6.319   1.620  10.168
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.168
   17        2.229   6.317   1.618  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.175
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.321   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.175
   26        2.231   6.322   1.619  10.172
   27        2.234   6.324   1.633  10.192
   28        2.229   6.319   1.619  10.168
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.184
   31        2.230   6.319   1.620  10.169
   32        2.230   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.168
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.153
   39        1.576   3.551   0.000   5.126
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.126
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.892
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.128
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.141
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.576   3.554   0.000   5.131
   83        1.576   3.554   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.576   3.554   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.553   0.000   5.129
   92        1.576   3.553   0.000   5.129
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.553   0.000   5.129
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.125
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.125
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.649  57.033 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.741
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.385  -0.235   3.208
 
    CHARGE:  cpu time    0.1237: real time    0.1237
    FORLOC:  cpu time    0.0328: real time    0.0329
    FORHF :  cpu time  113.2785: real time  116.7074
    FORNL :  cpu time    0.7803: real time    0.8108
    STRESS:  cpu time    2.3865: real time    2.5353
    FORCOR:  cpu time    0.3447: real time    0.3501
    FORHAR:  cpu time    0.0451: real time    0.0457
    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  -21674.13479-21534.45092-14636.44367    -3.36279     0.63068     2.56371
  Hartree  7185.70739  7206.27459 11742.14888    -1.92423     0.35287     1.41762
  E(xc)   -3309.33368 -3309.54881 -3308.25765    -0.00196     0.00076     0.00296
  Local     165.87869    43.48322-11319.35106     5.12767    -0.98019    -3.97345
  n-local -1025.33273 -1019.63424 -1022.39576     0.03778    -0.00575    -0.04122
  augment  2313.48439  2309.72855  2305.11939    -0.00412     0.00536     0.02211
  Kinetic 15846.83405 15812.39523 15744.67144     0.17449     0.00622     0.04992
  Fock    -2678.07428 -2678.80670 -2680.21417     0.01644    -0.03007    -0.04531
  -------------------------------------------------------------------------------------
  Total      -5.72774    -1.31586    -5.47936     0.06328    -0.02012    -0.00365
  in kB      -7.47406    -1.71705    -7.14996     0.08257    -0.02625    -0.00477
  external pressure =       -5.45 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
 -----------------------------------------------------------------------------------------------
   0.344E+00 0.107E+03 -.368E+02   -.345E+00 -.107E+03 0.372E+02   0.205E-02 -.124E+01 -.408E+00   -.299E-03 -.551E-02 0.350E-02
   -.570E+00 -.107E+03 -.368E+02   0.571E+00 0.107E+03 0.372E+02   -.355E-02 0.123E+01 -.408E+00   0.180E-03 0.596E-02 0.330E-02
   0.134E+03 0.382E+00 -.234E+02   -.134E+03 -.382E+00 0.230E+02   0.355E+00 0.181E-01 -.357E+00   0.281E-02 0.478E-03 -.492E-02
   0.234E+02 0.492E+02 0.932E+00   -.234E+02 -.490E+02 -.960E+00   -.814E-01 0.189E+00 0.823E-01   -.240E-02 -.509E-02 -.101E-03
   0.232E+02 -.491E+02 0.716E+00   -.233E+02 0.489E+02 -.732E+00   -.100E+00 -.178E+00 0.800E-01   -.201E-02 0.765E-02 -.535E-03
   -.134E+03 -.251E+00 -.233E+02   0.133E+03 0.253E+00 0.230E+02   -.354E+00 -.111E-01 -.360E+00   -.264E-02 -.101E-02 -.533E-02
   -.232E+02 0.490E+02 0.825E+00   0.232E+02 -.488E+02 -.838E+00   0.990E-01 0.178E+00 0.795E-01   0.214E-02 -.725E-02 -.776E-03
   -.233E+02 -.491E+02 0.919E+00   0.234E+02 0.489E+02 -.944E+00   0.829E-01 -.176E+00 0.784E-01   0.276E-02 0.538E-02 0.357E-04
   -.559E+00 -.201E+03 -.970E+02   0.532E+00 0.201E+03 0.985E+02   -.202E-01 -.901E+00 0.248E+01   -.921E-03 0.783E-02 -.136E-02
   0.384E+00 0.201E+03 -.970E+02   -.360E+00 -.201E+03 0.986E+02   0.562E-02 0.904E+00 0.247E+01   -.231E-04 -.822E-02 -.753E-03
   -.168E+00 -.532E-01 -.114E+02   0.168E+00 0.526E-01 0.121E+02   -.616E-02 0.643E-03 0.304E+00   -.446E-03 0.655E-03 -.515E-02
   0.474E+02 -.464E+02 -.503E+02   -.477E+02 0.462E+02 0.500E+02   -.216E+00 -.101E+00 -.386E+00   0.720E-03 0.615E-02 -.301E-02
   0.483E+02 0.454E+02 -.505E+02   -.486E+02 -.452E+02 0.502E+02   -.758E-01 0.454E-01 -.381E+00   -.101E-02 -.574E-02 -.264E-02
   0.139E+02 -.477E+00 -.178E+02   -.139E+02 0.466E+00 0.177E+02   -.856E-01 -.882E-02 -.127E+00   -.706E-03 0.630E-03 -.127E-02
   -.483E+02 -.455E+02 -.506E+02   0.486E+02 0.453E+02 0.502E+02   0.720E-01 -.464E-01 -.380E+00   0.217E-02 0.501E-02 -.332E-02
   -.475E+02 0.464E+02 -.504E+02   0.478E+02 -.462E+02 0.500E+02   0.200E+00 0.107E+00 -.384E+00   0.588E-03 -.689E-02 -.257E-02
   -.143E+02 0.216E+00 -.176E+02   0.143E+02 -.203E+00 0.175E+02   0.746E-01 0.666E-02 -.126E+00   0.113E-02 0.723E-03 -.192E-02
   0.305E+02 -.499E+02 0.740E+01   -.309E+02 0.494E+02 -.694E+01   -.514E+00 -.363E+00 0.224E+00   -.344E-02 0.545E-02 0.715E-03
   0.298E+02 0.500E+02 0.755E+01   -.303E+02 -.495E+02 -.704E+01   -.502E+00 0.378E+00 0.230E+00   -.467E-02 -.728E-02 -.311E-03
   0.664E+01 0.119E-01 0.102E+02   -.672E+01 -.169E-01 -.102E+02   -.124E+00 0.321E-01 0.237E-01   -.191E-02 0.548E-04 -.190E-03
   0.439E+00 -.207E+02 0.564E+01   -.433E+00 0.205E+02 -.552E+01   -.257E-01 -.212E+00 0.110E+00   0.112E-02 0.330E-02 0.246E-02
   -.261E+00 0.205E+02 0.557E+01   0.253E+00 -.203E+02 -.544E+01   0.193E-01 0.194E+00 0.109E+00   0.267E-03 -.406E-02 0.251E-02
   0.770E+00 -.273E+00 0.681E+01   -.779E+00 0.271E+00 -.677E+01   0.552E-01 -.219E-01 0.957E-01   0.205E-04 0.145E-02 -.124E-02
   -.299E+02 -.499E+02 0.757E+01   0.303E+02 0.494E+02 -.707E+01   0.493E+00 -.379E+00 0.230E+00   0.390E-02 0.587E-02 0.276E-04
   -.305E+02 0.499E+02 0.733E+01   0.309E+02 -.494E+02 -.686E+01   0.511E+00 0.370E+00 0.220E+00   0.306E-02 -.640E-02 0.645E-03
   -.681E+01 0.710E-01 0.984E+01   0.691E+01 -.715E-01 -.985E+01   0.124E+00 -.211E-02 0.134E-01   0.107E-02 0.133E-02 0.248E-03
   0.149E+03 0.166E+00 0.220E+03   -.149E+03 -.171E+00 -.220E+03   0.667E+00 0.979E-02 0.114E+01   -.475E-02 -.128E-02 0.336E-03
   0.371E+02 0.603E+02 0.268E+02   -.372E+02 -.602E+02 -.270E+02   -.646E-01 -.633E-01 -.234E+00   -.432E-02 -.439E-02 0.478E-02
   0.373E+02 -.606E+02 0.271E+02   -.373E+02 0.606E+02 -.272E+02   -.505E-01 0.491E-01 -.234E+00   -.450E-02 0.546E-02 0.569E-02
   0.163E-01 0.215E+00 0.503E+02   -.157E-01 -.216E+00 -.499E+02   -.408E-03 0.235E-02 0.680E+00   0.253E-03 -.729E-03 -.351E-03
   0.280E-01 0.220E+02 0.168E+02   -.313E-01 -.220E+02 -.168E+02   -.669E-02 0.228E-01 0.380E-01   0.636E-03 -.418E-02 0.315E-02
   0.451E+00 -.218E+02 0.170E+02   -.449E+00 0.219E+02 -.170E+02   0.747E-02 -.167E-01 0.407E-01   -.550E-03 0.523E-02 0.307E-02
   -.149E+03 -.364E-01 0.220E+03   0.149E+03 0.414E-01 -.220E+03   -.667E+00 -.928E-02 0.114E+01   0.465E-02 0.137E-03 0.659E-03
   -.374E+02 0.605E+02 0.271E+02   0.375E+02 -.605E+02 -.273E+02   0.515E-01 -.491E-01 -.233E+00   0.443E-02 -.468E-02 0.538E-02
   -.372E+02 -.603E+02 0.268E+02   0.373E+02 0.603E+02 -.270E+02   0.654E-01 0.629E-01 -.239E+00   0.399E-02 0.458E-02 0.582E-02
   -.654E-01 0.136E-01 -.112E+03   0.720E-01 -.862E-02 0.113E+03   -.500E-02 -.426E-02 -.746E+00   -.343E-03 -.398E-03 0.217E-02
   0.847E+00 0.360E+02 0.770E+02   -.935E+00 -.353E+02 -.837E+02   0.802E-01 -.540E+00 0.589E+01   -.775E-03 -.241E-02 -.189E-02
   -.105E+01 -.360E+02 0.771E+02   0.116E+01 0.354E+02 -.838E+02   -.945E-01 0.537E+00 0.590E+01   -.603E-04 0.250E-02 -.225E-02
   0.360E+02 0.792E+00 0.837E+02   -.354E+02 -.877E+00 -.920E+02   -.590E+00 0.706E-01 0.724E+01   0.305E-02 0.109E-02 -.327E-02
   0.428E+01 0.167E+02 0.861E+02   -.354E+01 -.166E+02 -.931E+02   -.635E+00 -.532E-01 0.608E+01   -.210E-02 -.195E-02 -.208E-02
   0.417E+01 -.156E+02 0.861E+02   -.342E+01 0.154E+02 -.931E+02   -.650E+00 0.156E+00 0.606E+01   -.219E-02 0.370E-02 -.189E-02
   -.361E+02 -.711E+00 0.837E+02   0.355E+02 0.791E+00 -.920E+02   0.579E+00 -.668E-01 0.723E+01   -.266E-02 -.152E-02 -.399E-02
   -.422E+01 0.157E+02 0.861E+02   0.347E+01 -.155E+02 -.930E+02   0.648E+00 -.153E+00 0.606E+01   0.247E-02 -.384E-02 -.197E-02
   -.431E+01 -.166E+02 0.862E+02   0.358E+01 0.166E+02 -.932E+02   0.633E+00 0.608E-01 0.608E+01   0.229E-02 0.216E-02 -.292E-02
   0.184E+00 -.310E+03 -.213E+03   -.243E+00 0.328E+03 0.229E+03   0.521E-01 -.155E+02 -.140E+02   -.673E-03 0.278E-02 0.556E-02
   -.281E+00 0.310E+03 -.213E+03   0.339E+00 -.328E+03 0.229E+03   -.515E-01 0.155E+02 -.140E+02   0.644E-03 -.312E-02 0.610E-02
   -.497E-01 0.948E-01 -.120E+03   0.512E-01 -.103E+00 0.127E+03   -.144E-02 0.566E-02 -.676E+01   -.953E-04 0.153E-03 0.768E-04
   0.644E+02 -.207E+02 -.105E+03   -.664E+02 0.197E+02 0.112E+03   0.174E+01 0.899E+00 -.600E+01   0.506E-02 0.306E-02 -.254E-02
   0.649E+02 0.197E+02 -.104E+03   -.670E+02 -.185E+02 0.111E+03   0.180E+01 -.101E+01 -.598E+01   0.529E-02 -.254E-02 -.150E-02
   0.516E+01 -.370E+00 -.993E+02   -.517E+01 0.407E+00 0.106E+03   0.130E-01 -.369E-01 -.595E+01   -.457E-02 0.101E-02 -.334E-02
   -.649E+02 -.199E+02 -.104E+03   0.670E+02 0.188E+02 0.111E+03   -.180E+01 0.990E+00 -.597E+01   -.529E-02 0.235E-02 -.206E-02
   -.644E+02 0.207E+02 -.105E+03   0.664E+02 -.197E+02 0.112E+03   -.175E+01 -.902E+00 -.600E+01   -.484E-02 -.347E-02 -.310E-02
   -.514E+01 0.199E+00 -.996E+02   0.514E+01 -.216E+00 0.106E+03   -.118E-01 0.156E-01 -.598E+01   0.457E-02 -.589E-03 -.346E-02
   -.657E-01 0.111E-01 0.150E+03   0.687E-01 -.102E-01 -.152E+03   -.181E-02 -.431E-03 0.162E+01   -.179E-03 -.329E-03 -.430E-02
   0.263E+00 0.484E+02 -.747E+02   -.285E+00 -.484E+02 0.818E+02   0.184E-01 0.607E-01 -.620E+01   -.296E-03 0.144E-02 0.343E-02
   -.401E+00 -.484E+02 -.747E+02   0.424E+00 0.485E+02 0.818E+02   -.175E-01 -.619E-01 -.620E+01   -.741E-04 -.130E-02 0.383E-02
   0.395E+02 0.248E+00 -.462E+02   -.386E+02 -.271E+00 0.502E+02   -.781E+00 0.217E-01 -.342E+01   -.423E-02 0.916E-04 -.416E-03
   0.160E+02 0.150E+02 -.936E+02   -.164E+02 -.148E+02 0.101E+03   0.358E+00 -.173E+00 -.657E+01   -.140E-02 -.414E-02 0.175E-02
   0.156E+02 -.151E+02 -.935E+02   -.160E+02 0.149E+02 0.101E+03   0.316E+00 0.167E+00 -.657E+01   -.184E-02 0.477E-02 0.211E-02
   -.394E+02 -.159E+00 -.463E+02   0.385E+02 0.182E+00 0.502E+02   0.785E+00 -.211E-01 -.342E+01   0.448E-02 -.770E-03 -.381E-03
   -.156E+02 0.151E+02 -.935E+02   0.160E+02 -.149E+02 0.101E+03   -.313E+00 -.170E+00 -.659E+01   0.210E-02 -.421E-02 0.181E-02
   -.158E+02 -.150E+02 -.935E+02   0.162E+02 0.148E+02 0.101E+03   -.350E+00 0.177E+00 -.657E+01   0.138E-02 0.428E-02 0.243E-02
   0.264E+03 0.347E+00 0.123E+03   -.282E+03 -.432E+00 -.135E+03   0.155E+02 0.749E-01 0.106E+02   0.280E-02 -.423E-03 -.544E-02
   0.292E+02 0.373E+02 0.103E+03   -.297E+02 -.367E+02 -.111E+03   0.459E+00 -.500E+00 0.672E+01   -.121E-02 -.342E-02 0.119E-02
   0.294E+02 -.379E+02 0.103E+03   -.299E+02 0.373E+02 -.111E+03   0.471E+00 0.484E+00 0.673E+01   -.112E-02 0.471E-02 0.224E-02
   0.467E-01 0.326E-01 0.769E+02   -.478E-01 -.329E-01 -.807E+02   0.619E-03 0.226E-03 0.331E+01   0.253E-03 -.304E-03 0.271E-02
   -.150E+00 0.274E+02 0.101E+03   0.165E+00 -.284E+02 -.109E+03   -.119E-01 0.834E+00 0.635E+01   0.711E-03 0.379E-02 -.362E-03
   0.359E+00 -.274E+02 0.101E+03   -.383E+00 0.283E+02 -.108E+03   0.182E-01 -.829E+00 0.633E+01   -.553E-03 -.365E-02 -.168E-03
   -.264E+03 -.330E+00 0.123E+03   0.282E+03 0.410E+00 -.135E+03   -.155E+02 -.700E-01 0.106E+02   -.294E-02 -.380E-03 -.558E-02
   -.295E+02 0.378E+02 0.103E+03   0.300E+02 -.373E+02 -.111E+03   -.470E+00 -.486E+00 0.673E+01   0.108E-02 -.460E-02 0.215E-02
   -.292E+02 -.372E+02 0.103E+03   0.297E+02 0.366E+02 -.111E+03   -.453E+00 0.510E+00 0.673E+01   0.104E-02 0.346E-02 0.144E-02
   0.313E+02 -.361E+02 0.145E+03   -.309E+02 0.361E+02 -.152E+03   -.292E+00 0.169E-01 0.627E+01   -.677E-02 0.241E-02 0.201E-02
   0.312E+02 0.360E+02 0.145E+03   -.308E+02 -.360E+02 -.152E+03   -.294E+00 -.350E-01 0.625E+01   -.508E-02 -.293E-02 0.644E-03
   0.698E+01 0.184E+00 0.109E+03   -.668E+01 -.208E+00 -.116E+03   -.271E+00 0.176E-01 0.621E+01   -.341E-02 0.119E-02 0.326E-02
   -.410E-01 -.807E+01 0.112E+03   0.501E-01 0.796E+01 -.119E+03   -.931E-02 0.963E-01 0.638E+01   0.665E-03 0.317E-02 0.459E-03
   0.966E-01 0.790E+01 0.112E+03   -.101E+00 -.777E+01 -.119E+03   0.487E-02 -.111E+00 0.638E+01   -.421E-03 -.338E-02 0.297E-03
   0.140E+00 -.160E+00 0.107E+03   -.139E+00 0.171E+00 -.114E+03   0.585E-04 -.118E-01 0.629E+01   -.356E-03 0.854E-03 0.446E-02
   -.312E+02 -.361E+02 0.145E+03   0.309E+02 0.361E+02 -.152E+03   0.292E+00 0.319E-01 0.625E+01   0.486E-02 0.211E-02 0.133E-02
   -.313E+02 0.362E+02 0.145E+03   0.310E+02 -.361E+02 -.152E+03   0.293E+00 -.154E-01 0.627E+01   0.668E-02 -.245E-02 0.224E-02
   -.702E+01 -.168E+00 0.109E+03   0.671E+01 0.190E+00 -.116E+03   0.278E+00 -.161E-01 0.623E+01   0.310E-02 -.446E-03 0.380E-02
   0.227E+02 -.112E+00 -.111E+03   -.228E+02 0.130E+00 0.121E+03   0.119E+00 -.143E-01 -.860E+01   -.205E-02 -.380E-03 -.190E-02
   0.716E+01 0.120E+02 -.846E+02   -.695E+01 -.112E+02 0.912E+02   -.182E+00 -.729E+00 -.568E+01   -.891E-03 -.387E-02 0.263E-03
   0.721E+01 -.126E+02 -.846E+02   -.701E+01 0.118E+02 0.911E+02   -.177E+00 0.676E+00 -.568E+01   -.141E-02 0.471E-02 -.306E-03
   -.962E-02 0.384E+00 -.110E+03   0.126E-01 -.422E+00 0.119E+03   -.318E-02 0.319E-01 -.771E+01   0.320E-03 -.255E-03 0.236E-02
   0.231E+00 0.595E+01 -.932E+02   -.254E+00 -.557E+01 0.100E+03   0.213E-01 -.329E+00 -.610E+01   0.230E-03 -.178E-02 0.174E-02
   0.211E+00 -.524E+01 -.935E+02   -.219E+00 0.477E+01 0.100E+03   0.539E-02 0.405E+00 -.612E+01   0.189E-03 0.280E-02 0.201E-02
   -.227E+02 0.139E+00 -.111E+03   0.228E+02 -.148E+00 0.120E+03   -.119E+00 0.569E-02 -.860E+01   0.172E-02 -.392E-03 -.160E-02
   -.718E+01 0.124E+02 -.847E+02   0.697E+01 -.116E+02 0.912E+02   0.189E+00 -.690E+00 -.569E+01   0.109E-02 -.426E-02 0.344E-04
   -.712E+01 -.124E+02 -.847E+02   0.690E+01 0.115E+02 0.912E+02   0.192E+00 0.706E+00 -.568E+01   0.408E-03 0.380E-02 0.115E-02
   0.439E+02 -.403E+02 -.137E+03   -.453E+02 0.401E+02 0.144E+03   0.122E+01 0.159E+00 -.630E+01   -.141E-02 0.920E-02 -.243E-02
   0.416E+02 0.397E+02 -.137E+03   -.427E+02 -.395E+02 0.144E+03   0.979E+00 -.199E+00 -.631E+01   -.150E-02 -.815E-02 -.774E-03
   0.857E+01 0.432E+00 -.109E+03   -.918E+01 -.469E+00 0.117E+03   0.540E+00 0.324E-01 -.651E+01   -.156E-02 0.527E-04 -.304E-02
   0.148E+01 -.726E+01 -.119E+03   -.164E+01 0.679E+01 0.128E+03   0.137E+00 0.411E+00 -.714E+01   0.659E-03 0.465E-02 -.967E-03
   -.117E+01 0.720E+01 -.120E+03   0.130E+01 -.673E+01 0.128E+03   -.112E+00 -.416E+00 -.713E+01   0.622E-04 -.512E-02 -.586E-03
   0.367E+00 -.108E+00 -.107E+03   -.396E+00 0.115E+00 0.115E+03   0.287E-01 -.734E-02 -.657E+01   -.354E-03 0.717E-03 -.487E-03
   -.415E+02 -.397E+02 -.137E+03   0.426E+02 0.394E+02 0.144E+03   -.959E+00 0.204E+00 -.631E+01   0.139E-02 0.758E-02 -.113E-02
   -.436E+02 0.403E+02 -.137E+03   0.450E+02 -.401E+02 0.144E+03   -.119E+01 -.155E+00 -.630E+01   0.112E-02 -.963E-02 -.214E-02
   -.837E+01 -.438E+00 -.109E+03   0.896E+01 0.469E+00 0.117E+03   -.519E+00 -.273E-01 -.648E+01   0.119E-02 0.103E-02 -.296E-02
   0.269E-01 -.413E+02 0.604E+02   -.401E-01 0.427E+02 -.640E+02   0.105E-01 -.126E+01 0.314E+01   -.257E-03 -.504E-03 0.212E-02
   -.666E-01 0.413E+02 0.604E+02   0.784E-01 -.428E+02 -.641E+02   -.924E-02 0.126E+01 0.315E+01   -.350E-03 -.203E-03 0.202E-02
   -.340E+00 0.405E-01 0.102E+03   0.378E+00 -.472E-01 -.109E+03   -.344E-01 0.553E-02 0.619E+01   -.419E-03 0.746E-03 -.367E-03
   0.222E+02 -.202E+02 0.106E+03   -.230E+02 0.210E+02 -.115E+03   0.738E+00 -.655E+00 0.734E+01   -.238E-02 0.151E-02 -.713E-03
   0.224E+02 0.201E+02 0.106E+03   -.232E+02 -.208E+02 -.115E+03   0.735E+00 0.629E+00 0.736E+01   -.366E-02 -.139E-02 -.178E-02
   0.783E+01 -.138E+00 0.102E+03   -.803E+01 0.143E+00 -.109E+03   0.187E+00 -.521E-02 0.648E+01   0.684E-03 0.640E-03 -.152E-02
   -.223E+02 -.202E+02 0.107E+03   0.231E+02 0.209E+02 -.115E+03   -.729E+00 -.637E+00 0.736E+01   0.415E-02 0.625E-03 -.203E-02
   -.222E+02 0.202E+02 0.106E+03   0.230E+02 -.210E+02 -.115E+03   -.732E+00 0.646E+00 0.734E+01   0.286E-02 -.205E-02 -.687E-03
   -.905E+01 -.371E-01 0.101E+03   0.939E+01 0.418E-01 -.109E+03   -.306E+00 -.565E-02 0.642E+01   -.823E-03 0.106E-02 -.142E-02
 -----------------------------------------------------------------------------------------------
   -.869E-02 -.189E-01 0.146E+02   0.959E-13 -.345E-12 0.753E-12   -.266E-02 0.396E-01 -.255E+01   -.647E-03 0.247E-03 -.397E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00072      5.63974      2.38702        -0.004419      0.013569      0.002821
     -0.00078      9.45528      2.38703         0.003589     -0.012636      0.004880
      3.82683      1.88865      2.34727        -0.010163     -0.007648      0.003484
      3.77164      5.66802      2.40114        -0.003900      0.000774     -0.009412
      3.77046      9.42994      2.40121        -0.007516     -0.003093     -0.006799
      7.49451      1.88556      2.34737         0.011746      0.008494      0.002673
      7.55087      5.66540      2.40134         0.010190      0.005417     -0.008006
      7.54950      9.42814      2.40124         0.007292     -0.002560     -0.010754
     -0.00401     -0.08057      0.11497         0.003534      0.011716      0.001420
      0.00336      3.85474      0.11447        -0.010002     -0.011854     -0.001856
     -0.00028      7.54769     -0.01059         0.001526      0.001589     -0.014429
      3.75458     -0.01080     -0.01919        -0.007498     -0.006481      0.010522
      3.76256      3.78331     -0.01958         0.002300      0.006966      0.005239
      3.77388      7.54718     -0.00433        -0.007407      0.002550      0.000578
      7.55811     -0.00933     -0.01964         0.003836     -0.007729      0.010852
      7.56612      3.78475     -0.01924         0.006856      0.008669      0.009998
      7.54807      7.54801     -0.00351         0.002302      0.001816      0.003056
      1.85146     -0.02907      7.20191        -0.001813     -0.014909     -0.020549
      1.85435      3.80450      7.20185         0.005276      0.015458     -0.006590
      1.88488      7.54855      7.18221        -0.019090      0.006798     -0.010069
      5.65843     -0.01694      7.20454        -0.002269      0.005512     -0.007330
      5.66255      3.78919      7.20439         0.000943     -0.001943     -0.003795
      5.66314      7.54635      7.18757        -0.003192      0.000519     -0.003443
      9.46678     -0.03031      7.20210        -0.008636     -0.020174     -0.009545
      9.46964      3.80290      7.20178        -0.000081      0.022185     -0.019878
      9.43818      7.54732      7.18128         0.017270     -0.001532     -0.007339
      1.98077      1.88766      4.86688        -0.044399     -0.007323     -0.017107
      1.88476      5.66266      4.77727         0.009929     -0.004583      0.009444
      1.88455      9.43311      4.77746         0.009992      0.007940      0.002700
      5.66060      1.88688      4.84471         0.002518     -0.002214     -0.011513
      5.66054      5.65938      4.79319         0.003614      0.021889     -0.007865
      5.66071      9.43557      4.79380        -0.001966     -0.018820     -0.018808
      9.34070      1.88618      4.86674         0.042257      0.004611     -0.016591
      9.43683      5.66190      4.77738        -0.009954     -0.005281      0.005315
      9.43655      9.43294      4.77704        -0.009040      0.000628      0.003769
      0.00002      1.88704      0.15207         0.000479     -0.000637     -0.018790
     -0.00213      5.71045      0.36942         0.002520      0.007591      0.004395
      0.00226      9.38498      0.36958        -0.002058     -0.007936      0.002565
      3.81146      1.88756      0.39233        -0.003279     -0.003078     -0.001766
      3.79671      5.66182      0.42349         0.001033     -0.005327      0.005945
      3.79415      9.43419      0.42317         0.001946      0.003949      0.000168
      7.50985      1.88646      0.39250         0.001995      0.002338     -0.002355
      7.52731      5.66104      0.42326        -0.001103     -0.004128      0.000486
      7.52471      9.43366      0.42371        -0.000245      0.004078      0.002426
     -0.00550     -0.07219      1.90983         0.000008      0.004265     -0.020290
      0.00510      3.84608      1.90948        -0.000323     -0.003127     -0.017485
     -0.00007      7.54769      1.95481        -0.000247     -0.002275     -0.032435
      3.69092      0.01638      1.99368        -0.007107      0.006187      0.002212
      3.69149      3.75860      1.99436        -0.002758     -0.008919     -0.000352
      3.77732      7.54848      1.98896         0.006226     -0.004389      0.004319
      7.62983      0.01539      1.99452         0.002225      0.010306     -0.000779
      7.63041      3.75758      1.99390         0.006059     -0.005659      0.000877
      7.54414      7.54698      1.98889        -0.005294     -0.000158      0.002921
     -0.00003      1.88694      4.63323         0.000861     -0.000164      0.050077
      0.00047      5.65334      4.38683        -0.001219     -0.011456     -0.004888
     -0.00055      9.44188      4.38681         0.003005      0.010781     -0.004180
      3.79793      1.88675      4.37140         0.013311      0.001252      0.002065
      3.78286      5.67191      4.37739         0.003644      0.001125     -0.010393
      3.78210      9.42433      4.37732         0.004692     -0.003093     -0.011794
      7.52347      1.88712      4.37143        -0.014090     -0.002106      0.001869
      7.53933      5.67079      4.37729        -0.003029      0.001134     -0.013092
      7.53860      9.42347      4.37726        -0.006061     -0.001014     -0.007848
      1.87121      1.88536      2.78736         0.006255      0.000973      0.013126
      1.89372      5.68020      2.81607         0.015503     -0.000565     -0.013337
      1.89252      9.41721      2.81563         0.014843      0.002855     -0.007991
      5.66067      1.88703      2.79579        -0.000015     -0.000537      0.015703
      5.66096      5.61918      2.80016         0.001705     -0.012427      0.000712
      5.66042      9.47608      2.80007        -0.003214      0.012068      0.002724
      9.45021      1.88850      2.78736        -0.006045     -0.001406      0.012834
      9.42888      5.67804      2.81561        -0.014733     -0.003218     -0.008903
      9.42761      9.41502      2.81605        -0.013909      0.001044     -0.013471
      1.93051     -0.00494      5.18988         0.005850     -0.001734      0.013830
      1.93161      3.77933      5.18943         0.006130      0.001023      0.007957
      1.89821      7.54828      5.20559        -0.008725     -0.003575     -0.008806
      5.66037     -0.00121      5.21298        -0.000772      0.001756      0.005935
      5.66094      3.77477      5.21294         0.000817     -0.001780      0.004505
      5.66140      7.54733      5.20457         0.000930     -0.001919      0.004814
      9.38977     -0.00549      5.18933        -0.005932      0.000721      0.009278
      9.39084      3.77865      5.18980        -0.005264      0.001566      0.012306
      9.42336      7.54701      5.20536         0.009119      0.002718     -0.007137
      1.89245      1.88731      6.77136         0.005175      0.000521     -0.004994
      1.88227      5.66023      6.77464        -0.003609      0.000285      0.009768
      1.88105      9.43563      6.77548        -0.003343      0.001653      0.007889
      5.66067      1.88681      6.78051        -0.000289     -0.001943     -0.005096
      5.66141      5.65979      6.77738         0.001352     -0.001700      0.013756
      5.66046      9.43490      6.77728        -0.000768      0.001709      0.015362
      9.42882      1.88656      6.77134        -0.005554     -0.003312     -0.005000
      9.44022      5.65951      6.77528         0.003467      0.000786      0.007314
      9.43907      9.43512      6.77444         0.003633      0.000378      0.011968
      1.88567     -0.05025      9.16314         0.001965     -0.005528      0.006007
      1.88845      3.82629      9.16191         0.006139      0.003672      0.010916
      1.90022      7.54627      9.15579         0.003763      0.000563      0.005893
      5.65936     -0.02880      9.17473        -0.004060      0.012535      0.012571
      5.66187      3.80252      9.17459         0.003977     -0.013079      0.013681
      5.66133      7.54747      9.16311         0.003403     -0.001182     -0.007837
      9.43273     -0.05237      9.16203        -0.004694     -0.003578      0.010163
      9.43564      3.82413      9.16306        -0.006130      0.005546      0.005291
      9.42138      7.54904      9.15562        -0.004361     -0.000205      0.005396
     -0.00113      0.02657      7.55640        -0.001233     -0.001678     -0.002015
      0.00090      3.74730      7.55635         0.000756      0.001190     -0.002550
      0.00012      7.54764      7.57227        -0.002467      0.000131      0.009645
      3.77115      0.01281      7.60387         0.007358     -0.001475      0.008059
      3.77379      3.76145      7.60396         0.009528     -0.002084      0.006021
      3.77728      7.54771      7.59435         0.013854      0.000289      0.004852
      7.54742      0.01235      7.60415        -0.008838      0.001585      0.004946
      7.55013      3.76090      7.60387        -0.007986      0.000335      0.009263
      7.54503      7.54733      7.59391        -0.008401     -0.000836      0.005701
 -----------------------------------------------------------------------------------
    total drift:                               -0.002931      0.023452     -0.246543


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01855504 eV

  energy  without entropy=    -1173.01855504  energy(sigma->0) =    -1173.01855504
 
 d Force = 0.1035598E-02[ 0.572E-03, 0.150E-02]  d Energy = 0.1005360E-02 0.302E-04
 d Force =-0.1398974E+01[-0.140E+01,-0.140E+01]  d Ewald  =-0.1398973E+01-0.475E-06


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


    POTLOK:  cpu time    2.7317: real time    2.7603


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.001005  1 .order   -0.001036   -0.001500   -0.000572
  (g-gl).g = 0.947E-03      g.g   = 0.920E-03  gl.gl    = 0.104E-02
 g(Force)  = 0.920E-03   g(Stress)= 0.000E+00 ortho     =-0.209E-04
 gamma     =   0.91121
 trial     =   1.66450
 opt step  =   2.68977  (harmonic =   2.68977) maximal distance =0.00630198
 next E    = -1173.018761   (d E  =  -0.00121)


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


    WAVPRE:  cpu time    0.0373: real time    0.0550
    FEWALD:  cpu time    0.0026: real time    0.0029

 real space projection operators:
  total allocation   :      26265.08 KBytes
  max/ min on nodes  :       2196.44       2175.94

    ORTHCH:  cpu time    0.3165: real time    0.3334
     LOOP+:  cpu time  493.6713: real time  502.5658


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


    POTLOK:  cpu time    0.3194: real time    0.3235
    SETDIJ:  cpu time    2.4312: real time    2.4496
     EDDAV:  cpu time   57.3782: real time   58.5921
       DOS:  cpu time    0.0009: real time    0.0012
    CHARGE:  cpu time    0.1180: real time    0.1208
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.2491: real time   61.4887

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.4728976E-02  (-0.2181415E-01)
 number of electron     851.9999763 magnetization       3.9999992
 augmentation part      163.9575499 magnetization       0.8745656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57843.64402232
  -Hartree energ DENC   =    -26134.94911051
  -exchange      EXHF   =      2657.72487128
  -V(xc)+E(xc)   XCENC  =      3212.52920787
  PAW double counting   =    103450.74591206  -102498.69270675
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.54510050
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01382600 eV

  energy without entropy =    -1173.01382600  energy(sigma->0) =    -1173.01382600
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3202
    SETDIJ:  cpu time    2.4380: real time    2.4509
     EDDAV:  cpu time   58.0855: real time   58.4380
       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   60.9707: real time   61.3372

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.4599375E-02  (-0.2268306E-02)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9576856 magnetization       0.8745589

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57843.64402232
  -Hartree energ DENC   =    -26134.92397839
  -exchange      EXHF   =      2657.72556534
  -V(xc)+E(xc)   XCENC  =      3212.52848687
  PAW double counting   =    103450.92768748  -102498.87369999
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.57558723
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01842537 eV

  energy without entropy =    -1173.01842537  energy(sigma->0) =    -1173.01842537
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3186: real time    0.3190
    SETDIJ:  cpu time    2.4288: real time    2.4462
     EDDAV:  cpu time   60.6968: real time   61.1757
       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   63.5667: real time   64.0634

 eigenvalue-minimisations  :  2984
 total energy-change (2. order) :-0.3204119E-03  (-0.2135644E-03)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9578586 magnetization       0.8745496

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57843.64402232
  -Hartree energ DENC   =    -26134.93257358
  -exchange      EXHF   =      2657.72688485
  -V(xc)+E(xc)   XCENC  =      3212.52817773
  PAW double counting   =    103451.01908887  -102498.96515006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.56827414
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01874578 eV

  energy without entropy =    -1173.01874578  energy(sigma->0) =    -1173.01874578
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3183: real time    0.3188
    SETDIJ:  cpu time    2.4357: real time    2.4448
     EDDAV:  cpu time   60.8828: real time   62.3351
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1229
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   63.7619: real time   65.2240

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) : 0.1367069E-04  (-0.1301077E-04)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9578031 magnetization       0.8745188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57843.64402232
  -Hartree energ DENC   =    -26134.94214791
  -exchange      EXHF   =      2657.72687329
  -V(xc)+E(xc)   XCENC  =      3212.52803778
  PAW double counting   =    103451.03934459  -102498.98656713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.55737328
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01873211 eV

  energy without entropy =    -1173.01873211  energy(sigma->0) =    -1173.01873211
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     31(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3226: real time    0.3232
    SETDIJ:  cpu time    2.4727: real time    2.4821
     EDDAV:  cpu time   56.6834: real time   58.2051
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.4796: real time   61.0113

 eigenvalue-minimisations  :  2088
 total energy-change (2. order) : 0.4437868E-05  (-0.2746142E-05)
 number of electron     851.9999763 magnetization       3.9999993
 augmentation part      163.9578031 magnetization       0.8745188

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57843.64402232
  -Hartree energ DENC   =    -26134.94512667
  -exchange      EXHF   =      2657.72676824
  -V(xc)+E(xc)   XCENC  =      3212.52798626
  PAW double counting   =    103451.04489283  -102498.99280620
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.55354269
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01872767 eV

  energy without entropy =    -1173.01872767  energy(sigma->0) =    -1173.01872767
  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 -72.2215       2 -72.2206       3 -72.4493       4 -72.5250       5 -72.5266
       6 -72.4495       7 -72.5271       8 -72.5234       9 -72.0826      10 -72.0820
      11 -72.2691      12 -72.5243      13 -72.5227      14 -72.5160      15 -72.5236
      16 -72.5251      17 -72.5168      18 -72.5022      19 -72.4989      20 -72.5012
      21 -72.5188      22 -72.5175      23 -72.5061      24 -72.5013      25 -72.5015
      26 -72.5032      27 -72.5525      28 -72.5024      29 -72.5044      30 -72.5568
      31 -72.5116      32 -72.5123      33 -72.5524      34 -72.5046      35 -72.5021
      36 -65.0341      37 -64.1874      38 -64.1877      39 -64.2597      40 -64.2011
      41 -64.2038      42 -64.2611      43 -64.2051      44 -64.2012      45 -63.8981
      46 -63.8990      47 -63.7874      48 -64.2601      49 -64.2627      50 -64.2115
      51 -64.2631      52 -64.2609      53 -64.2113      54 -65.1814      55 -64.1498
      56 -64.1489      57 -64.3641      58 -64.1776      59 -64.1782      60 -64.3631
      61 -64.1785      62 -64.1766      63 -65.0977      64 -64.1876      65 -64.1881
      66 -64.3609      67 -64.1865      68 -64.1842      69 -65.0980      70 -64.1886
      71 -64.1855      72 -64.1772      73 -64.1811      74 -64.1663      75 -64.2001
      76 -64.2004      77 -64.1781      78 -64.1818      79 -64.1778      80 -64.1676
      81 -64.3787      82 -64.2277      83 -64.2311      84 -64.2687      85 -64.2339
      86 -64.2348      87 -64.3796      88 -64.2296      89 -64.2315      90 -64.1742
      91 -64.1656      92 -64.1541      93 -64.1631      94 -64.1621      95 -64.1723
      96 -64.1666      97 -64.1731      98 -64.1555      99 -64.1156     100 -64.1145
     101 -64.1346     102 -64.1842     103 -64.1799     104 -64.1679     105 -64.1823
     106 -64.1836     107 -64.1766
 
 
 
 E-fermi :   2.3964     XC(G=0):  -8.7455     alpha+bet :-12.3988

 Fermi energy:         2.3963505154

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5275      1.00000
      2     -58.5068      1.00000
      3     -58.5046      1.00000
      4     -58.5032      1.00000
      5     -58.5020      1.00000
      6     -58.4980      1.00000
      7     -58.4937      1.00000
      8     -58.4924      1.00000
      9     -58.4875      1.00000
     10     -58.4849      1.00000
     11     -58.4817      1.00000
     12     -58.4796      1.00000
     13     -58.4784      1.00000
     14     -58.4777      1.00000
     15     -58.4741      1.00000
     16     -58.4733      1.00000
     17     -58.4709      1.00000
     18     -58.4679      1.00000
     19     -58.4677      1.00000
     20     -58.4667      1.00000
     21     -58.4622      1.00000
     22     -58.4590      1.00000
     23     -58.4571      1.00000
     24     -58.4544      1.00000
     25     -58.4528      1.00000
     26     -58.4517      1.00000
     27     -58.4478      1.00000
     28     -58.4471      1.00000
     29     -58.4051      1.00000
     30     -58.4040      1.00000
     31     -58.2521      1.00000
     32     -58.2002      1.00000
     33     -58.1987      1.00000
     34     -58.0658      1.00000
     35     -58.0650      1.00000
     36     -33.3335      1.00000
     37     -33.3251      1.00000
     38     -33.3226      1.00000
     39     -33.3172      1.00000
     40     -33.3124      1.00000
     41     -33.3080      1.00000
     42     -33.2903      1.00000
     43     -33.2890      1.00000
     44     -33.2832      1.00000
     45     -33.2648      1.00000
     46     -33.2606      1.00000
     47     -33.2568      1.00000
     48     -33.2539      1.00000
     49     -33.2412      1.00000
     50     -33.2408      1.00000
     51     -33.2364      1.00000
     52     -33.2326      1.00000
     53     -33.2298      1.00000
     54     -33.2126      1.00000
     55     -33.2094      1.00000
     56     -33.2048      1.00000
     57     -33.1954      1.00000
     58     -33.1944      1.00000
     59     -33.1905      1.00000
     60     -33.1808      1.00000
     61     -33.1776      1.00000
     62     -33.1725      1.00000
     63     -33.1450      1.00000
     64     -33.1440      1.00000
     65     -33.1338      1.00000
     66     -33.1321      1.00000
     67     -33.1292      1.00000
     68     -33.1269      1.00000
     69     -33.1208      1.00000
     70     -33.1199      1.00000
     71     -33.1129      1.00000
     72     -33.1100      1.00000
     73     -33.1076      1.00000
     74     -33.1033      1.00000
     75     -33.1030      1.00000
     76     -33.1013      1.00000
     77     -33.1009      1.00000
     78     -33.0939      1.00000
     79     -33.0906      1.00000
     80     -33.0898      1.00000
     81     -33.0887      1.00000
     82     -33.0860      1.00000
     83     -33.0829      1.00000
     84     -33.0810      1.00000
     85     -33.0809      1.00000
     86     -33.0725      1.00000
     87     -33.0723      1.00000
     88     -33.0704      1.00000
     89     -33.0508      1.00000
     90     -33.0487      1.00000
     91     -33.0454      1.00000
     92     -33.0433      1.00000
     93     -33.0412      1.00000
     94     -33.0361      1.00000
     95     -33.0328      1.00000
     96     -33.0263      1.00000
     97     -33.0221      1.00000
     98     -33.0213      1.00000
     99     -33.0153      1.00000
    100     -33.0038      1.00000
    101     -33.0012      1.00000
    102     -33.0000      1.00000
    103     -32.9904      1.00000
    104     -32.9870      1.00000
    105     -32.9864      1.00000
    106     -32.9811      1.00000
    107     -32.9749      1.00000
    108     -32.9735      1.00000
    109     -32.9730      1.00000
    110     -32.9719      1.00000
    111     -32.9695      1.00000
    112     -32.9619      1.00000
    113     -32.9613      1.00000
    114     -32.9530      1.00000
    115     -32.9525      1.00000
    116     -32.9522      1.00000
    117     -32.9518      1.00000
    118     -32.9509      1.00000
    119     -32.9372      1.00000
    120     -32.9367      1.00000
    121     -32.9319      1.00000
    122     -32.9243      1.00000
    123     -32.9153      1.00000
    124     -32.9129      1.00000
    125     -32.9107      1.00000
    126     -32.9041      1.00000
    127     -32.9006      1.00000
    128     -32.8980      1.00000
    129     -32.8962      1.00000
    130     -32.8308      1.00000
    131     -32.8061      1.00000
    132     -32.7972      1.00000
    133     -32.7471      1.00000
    134     -32.7455      1.00000
    135     -32.6905      1.00000
    136     -32.6871      1.00000
    137     -32.6380      1.00000
    138     -32.6359      1.00000
    139     -32.6286      1.00000
    140     -32.6182      1.00000
    141     -17.4090      1.00000
    142     -17.1294      1.00000
    143     -17.0666      1.00000
    144     -17.0128      1.00000
    145     -16.8717      1.00000
    146     -16.8136      1.00000
    147     -16.7516      1.00000
    148     -16.7495      1.00000
    149     -16.6758      1.00000
    150     -16.6170      1.00000
    151     -16.6157      1.00000
    152     -16.5785      1.00000
    153     -16.5537      1.00000
    154     -16.4064      1.00000
    155     -16.3212      1.00000
    156     -16.3195      1.00000
    157     -16.2607      1.00000
    158     -16.2580      1.00000
    159     -16.1050      1.00000
    160     -16.0920      1.00000
    161     -16.0370      1.00000
    162     -16.0164      1.00000
    163     -16.0071      1.00000
    164     -15.9964      1.00000
    165     -15.9848      1.00000
    166     -15.9840      1.00000
    167     -15.9757      1.00000
    168     -15.9641      1.00000
    169     -15.9537      1.00000
    170     -15.9408      1.00000
    171     -15.9271      1.00000
    172     -15.9147      1.00000
    173     -15.9115      1.00000
    174     -15.9040      1.00000
    175     -15.8963      1.00000
    176     -15.8936      1.00000
    177     -15.8861      1.00000
    178     -15.8634      1.00000
    179     -15.8555      1.00000
    180     -15.8396      1.00000
    181     -15.8140      1.00000
    182     -15.7647      1.00000
    183     -15.7593      1.00000
    184     -15.7299      1.00000
    185     -15.6937      1.00000
    186     -15.6908      1.00000
    187     -15.6805      1.00000
    188     -15.6659      1.00000
    189     -15.6418      1.00000
    190     -15.6342      1.00000
    191     -15.6307      1.00000
    192     -15.6028      1.00000
    193     -15.5957      1.00000
    194     -15.5949      1.00000
    195     -15.5709      1.00000
    196     -15.5672      1.00000
    197     -15.5510      1.00000
    198     -15.5496      1.00000
    199     -15.5465      1.00000
    200     -15.5365      1.00000
    201     -15.5262      1.00000
    202     -15.5033      1.00000
    203     -15.4983      1.00000
    204     -15.4923      1.00000
    205     -15.4887      1.00000
    206     -15.4357      1.00000
    207     -15.4097      1.00000
    208     -15.4053      1.00000
    209     -15.3896      1.00000
    210     -15.3788      1.00000
    211     -15.1483      1.00000
    212     -15.0422      1.00000
    213      -3.0781      1.00000
    214      -3.0637      1.00000
    215      -3.0476      1.00000
    216      -3.0365      1.00000
    217      -3.0274      1.00000
    218      -3.0188      1.00000
    219      -2.9956      1.00000
    220      -2.9939      1.00000
    221      -2.9803      1.00000
    222      -2.9668      1.00000
    223      -2.9582      1.00000
    224      -2.9502      1.00000
    225      -2.9440      1.00000
    226      -2.9295      1.00000
    227      -2.9279      1.00000
    228      -2.9235      1.00000
    229      -2.8809      1.00000
    230      -2.8594      1.00000
    231      -2.8397      1.00000
    232      -2.8327      1.00000
    233      -2.7331      1.00000
    234      -2.7153      1.00000
    235      -2.6395      1.00000
    236      -2.6065      1.00000
    237      -2.5353      1.00000
    238      -2.4895      1.00000
    239      -2.4457      1.00000
    240      -2.4036      1.00000
    241      -2.3680      1.00000
    242      -2.3015      1.00000
    243      -2.2631      1.00000
    244      -2.2516      1.00000
    245      -2.2066      1.00000
    246      -2.0971      1.00000
    247      -2.0750      1.00000
    248      -2.0517      1.00000
    249      -2.0335      1.00000
    250      -2.0291      1.00000
    251      -1.9941      1.00000
    252      -1.9651      1.00000
    253      -1.9580      1.00000
    254      -1.9503      1.00000
    255      -1.9438      1.00000
    256      -1.9329      1.00000
    257      -1.9317      1.00000
    258      -1.9243      1.00000
    259      -1.9103      1.00000
    260      -1.9061      1.00000
    261      -1.8884      1.00000
    262      -1.8824      1.00000
    263      -1.8743      1.00000
    264      -1.8737      1.00000
    265      -1.8499      1.00000
    266      -1.8332      1.00000
    267      -1.8107      1.00000
    268      -1.8080      1.00000
    269      -1.8052      1.00000
    270      -1.7578      1.00000
    271      -1.7282      1.00000
    272      -1.6806      1.00000
    273      -1.6596      1.00000
    274      -1.6589      1.00000
    275      -1.6192      1.00000
    276      -1.5253      1.00000
    277      -1.5160      1.00000
    278      -1.4859      1.00000
    279      -1.4804      1.00000
    280      -1.4695      1.00000
    281      -1.4649      1.00000
    282      -1.4262      1.00000
    283      -1.4176      1.00000
    284      -1.3990      1.00000
    285      -1.3602      1.00000
    286      -1.3598      1.00000
    287      -1.3179      1.00000
    288      -1.3115      1.00000
    289      -1.3001      1.00000
    290      -1.2821      1.00000
    291      -1.2800      1.00000
    292      -1.2556      1.00000
    293      -1.2375      1.00000
    294      -1.2194      1.00000
    295      -1.2158      1.00000
    296      -1.2131      1.00000
    297      -1.1929      1.00000
    298      -1.1722      1.00000
    299      -1.1706      1.00000
    300      -1.1527      1.00000
    301      -1.1407      1.00000
    302      -1.1349      1.00000
    303      -1.1259      1.00000
    304      -1.1221      1.00000
    305      -1.1195      1.00000
    306      -1.0939      1.00000
    307      -1.0935      1.00000
    308      -1.0899      1.00000
    309      -1.0870      1.00000
    310      -1.0567      1.00000
    311      -1.0537      1.00000
    312      -1.0471      1.00000
    313      -1.0338      1.00000
    314      -1.0311      1.00000
    315      -1.0066      1.00000
    316      -1.0056      1.00000
    317      -1.0005      1.00000
    318      -0.9638      1.00000
    319      -0.9296      1.00000
    320      -0.8623      1.00000
    321      -0.8388      1.00000
    322      -0.8324      1.00000
    323      -0.8292      1.00000
    324      -0.7410      1.00000
    325      -0.7297      1.00000
    326      -0.7238      1.00000
    327      -0.5145      1.00000
    328      -0.5052      1.00000
    329      -0.4869      1.00000
    330      -0.3840      1.00000
    331      -0.2992      1.00000
    332      -0.2514      1.00000
    333      -0.2487      1.00000
    334      -0.2284      1.00000
    335      -0.1842      1.00000
    336      -0.1737      1.00000
    337      -0.1500      1.00000
    338      -0.1459      1.00000
    339      -0.1336      1.00000
    340      -0.1304      1.00000
    341      -0.1293      1.00000
    342      -0.1219      1.00000
    343      -0.1212      1.00000
    344      -0.1070      1.00000
    345      -0.0989      1.00000
    346      -0.0343      1.00000
    347      -0.0025      1.00000
    348       0.0016      1.00000
    349       0.0442      1.00000
    350       0.1117      1.00000
    351       0.2147      1.00000
    352       0.3075      1.00000
    353       0.3281      1.00000
    354       0.3717      1.00000
    355       0.3770      1.00000
    356       0.3895      1.00000
    357       0.4095      1.00000
    358       0.4183      1.00000
    359       0.4501      1.00000
    360       0.4527      1.00000
    361       0.4537      1.00000
    362       0.4651      1.00000
    363       0.4846      1.00000
    364       0.5117      1.00000
    365       0.5294      1.00000
    366       0.5375      1.00000
    367       0.5456      1.00000
    368       0.5674      1.00000
    369       0.6020      1.00000
    370       0.6421      1.00000
    371       0.6516      1.00000
    372       0.6823      1.00000
    373       0.6950      1.00000
    374       0.7428      1.00000
    375       0.7480      1.00000
    376       0.7849      1.00000
    377       0.8629      1.00000
    378       0.8657      1.00000
    379       0.9678      1.00000
    380       1.0109      1.00000
    381       1.0726      1.00000
    382       1.0874      1.00000
    383       1.0917      1.00000
    384       1.1118      1.00000
    385       1.1550      1.00000
    386       1.1733      1.00000
    387       1.1781      1.00000
    388       1.2166      1.00000
    389       1.2412      1.00000
    390       1.2525      1.00000
    391       1.2561      1.00000
    392       1.2610      1.00000
    393       1.2698      1.00000
    394       1.2804      1.00000
    395       1.2824      1.00000
    396       1.3042      1.00000
    397       1.3083      1.00000
    398       1.3248      1.00000
    399       1.3453      1.00000
    400       1.3700      1.00000
    401       1.3760      1.00000
    402       1.3790      1.00000
    403       1.4060      1.00000
    404       1.4182      1.00000
    405       1.4246      1.00000
    406       1.4436      1.00000
    407       1.4539      1.00000
    408       1.4551      1.00000
    409       1.5005      1.00000
    410       1.5218      1.00000
    411       1.5629      1.00000
    412       1.6385      1.00000
    413       1.6562      1.00000
    414       1.6740      1.00000
    415       1.7566      1.00000
    416       1.8382      1.00000
    417       1.8633      1.00000
    418       1.8683      1.00000
    419       1.8932      1.00000
    420       1.9060      1.00000
    421       1.9146      1.00000
    422       1.9466      1.00000
    423       2.0019      1.00000
    424       2.0120      1.00000
    425       2.0278      1.00000
    426       2.0314      1.00000
    427       2.0396      1.00000
    428       2.0517      1.00000
    429       5.9130      0.00000
    430       6.2812      0.00000
    431       6.3520      0.00000
    432       6.7147      0.00000
    433       6.8147      0.00000
    434       6.8409      0.00000
    435       6.8451      0.00000
    436       6.8902      0.00000
    437       6.9057      0.00000
    438       6.9116      0.00000
    439       6.9119      0.00000
    440       6.9264      0.00000
    441       7.0027      0.00000
    442       7.0050      0.00000
    443       7.0302      0.00000
    444       7.0359      0.00000
    445       7.0375      0.00000
    446       7.0467      0.00000
    447       7.0738      0.00000
    448       7.0908      0.00000
    449       7.1109      0.00000
    450       7.1209      0.00000
    451       7.1227      0.00000
    452       7.1293      0.00000
    453       7.1456      0.00000
    454       7.1554      0.00000
    455       7.1926      0.00000
    456       7.2065      0.00000
    457       7.2077      0.00000
    458       7.2193      0.00000
    459       7.2202      0.00000
    460       7.2565      0.00000
    461       7.2602      0.00000
    462       7.2709      0.00000
    463       7.2933      0.00000
    464       7.3187      0.00000
    465       7.3375      0.00000
    466       7.3428      0.00000
    467       7.3502      0.00000
    468       7.3827      0.00000
    469       7.3845      0.00000
    470       7.4273      0.00000
    471       7.4405      0.00000
    472       7.4411      0.00000
    473       7.4562      0.00000
    474       7.4576      0.00000
    475       7.4607      0.00000
    476       7.4659      0.00000
    477       7.4716      0.00000
    478       7.4798      0.00000
    479       7.4909      0.00000
    480       7.4972      0.00000
    481       7.5165      0.00000
    482       7.5298      0.00000
    483       7.5301      0.00000
    484       7.5356      0.00000
    485       7.5463      0.00000
    486       7.5673      0.00000
    487       7.6172      0.00000
    488       7.6279      0.00000
    489       7.6687      0.00000
    490       7.6800      0.00000
    491       7.7116      0.00000
    492       7.7284      0.00000
    493       7.7659      0.00000
    494       7.7681      0.00000
    495       7.7849      0.00000
    496       7.8064      0.00000
    497       7.8381      0.00000
    498       7.8634      0.00000
    499       7.8749      0.00000
    500       7.9051      0.00000
    501       7.9092      0.00000
    502       7.9485      0.00000
    503       7.9660      0.00000
    504       7.9831      0.00000
    505       7.9833      0.00000
    506       8.0410      0.00000
    507       8.0581      0.00000
    508       8.1535      0.00000
    509       8.1824      0.00000
    510       8.1848      0.00000
    511       8.2430      0.00000
    512       8.2570      0.00000
    513       8.3092      0.00000
    514       8.3500      0.00000
    515       8.3544      0.00000
    516       8.3615      0.00000
    517       8.3946      0.00000
    518       8.3971      0.00000
    519       8.4008      0.00000
    520       8.4094      0.00000
    521       8.4181      0.00000
    522       8.4339      0.00000
    523       8.4698      0.00000
    524       8.4881      0.00000
    525       8.4973      0.00000
    526       8.5250      0.00000
    527       8.5402      0.00000
    528       8.6083      0.00000
    529       8.6375      0.00000
    530       8.6390      0.00000
    531       8.6871      0.00000
    532       8.7379      0.00000
    533       8.7700      0.00000
    534       8.7725      0.00000
    535       8.8427      0.00000
    536       8.9152      0.00000
    537       9.0732      0.00000
    538       9.0834      0.00000
    539       9.1005      0.00000
    540       9.1374      0.00000
    541       9.1410      0.00000
    542       9.2084      0.00000
    543       9.2105      0.00000
    544       9.2519      0.00000
    545       9.2551      0.00000
    546       9.5832      0.00000
    547       9.6395      0.00000
    548       9.6856      0.00000
    549       9.7390      0.00000
    550       9.7433      0.00000
    551       9.7580      0.00000
    552       9.7638      0.00000
    553       9.8005      0.00000
    554       9.8210      0.00000
    555       9.8395      0.00000
    556       9.8401      0.00000
    557       9.8597      0.00000
    558       9.8912      0.00000
    559       9.9438      0.00000
    560       9.9848      0.00000
    561       9.9864      0.00000
    562      10.0309      0.00000
    563      10.0360      0.00000
    564      10.0492      0.00000
    565      10.0580      0.00000
    566      10.0814      0.00000
    567      10.1063      0.00000
    568      10.1484      0.00000
 Fermi energy:         2.3963505154

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5529      1.00000
      2     -58.5524      1.00000
      3     -58.5300      1.00000
      4     -58.5071      1.00000
      5     -58.5033      1.00000
      6     -58.5006      1.00000
      7     -58.4952      1.00000
      8     -58.4941      1.00000
      9     -58.4888      1.00000
     10     -58.4872      1.00000
     11     -58.4829      1.00000
     12     -58.4810      1.00000
     13     -58.4792      1.00000
     14     -58.4787      1.00000
     15     -58.4757      1.00000
     16     -58.4750      1.00000
     17     -58.4719      1.00000
     18     -58.4696      1.00000
     19     -58.4695      1.00000
     20     -58.4687      1.00000
     21     -58.4631      1.00000
     22     -58.4624      1.00000
     23     -58.4606      1.00000
     24     -58.4554      1.00000
     25     -58.4546      1.00000
     26     -58.4537      1.00000
     27     -58.4494      1.00000
     28     -58.4487      1.00000
     29     -58.4449      1.00000
     30     -58.4446      1.00000
     31     -58.2536      1.00000
     32     -58.1981      1.00000
     33     -58.1967      1.00000
     34     -58.0966      1.00000
     35     -58.0959      1.00000
     36     -33.3439      1.00000
     37     -33.3357      1.00000
     38     -33.3275      1.00000
     39     -33.3244      1.00000
     40     -33.3162      1.00000
     41     -33.3149      1.00000
     42     -33.3147      1.00000
     43     -33.2936      1.00000
     44     -33.2853      1.00000
     45     -33.2688      1.00000
     46     -33.2681      1.00000
     47     -33.2638      1.00000
     48     -33.2634      1.00000
     49     -33.2487      1.00000
     50     -33.2480      1.00000
     51     -33.2450      1.00000
     52     -33.2400      1.00000
     53     -33.2369      1.00000
     54     -33.2216      1.00000
     55     -33.2177      1.00000
     56     -33.2095      1.00000
     57     -33.2036      1.00000
     58     -33.2004      1.00000
     59     -33.1963      1.00000
     60     -33.1888      1.00000
     61     -33.1819      1.00000
     62     -33.1783      1.00000
     63     -33.1673      1.00000
     64     -33.1494      1.00000
     65     -33.1419      1.00000
     66     -33.1401      1.00000
     67     -33.1362      1.00000
     68     -33.1319      1.00000
     69     -33.1307      1.00000
     70     -33.1296      1.00000
     71     -33.1194      1.00000
     72     -33.1191      1.00000
     73     -33.1146      1.00000
     74     -33.1106      1.00000
     75     -33.1098      1.00000
     76     -33.1093      1.00000
     77     -33.1061      1.00000
     78     -33.1041      1.00000
     79     -33.0964      1.00000
     80     -33.0957      1.00000
     81     -33.0950      1.00000
     82     -33.0935      1.00000
     83     -33.0919      1.00000
     84     -33.0896      1.00000
     85     -33.0871      1.00000
     86     -33.0849      1.00000
     87     -33.0792      1.00000
     88     -33.0779      1.00000
     89     -33.0595      1.00000
     90     -33.0554      1.00000
     91     -33.0526      1.00000
     92     -33.0503      1.00000
     93     -33.0468      1.00000
     94     -33.0436      1.00000
     95     -33.0398      1.00000
     96     -33.0392      1.00000
     97     -33.0330      1.00000
     98     -33.0271      1.00000
     99     -33.0265      1.00000
    100     -33.0215      1.00000
    101     -33.0075      1.00000
    102     -33.0056      1.00000
    103     -32.9971      1.00000
    104     -32.9954      1.00000
    105     -32.9923      1.00000
    106     -32.9906      1.00000
    107     -32.9887      1.00000
    108     -32.9824      1.00000
    109     -32.9802      1.00000
    110     -32.9771      1.00000
    111     -32.9747      1.00000
    112     -32.9727      1.00000
    113     -32.9638      1.00000
    114     -32.9627      1.00000
    115     -32.9589      1.00000
    116     -32.9586      1.00000
    117     -32.9576      1.00000
    118     -32.9576      1.00000
    119     -32.9491      1.00000
    120     -32.9405      1.00000
    121     -32.9339      1.00000
    122     -32.9293      1.00000
    123     -32.9195      1.00000
    124     -32.9166      1.00000
    125     -32.9157      1.00000
    126     -32.9114      1.00000
    127     -32.9094      1.00000
    128     -32.9066      1.00000
    129     -32.8981      1.00000
    130     -32.8313      1.00000
    131     -32.8053      1.00000
    132     -32.7970      1.00000
    133     -32.7698      1.00000
    134     -32.7552      1.00000
    135     -32.7186      1.00000
    136     -32.6972      1.00000
    137     -32.6623      1.00000
    138     -32.6599      1.00000
    139     -32.6433      1.00000
    140     -32.6325      1.00000
    141     -17.2055      1.00000
    142     -16.8374      1.00000
    143     -16.8262      1.00000
    144     -16.8033      1.00000
    145     -16.7484      1.00000
    146     -16.6184      1.00000
    147     -16.5892      1.00000
    148     -16.5836      1.00000
    149     -16.5465      1.00000
    150     -16.5299      1.00000
    151     -16.4529      1.00000
    152     -16.3061      1.00000
    153     -16.3037      1.00000
    154     -16.2480      1.00000
    155     -16.1770      1.00000
    156     -16.0964      1.00000
    157     -16.0104      1.00000
    158     -16.0017      1.00000
    159     -15.9973      1.00000
    160     -15.9747      1.00000
    161     -15.9738      1.00000
    162     -15.9630      1.00000
    163     -15.9610      1.00000
    164     -15.9555      1.00000
    165     -15.9434      1.00000
    166     -15.9298      1.00000
    167     -15.9254      1.00000
    168     -15.9186      1.00000
    169     -15.9055      1.00000
    170     -15.9047      1.00000
    171     -15.8970      1.00000
    172     -15.8891      1.00000
    173     -15.8825      1.00000
    174     -15.8761      1.00000
    175     -15.8610      1.00000
    176     -15.8253      1.00000
    177     -15.8103      1.00000
    178     -15.7480      1.00000
    179     -15.7455      1.00000
    180     -15.7137      1.00000
    181     -15.6917      1.00000
    182     -15.6829      1.00000
    183     -15.6715      1.00000
    184     -15.6597      1.00000
    185     -15.6286      1.00000
    186     -15.6263      1.00000
    187     -15.6047      1.00000
    188     -15.5936      1.00000
    189     -15.5913      1.00000
    190     -15.5790      1.00000
    191     -15.5603      1.00000
    192     -15.5547      1.00000
    193     -15.5499      1.00000
    194     -15.5398      1.00000
    195     -15.5338      1.00000
    196     -15.5229      1.00000
    197     -15.5113      1.00000
    198     -15.4924      1.00000
    199     -15.4920      1.00000
    200     -15.4748      1.00000
    201     -15.4677      1.00000
    202     -15.4253      1.00000
    203     -15.4083      1.00000
    204     -15.3881      1.00000
    205     -15.3730      1.00000
    206     -15.3702      1.00000
    207     -15.0331      1.00000
    208     -15.0196      1.00000
    209     -14.8022      1.00000
    210     -14.6268      1.00000
    211     -14.6125      1.00000
    212     -14.4815      1.00000
    213      -3.0519      1.00000
    214      -3.0443      1.00000
    215      -3.0285      1.00000
    216      -3.0230      1.00000
    217      -3.0225      1.00000
    218      -3.0091      1.00000
    219      -2.9814      1.00000
    220      -2.9763      1.00000
    221      -2.9710      1.00000
    222      -2.9495      1.00000
    223      -2.9464      1.00000
    224      -2.9356      1.00000
    225      -2.9175      1.00000
    226      -2.9166      1.00000
    227      -2.8899      1.00000
    228      -2.8702      1.00000
    229      -2.8356      1.00000
    230      -2.8210      1.00000
    231      -2.8071      1.00000
    232      -2.7112      1.00000
    233      -2.7089      1.00000
    234      -2.5754      1.00000
    235      -2.5469      1.00000
    236      -2.4343      1.00000
    237      -2.3864      1.00000
    238      -2.3831      1.00000
    239      -2.3814      1.00000
    240      -2.3794      1.00000
    241      -2.2852      1.00000
    242      -2.2247      1.00000
    243      -2.2228      1.00000
    244      -2.2223      1.00000
    245      -2.0909      1.00000
    246      -2.0298      1.00000
    247      -1.9863      1.00000
    248      -1.9524      1.00000
    249      -1.9487      1.00000
    250      -1.9457      1.00000
    251      -1.9377      1.00000
    252      -1.9257      1.00000
    253      -1.9244      1.00000
    254      -1.9174      1.00000
    255      -1.9119      1.00000
    256      -1.9060      1.00000
    257      -1.9036      1.00000
    258      -1.8792      1.00000
    259      -1.8771      1.00000
    260      -1.8471      1.00000
    261      -1.8158      1.00000
    262      -1.8146      1.00000
    263      -1.8138      1.00000
    264      -1.7974      1.00000
    265      -1.7672      1.00000
    266      -1.7589      1.00000
    267      -1.7328      1.00000
    268      -1.6914      1.00000
    269      -1.6560      1.00000
    270      -1.6518      1.00000
    271      -1.6340      1.00000
    272      -1.6304      1.00000
    273      -1.6254      1.00000
    274      -1.5031      1.00000
    275      -1.4494      1.00000
    276      -1.4341      1.00000
    277      -1.4026      1.00000
    278      -1.3795      1.00000
    279      -1.3706      1.00000
    280      -1.3497      1.00000
    281      -1.3274      1.00000
    282      -1.3166      1.00000
    283      -1.2889      1.00000
    284      -1.2850      1.00000
    285      -1.2736      1.00000
    286      -1.2678      1.00000
    287      -1.2541      1.00000
    288      -1.2478      1.00000
    289      -1.2276      1.00000
    290      -1.2230      1.00000
    291      -1.2181      1.00000
    292      -1.2149      1.00000
    293      -1.1914      1.00000
    294      -1.1790      1.00000
    295      -1.1651      1.00000
    296      -1.1445      1.00000
    297      -1.1423      1.00000
    298      -1.1333      1.00000
    299      -1.1193      1.00000
    300      -1.1180      1.00000
    301      -1.0856      1.00000
    302      -1.0796      1.00000
    303      -1.0781      1.00000
    304      -1.0687      1.00000
    305      -1.0443      1.00000
    306      -1.0384      1.00000
    307      -1.0372      1.00000
    308      -1.0272      1.00000
    309      -1.0147      1.00000
    310      -1.0082      1.00000
    311      -0.9980      1.00000
    312      -0.9888      1.00000
    313      -0.9332      1.00000
    314      -0.9105      1.00000
    315      -0.9098      1.00000
    316      -0.8851      1.00000
    317      -0.8702      1.00000
    318      -0.8227      1.00000
    319      -0.8217      1.00000
    320      -0.7653      1.00000
    321      -0.7366      1.00000
    322      -0.6902      1.00000
    323      -0.5870      1.00000
    324      -0.5754      1.00000
    325      -0.5596      1.00000
    326      -0.3539      1.00000
    327      -0.2688      1.00000
    328      -0.2449      1.00000
    329      -0.2419      1.00000
    330      -0.2194      1.00000
    331      -0.2112      1.00000
    332      -0.1823      1.00000
    333      -0.1645      1.00000
    334      -0.1401      1.00000
    335      -0.1280      1.00000
    336      -0.1252      1.00000
    337      -0.1243      1.00000
    338      -0.1194      1.00000
    339      -0.1129      1.00000
    340      -0.0964      1.00000
    341      -0.0356      1.00000
    342      -0.0166      1.00000
    343       0.0184      1.00000
    344       0.0417      1.00000
    345       0.0937      1.00000
    346       0.1553      1.00000
    347       0.2079      1.00000
    348       0.3381      1.00000
    349       0.3818      1.00000
    350       0.3982      1.00000
    351       0.4254      1.00000
    352       0.4459      1.00000
    353       0.4464      1.00000
    354       0.4506      1.00000
    355       0.4530      1.00000
    356       0.4686      1.00000
    357       0.4857      1.00000
    358       0.4942      1.00000
    359       0.5377      1.00000
    360       0.5467      1.00000
    361       0.5548      1.00000
    362       0.5727      1.00000
    363       0.5896      1.00000
    364       0.6210      1.00000
    365       0.6685      1.00000
    366       0.6979      1.00000
    367       0.7164      1.00000
    368       0.7199      1.00000
    369       0.7901      1.00000
    370       0.7942      1.00000
    371       0.7973      1.00000
    372       0.8680      1.00000
    373       0.8708      1.00000
    374       0.9290      1.00000
    375       0.9703      1.00000
    376       1.0800      1.00000
    377       1.1028      1.00000
    378       1.1385      1.00000
    379       1.1690      1.00000
    380       1.1738      1.00000
    381       1.1775      1.00000
    382       1.2017      1.00000
    383       1.2356      1.00000
    384       1.2619      1.00000
    385       1.2620      1.00000
    386       1.2626      1.00000
    387       1.2710      1.00000
    388       1.2849      1.00000
    389       1.2989      1.00000
    390       1.3237      1.00000
    391       1.3246      1.00000
    392       1.3299      1.00000
    393       1.3305      1.00000
    394       1.3583      1.00000
    395       1.3766      1.00000
    396       1.3823      1.00000
    397       1.3913      1.00000
    398       1.4151      1.00000
    399       1.4530      1.00000
    400       1.4699      1.00000
    401       1.4760      1.00000
    402       1.5083      1.00000
    403       1.5481      1.00000
    404       1.5524      1.00000
    405       1.5800      1.00000
    406       1.5966      1.00000
    407       1.6290      1.00000
    408       1.6930      1.00000
    409       1.7024      1.00000
    410       1.7256      1.00000
    411       1.7786      1.00000
    412       1.8514      1.00000
    413       1.8636      1.00000
    414       1.9067      1.00000
    415       1.9125      1.00000
    416       1.9230      1.00000
    417       1.9992      1.00000
    418       2.0077      1.00000
    419       2.0154      1.00000
    420       2.0483      1.00000
    421       2.0932      1.00000
    422       2.0993      1.00000
    423       2.1215      1.00000
    424       2.1519      1.00000
    425       4.6876      0.00000
    426       4.7424      0.00000
    427       4.7589      0.00000
    428       4.7828      0.00000
    429       5.9119      0.00000
    430       6.2693      0.00000
    431       6.3737      0.00000
    432       6.7139      0.00000
    433       6.8094      0.00000
    434       6.8371      0.00000
    435       6.8506      0.00000
    436       6.8869      0.00000
    437       6.9072      0.00000
    438       6.9252      0.00000
    439       6.9255      0.00000
    440       6.9282      0.00000
    441       6.9963      0.00000
    442       7.0214      0.00000
    443       7.0283      0.00000
    444       7.0303      0.00000
    445       7.0433      0.00000
    446       7.0596      0.00000
    447       7.0808      0.00000
    448       7.0920      0.00000
    449       7.1184      0.00000
    450       7.1325      0.00000
    451       7.1331      0.00000
    452       7.1540      0.00000
    453       7.1550      0.00000
    454       7.1556      0.00000
    455       7.1936      0.00000
    456       7.2096      0.00000
    457       7.2194      0.00000
    458       7.2598      0.00000
    459       7.2606      0.00000
    460       7.2615      0.00000
    461       7.2734      0.00000
    462       7.2870      0.00000
    463       7.2883      0.00000
    464       7.3180      0.00000
    465       7.3415      0.00000
    466       7.3456      0.00000
    467       7.3472      0.00000
    468       7.3780      0.00000
    469       7.3902      0.00000
    470       7.4209      0.00000
    471       7.4425      0.00000
    472       7.4489      0.00000
    473       7.4585      0.00000
    474       7.4618      0.00000
    475       7.4699      0.00000
    476       7.4908      0.00000
    477       7.4981      0.00000
    478       7.5016      0.00000
    479       7.5082      0.00000
    480       7.5090      0.00000
    481       7.5160      0.00000
    482       7.5233      0.00000
    483       7.5380      0.00000
    484       7.5653      0.00000
    485       7.5689      0.00000
    486       7.6023      0.00000
    487       7.6615      0.00000
    488       7.6793      0.00000
    489       7.7052      0.00000
    490       7.7245      0.00000
    491       7.7663      0.00000
    492       7.7677      0.00000
    493       7.7696      0.00000
    494       7.7862      0.00000
    495       7.7877      0.00000
    496       7.8631      0.00000
    497       7.8715      0.00000
    498       7.8955      0.00000
    499       7.9054      0.00000
    500       7.9119      0.00000
    501       7.9197      0.00000
    502       7.9509      0.00000
    503       7.9943      0.00000
    504       8.0111      0.00000
    505       8.0519      0.00000
    506       8.0648      0.00000
    507       8.1562      0.00000
    508       8.1897      0.00000
    509       8.2057      0.00000
    510       8.2628      0.00000
    511       8.2653      0.00000
    512       8.3102      0.00000
    513       8.3246      0.00000
    514       8.3528      0.00000
    515       8.3560      0.00000
    516       8.3609      0.00000
    517       8.3969      0.00000
    518       8.4046      0.00000
    519       8.4069      0.00000
    520       8.4188      0.00000
    521       8.4242      0.00000
    522       8.4413      0.00000
    523       8.4717      0.00000
    524       8.4890      0.00000
    525       8.4993      0.00000
    526       8.5352      0.00000
    527       8.6112      0.00000
    528       8.6210      0.00000
    529       8.6634      0.00000
    530       8.6692      0.00000
    531       8.6897      0.00000
    532       8.7489      0.00000
    533       8.7745      0.00000
    534       8.7812      0.00000
    535       8.8512      0.00000
    536       8.9217      0.00000
    537       9.0724      0.00000
    538       9.0873      0.00000
    539       9.1148      0.00000
    540       9.1384      0.00000
    541       9.1411      0.00000
    542       9.2095      0.00000
    543       9.2216      0.00000
    544       9.2554      0.00000
    545       9.2862      0.00000
    546       9.5981      0.00000
    547       9.6394      0.00000
    548       9.7013      0.00000
    549       9.7465      0.00000
    550       9.7598      0.00000
    551       9.7690      0.00000
    552       9.7752      0.00000
    553       9.8129      0.00000
    554       9.8258      0.00000
    555       9.8429      0.00000
    556       9.8434      0.00000
    557       9.8592      0.00000
    558       9.8953      0.00000
    559       9.9605      0.00000
    560       9.9971      0.00000
    561      10.0096      0.00000
    562      10.0388      0.00000
    563      10.0422      0.00000
    564      10.0521      0.00000
    565      10.0630      0.00000
    566      10.0845      0.00000
    567      10.1085      0.00000
    568      10.1512      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
 -4.755 -19.262   0.014   0.012  -0.000  -0.017  -0.011   0.000
-19.262   7.218   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.014   0.007 -23.166   0.013  -0.000   7.558  -0.010   0.000
  0.012   0.003   0.013 -23.229   0.000  -0.010   7.601  -0.000
 -0.000  -0.000  -0.000   0.000 -23.238   0.000  -0.000   7.608
 -0.017   0.002   7.558  -0.010   0.000   6.379   0.005  -0.000
 -0.011   0.002  -0.010   7.601  -0.000   0.005   6.365  -0.000
  0.000  -0.000   0.000  -0.000   7.608  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.011   0.000   0.000  -0.008
  0.005   0.007   0.023   0.012  -0.000  -0.009  -0.009   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.011  -0.000   0.012   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.028   0.015  -0.000  -0.011  -0.011   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.024  -0.014  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.756 -19.259   0.016   0.012  -0.000  -0.018  -0.012   0.000
-19.259   7.216   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.016   0.007 -23.165   0.013  -0.000   7.558  -0.010   0.000
  0.012   0.002   0.013 -23.228   0.000  -0.010   7.601  -0.000
 -0.000  -0.000  -0.000   0.000 -23.236   0.000  -0.000   7.607
 -0.018   0.002   7.558  -0.010   0.000   6.380   0.005  -0.000
 -0.012   0.002  -0.010   7.601  -0.000   0.005   6.365  -0.000
  0.000  -0.000   0.000  -0.000   7.607  -0.000  -0.000   6.358
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.006   0.006   0.024   0.012  -0.000  -0.010  -0.009   0.000
 -0.007  -0.009  -0.012   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.022  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.029   0.015  -0.000  -0.012  -0.011   0.000
 -0.008  -0.011  -0.014   0.009   0.000   0.009  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.027  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.016  -0.008  -0.000  -0.022   0.000  -0.014   0.007
 -0.138   1.529  -0.003  -0.001   0.000  -0.040  -0.003   0.000  -0.003   0.200  -0.200   0.001  -0.154   0.002  -0.123   0.122
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.002  -0.000   0.000  -0.069   0.015   0.000   0.033  -0.000   0.062  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.057  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.005  -0.000   0.000
 -0.000  -0.040  -0.080   0.001  -0.000   0.229   0.006  -0.000   0.002  -0.430   0.073   0.001   0.153  -0.001   0.270  -0.042
  0.000  -0.003   0.002  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.033  -0.000   0.276  -0.000   0.024  -0.018
  0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.320  -0.001  -0.001  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.001   2.834  -0.005   0.005   0.202   0.015  -1.680   0.003  -0.003
  0.016   0.200  -0.069  -0.005   0.000  -0.430  -0.036   0.001  -0.005   3.909  -0.256  -0.003  -0.546   0.003  -2.428   0.147
 -0.008  -0.200   0.015   0.013  -0.000   0.073   0.033  -0.001   0.005  -0.256   8.562   0.005   0.240  -0.004   0.145  -5.556
 -0.000   0.001   0.000  -0.000   0.051   0.001  -0.000   0.320   0.202  -0.003   0.005   3.298   0.004  -0.126   0.002  -0.003
 -0.022  -0.154   0.033   0.057  -0.000   0.153   0.276  -0.001   0.015  -0.546   0.240   0.004   9.943  -0.010   0.347  -0.144
  0.000   0.002  -0.000  -0.000  -0.005  -0.001  -0.000  -0.001  -1.680   0.003  -0.004  -0.126  -0.010   0.998  -0.002   0.002
 -0.014  -0.123   0.062   0.003  -0.000   0.270   0.024  -0.001   0.003  -2.428   0.145   0.002   0.347  -0.002   1.529  -0.090
  0.007   0.122  -0.012  -0.012   0.000  -0.042  -0.018   0.001  -0.003   0.147  -5.556  -0.003  -0.144   0.002  -0.090   3.650
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.212  -0.127   0.002  -0.003  -2.094  -0.003   0.080  -0.001   0.002
  0.020   0.085  -0.027  -0.050   0.000  -0.097  -0.195   0.000  -0.010   0.347  -0.144  -0.003  -6.547   0.007  -0.230   0.092
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.004
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.004  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.314   1.656  10.196
    2        2.226   6.314   1.656  10.196
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.648  10.206
    7        2.230   6.319   1.617  10.166
    8        2.230   6.319   1.617  10.166
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.238   6.340   1.648  10.227
   12        2.230   6.319   1.620  10.168
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.318   1.620  10.168
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.321   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.234   6.324   1.633  10.192
   28        2.229   6.319   1.619  10.168
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.230   6.319   1.620  10.169
   32        2.230   6.319   1.620  10.169
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.168
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.551   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.121
   48        1.576   3.541   0.000   5.116
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.116
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.892
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.128
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.128
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.140
   67        1.576   3.549   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.552   0.000   5.128
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.552   0.000   5.128
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.576   3.554   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.549   0.000   5.125
   94        1.576   3.549   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.649  57.033 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.002
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.002
   25       -0.000   0.000  -0.003  -0.002
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.741
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.011
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.030   0.000   0.031
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.030   0.000   0.031
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.024   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.385  -0.235   3.208
 
    CHARGE:  cpu time    0.1194: real time    0.1194
    FORLOC:  cpu time    0.0326: real time    0.0328
    FORHF :  cpu time  115.5859: real time  117.8618
    FORNL :  cpu time    0.8848: real time    0.9069
    STRESS:  cpu time    2.4340: real time    2.4899
    FORCOR:  cpu time    0.3495: real time    0.3505
    FORHAR:  cpu time    0.0441: real time    0.0441
    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  -21674.66555-21533.79666-14635.70568    -3.30410     0.65761     2.73832
  Hartree  7185.52238  7206.73427 11742.71010    -1.90288     0.36314     1.51465
  E(xc)   -3309.33462 -3309.54821 -3308.25754    -0.00185     0.00079     0.00316
  Local     166.57846    42.35872-11320.62916     5.04911    -1.01511    -4.24434
  n-local -1025.29635 -1019.69970 -1022.41864     0.04573    -0.01154    -0.03879
  augment  2313.47747  2309.73807  2305.11754    -0.00357     0.00535     0.02362
  Kinetic 15846.80658 15812.43602 15744.65490     0.17368     0.00567     0.05253
  Fock    -2678.06892 -2678.79466 -2680.20101     0.01320    -0.02881    -0.04871
  -------------------------------------------------------------------------------------
  Total      -5.73732    -1.32893    -5.48626     0.06931    -0.02291     0.00044
  in kB      -7.48656    -1.73410    -7.15896     0.09044    -0.02990     0.00057
  external pressure =       -5.46 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
 -----------------------------------------------------------------------------------------------
   0.320E+00 0.107E+03 -.371E+02   -.320E+00 -.106E+03 0.374E+02   0.358E-02 -.125E+01 -.407E+00   -.205E-03 0.293E-02 0.568E-02
   -.552E+00 -.107E+03 -.371E+02   0.550E+00 0.106E+03 0.374E+02   -.165E-02 0.124E+01 -.407E+00   -.309E-04 -.163E-02 0.570E-02
   0.134E+03 0.382E+00 -.230E+02   -.134E+03 -.387E+00 0.227E+02   0.355E+00 0.157E-01 -.351E+00   0.496E-02 0.130E-02 -.896E-02
   0.235E+02 0.489E+02 0.946E+00   -.235E+02 -.488E+02 -.975E+00   -.842E-01 0.184E+00 0.795E-01   -.419E-02 -.371E-02 0.158E-02
   0.232E+02 -.490E+02 0.786E+00   -.232E+02 0.488E+02 -.804E+00   -.101E+00 -.179E+00 0.765E-01   -.335E-02 0.905E-02 -.328E-05
   -.134E+03 -.265E+00 -.230E+02   0.134E+03 0.271E+00 0.227E+02   -.355E+00 -.121E-01 -.352E+00   -.478E-02 -.218E-02 -.891E-02
   -.231E+02 0.488E+02 0.913E+00   0.232E+02 -.487E+02 -.929E+00   0.999E-01 0.179E+00 0.760E-01   0.329E-02 -.832E-02 -.257E-04
   -.234E+02 -.488E+02 0.851E+00   0.235E+02 0.487E+02 -.876E+00   0.803E-01 -.175E+00 0.764E-01   0.523E-02 0.381E-02 0.209E-02
   -.467E+00 -.201E+03 -.971E+02   0.439E+00 0.201E+03 0.987E+02   -.155E-01 -.905E+00 0.248E+01   -.150E-02 0.828E-02 0.556E-02
   0.272E+00 0.201E+03 -.971E+02   -.247E+00 -.201E+03 0.987E+02   0.339E-02 0.905E+00 0.248E+01   0.113E-02 -.851E-02 0.557E-02
   -.190E+00 -.209E-01 -.115E+02   0.192E+00 0.178E-01 0.122E+02   -.532E-02 -.110E-02 0.296E+00   -.702E-04 0.667E-03 -.377E-02
   0.475E+02 -.463E+02 -.503E+02   -.477E+02 0.461E+02 0.499E+02   -.213E+00 -.975E-01 -.376E+00   -.478E-03 0.362E-02 -.476E-02
   0.484E+02 0.454E+02 -.504E+02   -.487E+02 -.452E+02 0.500E+02   -.705E-01 0.298E-01 -.363E+00   -.439E-02 -.149E-02 -.518E-02
   0.140E+02 -.385E+00 -.180E+02   -.140E+02 0.374E+00 0.179E+02   -.877E-01 -.659E-02 -.129E+00   -.207E-02 0.936E-03 0.858E-03
   -.485E+02 -.455E+02 -.505E+02   0.488E+02 0.453E+02 0.501E+02   0.684E-01 -.314E-01 -.374E+00   0.619E-02 0.116E-03 -.509E-02
   -.476E+02 0.463E+02 -.503E+02   0.478E+02 -.461E+02 0.500E+02   0.200E+00 0.973E-01 -.379E+00   0.243E-02 -.435E-02 -.429E-02
   -.144E+02 0.146E+00 -.178E+02   0.144E+02 -.136E+00 0.177E+02   0.751E-01 0.421E-02 -.128E+00   0.200E-02 0.598E-03 0.309E-03
   0.304E+02 -.497E+02 0.730E+01   -.308E+02 0.493E+02 -.683E+01   -.515E+00 -.374E+00 0.214E+00   -.529E-02 0.750E-02 0.206E-02
   0.297E+02 0.498E+02 0.739E+01   -.302E+02 -.493E+02 -.688E+01   -.487E+00 0.385E+00 0.226E+00   -.848E-02 -.102E-01 -.333E-04
   0.663E+01 0.122E+00 0.993E+01   -.671E+01 -.128E+00 -.994E+01   -.121E+00 0.305E-01 0.924E-02   -.290E-02 -.137E-02 0.283E-02
   0.506E+00 -.206E+02 0.581E+01   -.504E+00 0.204E+02 -.570E+01   -.200E-01 -.211E+00 0.117E+00   0.153E-02 0.495E-02 -.554E-04
   -.276E+00 0.204E+02 0.570E+01   0.268E+00 -.202E+02 -.558E+01   0.186E-01 0.194E+00 0.112E+00   -.188E-03 -.482E-02 0.966E-04
   0.819E+00 -.225E+00 0.700E+01   -.829E+00 0.218E+00 -.695E+01   0.548E-01 -.209E-01 0.996E-01   -.542E-03 0.157E-02 -.204E-02
   -.298E+02 -.498E+02 0.742E+01   0.302E+02 0.493E+02 -.691E+01   0.490E+00 -.379E+00 0.233E+00   0.781E-02 0.868E-02 0.359E-04
   -.304E+02 0.498E+02 0.722E+01   0.308E+02 -.493E+02 -.675E+01   0.514E+00 0.377E+00 0.215E+00   0.528E-02 -.872E-02 0.164E-02
   -.684E+01 0.531E-01 0.958E+01   0.693E+01 -.577E-01 -.960E+01   0.122E+00 -.111E-01 0.574E-02   0.173E-02 0.176E-02 0.364E-02
   0.149E+03 0.219E+00 0.221E+03   -.149E+03 -.225E+00 -.220E+03   0.663E+00 0.115E-01 0.114E+01   -.940E-02 -.204E-02 -.542E-02
   0.373E+02 0.602E+02 0.268E+02   -.373E+02 -.602E+02 -.270E+02   -.659E-01 -.628E-01 -.237E+00   -.480E-02 -.398E-02 0.662E-02
   0.375E+02 -.605E+02 0.270E+02   -.375E+02 0.605E+02 -.272E+02   -.518E-01 0.502E-01 -.236E+00   -.615E-02 0.554E-02 0.765E-02
   0.147E-01 0.214E+00 0.501E+02   -.132E-01 -.214E+00 -.496E+02   -.257E-03 0.251E-02 0.677E+00   0.475E-03 -.551E-03 0.217E-02
   0.589E-01 0.220E+02 0.166E+02   -.643E-01 -.221E+02 -.166E+02   -.579E-02 0.232E-01 0.379E-01   0.731E-03 -.576E-02 0.290E-02
   0.468E+00 -.218E+02 0.170E+02   -.462E+00 0.219E+02 -.170E+02   0.668E-02 -.163E-01 0.407E-01   -.637E-03 0.739E-02 0.164E-02
   -.149E+03 -.124E+00 0.220E+03   0.149E+03 0.131E+00 -.220E+03   -.663E+00 -.113E-01 0.114E+01   0.918E-02 0.775E-03 -.513E-02
   -.376E+02 0.605E+02 0.270E+02   0.377E+02 -.605E+02 -.272E+02   0.526E-01 -.499E-01 -.235E+00   0.570E-02 -.470E-02 0.728E-02
   -.374E+02 -.602E+02 0.269E+02   0.375E+02 0.602E+02 -.271E+02   0.663E-01 0.630E-01 -.241E+00   0.467E-02 0.394E-02 0.688E-02
   -.726E-01 0.373E-01 -.112E+03   0.802E-01 -.348E-01 0.113E+03   -.589E-02 -.264E-02 -.741E+00   -.366E-03 -.549E-03 0.127E-01
   0.784E+00 0.358E+02 0.770E+02   -.868E+00 -.352E+02 -.837E+02   0.765E-01 -.549E+00 0.588E+01   -.910E-03 -.251E-02 -.223E-02
   -.102E+01 -.359E+02 0.771E+02   0.112E+01 0.353E+02 -.838E+02   -.939E-01 0.547E+00 0.589E+01   -.188E-04 0.266E-02 -.260E-02
   0.362E+02 0.790E+00 0.835E+02   -.355E+02 -.875E+00 -.918E+02   -.578E+00 0.718E-01 0.722E+01   0.359E-02 0.137E-02 -.295E-02
   0.426E+01 0.167E+02 0.863E+02   -.352E+01 -.167E+02 -.933E+02   -.637E+00 -.502E-01 0.608E+01   -.361E-02 -.242E-02 -.306E-02
   0.409E+01 -.157E+02 0.862E+02   -.333E+01 0.155E+02 -.932E+02   -.656E+00 0.151E+00 0.606E+01   -.363E-02 0.472E-02 -.255E-02
   -.363E+02 -.732E+00 0.835E+02   0.356E+02 0.815E+00 -.918E+02   0.567E+00 -.694E-01 0.721E+01   -.312E-02 -.211E-02 -.386E-02
   -.415E+01 0.158E+02 0.862E+02   0.339E+01 -.157E+02 -.932E+02   0.654E+00 -.148E+00 0.606E+01   0.391E-02 -.472E-02 -.269E-02
   -.430E+01 -.167E+02 0.865E+02   0.357E+01 0.166E+02 -.934E+02   0.635E+00 0.569E-01 0.608E+01   0.379E-02 0.274E-02 -.404E-02
   0.179E+00 -.311E+03 -.213E+03   -.237E+00 0.328E+03 0.229E+03   0.517E-01 -.155E+02 -.140E+02   -.104E-02 0.429E-02 0.603E-02
   -.283E+00 0.311E+03 -.213E+03   0.341E+00 -.328E+03 0.229E+03   -.511E-01 0.155E+02 -.139E+02   0.104E-02 -.490E-02 0.688E-02
   -.552E-01 0.135E+00 -.120E+03   0.570E-01 -.147E+00 0.128E+03   -.168E-02 0.760E-02 -.678E+01   -.120E-03 0.147E-03 0.878E-03
   0.646E+02 -.208E+02 -.105E+03   -.666E+02 0.198E+02 0.112E+03   0.176E+01 0.915E+00 -.601E+01   0.668E-02 0.369E-02 -.307E-02
   0.652E+02 0.200E+02 -.104E+03   -.673E+02 -.188E+02 0.111E+03   0.182E+01 -.102E+01 -.599E+01   0.689E-02 -.344E-02 -.152E-02
   0.504E+01 -.332E+00 -.991E+02   -.502E+01 0.363E+00 0.106E+03   -.260E-02 -.291E-01 -.595E+01   -.693E-02 0.936E-03 -.432E-02
   -.652E+02 -.202E+02 -.104E+03   0.673E+02 0.191E+02 0.111E+03   -.182E+01 0.998E+00 -.598E+01   -.683E-02 0.311E-02 -.228E-02
   -.646E+02 0.208E+02 -.105E+03   0.666E+02 -.198E+02 0.111E+03   -.176E+01 -.919E+00 -.600E+01   -.639E-02 -.423E-02 -.365E-02
   -.502E+01 0.169E+00 -.994E+02   0.500E+01 -.180E+00 0.106E+03   0.311E-02 0.795E-02 -.598E+01   0.692E-02 -.295E-03 -.446E-02
   -.671E-01 0.476E-02 0.150E+03   0.700E-01 -.309E-02 -.152E+03   -.135E-02 -.106E-02 0.161E+01   -.314E-03 -.446E-03 -.176E-01
   0.346E+00 0.485E+02 -.746E+02   -.371E+00 -.486E+02 0.817E+02   0.187E-01 0.685E-01 -.619E+01   -.273E-03 0.320E-02 0.387E-02
   -.457E+00 -.485E+02 -.747E+02   0.482E+00 0.486E+02 0.818E+02   -.173E-01 -.700E-01 -.618E+01   -.282E-03 -.302E-02 0.427E-02
   0.398E+02 0.255E+00 -.463E+02   -.389E+02 -.281E+00 0.502E+02   -.779E+00 0.245E-01 -.344E+01   -.690E-02 0.203E-03 -.559E-03
   0.162E+02 0.149E+02 -.936E+02   -.166E+02 -.147E+02 0.101E+03   0.357E+00 -.183E+00 -.657E+01   -.308E-02 -.495E-02 0.217E-02
   0.157E+02 -.150E+02 -.936E+02   -.161E+02 0.148E+02 0.101E+03   0.309E+00 0.172E+00 -.657E+01   -.322E-02 0.585E-02 0.260E-02
   -.397E+02 -.177E+00 -.463E+02   0.388E+02 0.204E+00 0.503E+02   0.783E+00 -.255E-01 -.344E+01   0.729E-02 -.102E-02 -.552E-03
   -.158E+02 0.150E+02 -.936E+02   0.162E+02 -.148E+02 0.101E+03   -.307E+00 -.175E+00 -.659E+01   0.363E-02 -.511E-02 0.225E-02
   -.160E+02 -.149E+02 -.935E+02   0.164E+02 0.147E+02 0.101E+03   -.350E+00 0.186E+00 -.656E+01   0.312E-02 0.508E-02 0.274E-02
   0.264E+03 0.350E+00 0.123E+03   -.282E+03 -.434E+00 -.135E+03   0.155E+02 0.747E-01 0.106E+02   0.259E-02 -.384E-03 -.579E-02
   0.293E+02 0.371E+02 0.103E+03   -.299E+02 -.366E+02 -.111E+03   0.457E+00 -.515E+00 0.673E+01   -.237E-02 -.330E-02 0.149E-02
   0.295E+02 -.377E+02 0.103E+03   -.301E+02 0.371E+02 -.111E+03   0.474E+00 0.499E+00 0.674E+01   -.252E-02 0.519E-02 0.275E-02
   0.264E-01 0.265E-01 0.773E+02   -.255E-01 -.258E-01 -.811E+02   -.697E-03 -.534E-03 0.333E+01   0.383E-03 -.414E-03 0.326E-02
   -.237E+00 0.277E+02 0.101E+03   0.258E+00 -.287E+02 -.109E+03   -.152E-01 0.859E+00 0.634E+01   0.953E-03 0.638E-02 -.743E-03
   0.478E+00 -.277E+02 0.101E+03   -.509E+00 0.287E+02 -.108E+03   0.223E-01 -.854E+00 0.632E+01   -.686E-03 -.618E-02 -.426E-03
   -.264E+03 -.337E+00 0.123E+03   0.282E+03 0.418E+00 -.135E+03   -.155E+02 -.714E-01 0.106E+02   -.275E-02 -.604E-03 -.585E-02
   -.296E+02 0.377E+02 0.103E+03   0.301E+02 -.371E+02 -.111E+03   -.473E+00 -.502E+00 0.674E+01   0.244E-02 -.499E-02 0.271E-02
   -.293E+02 -.371E+02 0.103E+03   0.298E+02 0.365E+02 -.111E+03   -.448E+00 0.524E+00 0.674E+01   0.200E-02 0.335E-02 0.191E-02
   0.312E+02 -.361E+02 0.145E+03   -.308E+02 0.361E+02 -.152E+03   -.308E+00 0.143E-01 0.629E+01   -.964E-02 0.310E-02 0.184E-02
   0.312E+02 0.360E+02 0.145E+03   -.308E+02 -.360E+02 -.152E+03   -.299E+00 -.396E-01 0.626E+01   -.723E-02 -.345E-02 0.106E-03
   0.706E+01 0.140E+00 0.109E+03   -.674E+01 -.164E+00 -.116E+03   -.281E+00 0.208E-01 0.622E+01   -.459E-02 0.131E-02 0.390E-02
   -.122E-01 -.807E+01 0.112E+03   0.183E-01 0.796E+01 -.119E+03   -.718E-02 0.981E-01 0.638E+01   0.973E-03 0.417E-02 0.725E-03
   0.759E-01 0.792E+01 0.112E+03   -.769E-01 -.779E+01 -.119E+03   0.181E-02 -.114E+00 0.637E+01   -.663E-03 -.443E-02 0.511E-03
   0.139E+00 -.169E+00 0.106E+03   -.137E+00 0.179E+00 -.114E+03   -.123E-02 -.973E-02 0.628E+01   -.546E-03 0.101E-02 0.541E-02
   -.312E+02 -.361E+02 0.145E+03   0.309E+02 0.360E+02 -.152E+03   0.297E+00 0.354E-01 0.625E+01   0.699E-02 0.247E-02 0.877E-03
   -.312E+02 0.361E+02 0.145E+03   0.309E+02 -.361E+02 -.152E+03   0.308E+00 -.128E-01 0.628E+01   0.950E-02 -.322E-02 0.213E-02
   -.710E+01 -.116E+00 0.109E+03   0.678E+01 0.137E+00 -.117E+03   0.287E+00 -.176E-01 0.625E+01   0.416E-02 -.341E-03 0.448E-02
   0.227E+02 -.119E+00 -.111E+03   -.229E+02 0.141E+00 0.121E+03   0.128E+00 -.195E-01 -.863E+01   -.296E-02 -.262E-03 -.251E-02
   0.720E+01 0.120E+02 -.846E+02   -.700E+01 -.112E+02 0.911E+02   -.180E+00 -.742E+00 -.568E+01   -.149E-02 -.390E-02 0.250E-03
   0.722E+01 -.128E+02 -.844E+02   -.702E+01 0.120E+02 0.910E+02   -.180E+00 0.674E+00 -.567E+01   -.227E-02 0.544E-02 -.546E-03
   -.483E-02 0.414E+00 -.110E+03   0.747E-02 -.455E+00 0.119E+03   -.286E-02 0.331E-01 -.770E+01   0.353E-03 -.426E-03 0.212E-02
   0.249E+00 0.591E+01 -.933E+02   -.272E+00 -.554E+01 0.100E+03   0.218E-01 -.322E+00 -.609E+01   0.130E-03 -.255E-02 0.219E-02
   0.220E+00 -.521E+01 -.935E+02   -.228E+00 0.475E+01 0.101E+03   0.660E-02 0.399E+00 -.612E+01   0.188E-03 0.382E-02 0.264E-02
   -.227E+02 0.130E+00 -.111E+03   0.229E+02 -.141E+00 0.121E+03   -.130E+00 0.764E-02 -.862E+01   0.259E-02 -.679E-03 -.227E-02
   -.720E+01 0.126E+02 -.846E+02   0.699E+01 -.118E+02 0.911E+02   0.192E+00 -.690E+00 -.569E+01   0.190E-02 -.468E-02 -.663E-04
   -.717E+01 -.124E+02 -.847E+02   0.695E+01 0.116E+02 0.912E+02   0.188E+00 0.716E+00 -.567E+01   0.957E-03 0.393E-02 0.134E-02
   0.438E+02 -.401E+02 -.136E+03   -.452E+02 0.399E+02 0.144E+03   0.121E+01 0.185E+00 -.630E+01   -.220E-02 0.114E-01 -.313E-02
   0.415E+02 0.395E+02 -.137E+03   -.426E+02 -.393E+02 0.144E+03   0.969E+00 -.222E+00 -.632E+01   -.224E-02 -.982E-02 -.704E-03
   0.868E+01 0.460E+00 -.109E+03   -.930E+01 -.496E+00 0.117E+03   0.545E+00 0.328E-01 -.651E+01   -.313E-02 -.685E-04 -.443E-02
   0.161E+01 -.721E+01 -.120E+03   -.178E+01 0.673E+01 0.128E+03   0.148E+00 0.426E+00 -.712E+01   0.542E-03 0.468E-02 -.107E-02
   -.124E+01 0.714E+01 -.120E+03   0.138E+01 -.665E+01 0.128E+03   -.115E+00 -.433E+00 -.711E+01   0.881E-04 -.524E-02 -.688E-03
   0.412E+00 -.882E-01 -.108E+03   -.443E+00 0.925E-01 0.115E+03   0.304E-01 -.485E-02 -.659E+01   -.423E-03 0.927E-03 0.667E-03
   -.413E+02 -.395E+02 -.137E+03   0.424E+02 0.392E+02 0.144E+03   -.946E+00 0.226E+00 -.633E+01   0.193E-02 0.908E-02 -.102E-02
   -.435E+02 0.401E+02 -.136E+03   0.448E+02 -.399E+02 0.144E+03   -.118E+01 -.183E+00 -.630E+01   0.180E-02 -.120E-01 -.277E-02
   -.848E+01 -.418E+00 -.109E+03   0.907E+01 0.443E+00 0.116E+03   -.521E+00 -.224E-01 -.648E+01   0.254E-02 0.140E-02 -.437E-02
   0.983E-01 -.414E+02 0.606E+02   -.121E+00 0.428E+02 -.642E+02   0.195E-01 -.128E+01 0.316E+01   -.684E-03 -.171E-02 0.266E-02
   -.947E-01 0.414E+02 0.606E+02   0.113E+00 -.429E+02 -.643E+02   -.177E-01 0.128E+01 0.317E+01   -.108E-03 0.868E-03 0.255E-02
   -.332E+00 0.768E-01 0.102E+03   0.370E+00 -.876E-01 -.109E+03   -.362E-01 0.951E-02 0.618E+01   -.487E-03 0.862E-03 -.343E-03
   0.225E+02 -.202E+02 0.106E+03   -.233E+02 0.210E+02 -.115E+03   0.741E+00 -.658E+00 0.734E+01   -.391E-02 0.138E-02 -.994E-03
   0.226E+02 0.200E+02 0.106E+03   -.235E+02 -.208E+02 -.115E+03   0.735E+00 0.631E+00 0.735E+01   -.550E-02 -.950E-03 -.253E-02
   0.783E+01 -.101E+00 0.102E+03   -.803E+01 0.104E+00 -.109E+03   0.188E+00 -.316E-02 0.648E+01   -.637E-03 0.654E-03 -.249E-02
   -.226E+02 -.202E+02 0.106E+03   0.234E+02 0.209E+02 -.115E+03   -.730E+00 -.642E+00 0.736E+01   0.610E-02 0.756E-04 -.284E-02
   -.225E+02 0.202E+02 0.106E+03   0.233E+02 -.209E+02 -.114E+03   -.733E+00 0.646E+00 0.734E+01   0.451E-02 -.195E-02 -.109E-02
   -.910E+01 -.180E-01 0.101E+03   0.944E+01 0.183E-01 -.109E+03   -.309E+00 -.130E-02 0.642E+01   0.596E-03 0.138E-02 -.223E-02
 -----------------------------------------------------------------------------------------------
   -.163E-01 -.160E-01 0.145E+02   0.275E-12 0.160E-12 0.881E-12   0.216E-01 0.724E-02 -.252E+01   -.628E-04 0.682E-03 -.848E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00074      5.63878      2.38654        -0.002165      0.039468      0.004255
     -0.00080      9.45617      2.38652         0.002195     -0.038012      0.007577
      3.82613      1.88852      2.34822        -0.006513     -0.010547      0.000607
      3.77171      5.66769      2.40089        -0.003811      0.009699     -0.006737
      3.77052      9.42972      2.40113        -0.002374     -0.011559     -0.009175
      7.49522      1.88568      2.34826         0.006138      0.009423      0.005138
      7.55084      5.66562      2.40125         0.004016      0.014979     -0.010225
      7.54933      9.42851      2.40089         0.005200     -0.015015     -0.004572
     -0.00394     -0.08068      0.11391         0.003288      0.005019      0.005155
      0.00321      3.85479      0.11346        -0.006512     -0.004381      0.003273
     -0.00033      7.54772     -0.01082         0.003836     -0.001563     -0.005972
      3.75456     -0.01041     -0.01873        -0.009220     -0.020520      0.015153
      3.76294      3.78257     -0.01898        -0.004649      0.013289      0.011326
      3.77384      7.54710     -0.00470        -0.009503      0.002400      0.012743
      7.55759     -0.00852     -0.01915         0.013090     -0.015879      0.012006
      7.56601      3.78432     -0.01878         0.010797      0.021938      0.010585
      7.54821      7.54814     -0.00386         0.002020      0.000223      0.016953
      1.85149     -0.02940      7.20167         0.005968     -0.024322     -0.020385
      1.85477      3.80501      7.20175         0.019914      0.022251      0.000915
      1.88473      7.54877      7.18159        -0.012479     -0.000839     -0.004558
      5.65838     -0.01711      7.20493        -0.001296      0.011967     -0.021632
      5.66260      3.78919      7.20473         0.000093     -0.003625     -0.019227
      5.66325      7.54633      7.18772        -0.005969     -0.002459     -0.007063
      9.46634     -0.03082      7.20205        -0.014562     -0.018289      0.001702
      9.46954      3.80325      7.20156        -0.004147      0.029174     -0.016829
      9.43838      7.54733      7.18059         0.011989     -0.007943      0.003099
      1.98142      1.88784      4.86791        -0.056196     -0.008336     -0.026123
      1.88467      5.66258      4.77685         0.016235      0.000980      0.004120
      1.88457      9.43308      4.77699         0.012391      0.005147     -0.003351
      5.66058      1.88684      4.84433         0.003304     -0.000703      0.007742
      5.66047      5.65956      4.79312         0.002324      0.014151     -0.008445
      5.66081      9.43529      4.79393        -0.001149     -0.010912     -0.025773
      9.34005      1.88597      4.86776         0.052924      0.007825     -0.026509
      9.43683      5.66193      4.77693        -0.014016     -0.003237      0.000058
      9.43662      9.43310      4.77671        -0.014710     -0.004827     -0.008493
      0.00003      1.88705      0.15027         0.000350     -0.001104     -0.016894
     -0.00205      5.71048      0.36942         0.002404      0.005428     -0.000836
      0.00221      9.38498      0.36960        -0.002438     -0.005162     -0.003722
      3.81094      1.88737      0.39265        -0.001459     -0.002047     -0.000030
      3.79705      5.66175      0.42376         0.001206     -0.008679      0.001768
      3.79452      9.43399      0.42336         0.001843      0.010021     -0.001721
      7.51034      1.88664      0.39289         0.000419      0.001469     -0.001228
      7.52696      5.66130      0.42348        -0.001264     -0.011672     -0.002053
      7.52438      9.43374      0.42403        -0.000728      0.009420     -0.003204
     -0.00540     -0.07221      1.90900         0.000249      0.015540     -0.019349
      0.00496      3.84613      1.90858        -0.001056     -0.015098     -0.013339
     -0.00008      7.54772      1.95474        -0.000410     -0.002924     -0.035982
      3.68995      0.01623      1.99401        -0.005387      0.017531     -0.000180
      3.69049      3.75865      1.99454        -0.000960     -0.023869     -0.000734
      3.77801      7.54833      1.98931         0.004733     -0.002430      0.001341
      7.63082      0.01533      1.99474         0.000460      0.026904     -0.002264
      7.63137      3.75776      1.99429         0.003991     -0.017755     -0.002045
      7.54348      7.54714      1.98924        -0.004340     -0.002061     -0.000214
     -0.00002      1.88695      4.63563         0.000916     -0.000013      0.048589
      0.00052      5.65259      4.38650        -0.004708     -0.011089     -0.000795
     -0.00057      9.44265      4.38645         0.005016      0.010721      0.000971
      3.79863      1.88672      4.37161        -0.003181      0.002189     -0.002403
      3.78302      5.67218      4.37720        -0.003784      0.000283     -0.007952
      3.78235      9.42392      4.37715        -0.003999     -0.003030     -0.009965
      7.52276      1.88714      4.37164         0.002028     -0.002856     -0.002829
      7.53905      5.67115      4.37712         0.007491      0.001538     -0.011868
      7.53846      9.42323      4.37703         0.000054      0.000196     -0.003737
      1.87027      1.88537      2.78829         0.012960      0.001994      0.015670
      1.89380      5.68016      2.81594         0.011524     -0.001979     -0.012197
      1.89255      9.41699      2.81533         0.014181      0.005036     -0.003581
      5.66065      1.88704      2.79541         0.000408     -0.000431      0.011716
      5.66084      5.61794      2.80026         0.004031     -0.011558     -0.003414
      5.66056      9.47733      2.80013        -0.006760      0.011638     -0.000614
      9.45115      1.88851      2.78829        -0.013338     -0.001922      0.015107
      9.42882      5.67826      2.81531        -0.013368     -0.005161     -0.004653
      9.42754      9.41508      2.81586        -0.011126      0.002906     -0.011069
      1.93141     -0.00506      5.18974         0.004358     -0.001136      0.018042
      1.93226      3.77950      5.18948         0.006853     -0.002583      0.009022
      1.89829      7.54814      5.20526        -0.011347      0.000823     -0.008628
      5.66030     -0.00137      5.21306        -0.001255      0.004536      0.007771
      5.66102      3.77491      5.21302         0.000195     -0.006525      0.004994
      5.66149      7.54725      5.20411         0.000478      0.000260      0.012163
      9.38913     -0.00559      5.18933        -0.006929      0.002961      0.011818
      9.38995      3.77873      5.18963        -0.004119      0.002446      0.016875
      9.42330      7.54715      5.20497         0.011299      0.000125     -0.005613
      1.89266      1.88734      6.77180         0.007217     -0.000882     -0.005322
      1.88217      5.66052      6.77449        -0.003692     -0.006187      0.010241
      1.88102      9.43525      6.77544        -0.004447      0.012531      0.005270
      5.66066      1.88680      6.78036        -0.000383     -0.003035     -0.003752
      5.66142      5.65974      6.77719         0.000977      0.003698      0.018406
      5.66050      9.43485      6.77711        -0.000672     -0.001740      0.020341
      9.42861      1.88654      6.77175        -0.008030     -0.003229     -0.004175
      9.44026      5.65988      6.77519         0.004309     -0.007445      0.004979
      9.43918      9.43490      6.77422         0.002834      0.007461      0.013742
      1.88574     -0.05119      9.16337         0.003381     -0.002670     -0.003471
      1.88858      3.82700      9.16190         0.006981      0.001675      0.005301
      1.90036      7.54632      9.15598         0.000664      0.000933     -0.000315
      5.65930     -0.02882      9.17488        -0.004279      0.015225      0.020189
      5.66187      3.80252      9.17471         0.005758     -0.015997      0.022370
      5.66143      7.54744      9.16287         0.002550     -0.000293     -0.011392
      9.43259     -0.05305      9.16204        -0.007057     -0.001027      0.003315
      9.43558      3.82508      9.16327        -0.009027      0.002662     -0.003528
      9.42126      7.54897      9.15579        -0.000718      0.000976     -0.001621
     -0.00116      0.02693      7.55593        -0.000827     -0.003729     -0.002748
      0.00096      3.74695      7.55590        -0.002123      0.003133     -0.003216
      0.00016      7.54763      7.57209        -0.004305      0.000928      0.007362
      3.77151      0.01289      7.60409        -0.004403     -0.001315      0.009577
      3.77433      3.76123      7.60435        -0.003314     -0.002204      0.004387
      3.77713      7.54769      7.59449         0.016422      0.000589     -0.000328
      7.54684      0.01257      7.60456         0.003758      0.001512      0.002967
      7.54972      3.76079      7.60410         0.005342      0.000270      0.011404
      7.54523      7.54729      7.59406        -0.008855      0.000309     -0.000057
 -----------------------------------------------------------------------------------
    total drift:                                0.013601      0.001435     -0.234448


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01872767 eV

  energy  without entropy=    -1173.01872767  energy(sigma->0) =    -1173.01872767
 
 d Force = 0.1988527E-03[ 0.456E-04, 0.352E-03]  d Energy = 0.1726314E-03 0.262E-04
 d Force =-0.8615124E+00[-0.861E+00,-0.862E+00]  d Ewald  =-0.8615117E+00-0.717E-06


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


    POTLOK:  cpu time    2.7515: real time    2.7603


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0505
    FEWALD:  cpu time    0.0030: real time    0.0036

 real space projection operators:
  total allocation   :      26262.38 KBytes
  max/ min on nodes  :       2195.84       2175.52

    ORTHCH:  cpu time    0.3253: real time    0.3291
     LOOP+:  cpu time  433.0641: real time  440.5617


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


    POTLOK:  cpu time    0.3177: real time    0.3236
    SETDIJ:  cpu time    2.4338: real time    2.4512
     EDDAV:  cpu time   58.9745: real time   59.7488
       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   61.8477: real time   62.6454

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1003700E-01  (-0.4863357E-01)
 number of electron     851.9999764 magnetization       3.9999991
 augmentation part      163.9572516 magnetization       0.8745545

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.11332782
  -exchange      EXHF   =      2657.72621411
  -V(xc)+E(xc)   XCENC  =      3212.53158289
  PAW double counting   =    103451.03821289  -102498.98652428
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.60978298
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.00869511 eV

  energy without entropy =    -1173.00869511  energy(sigma->0) =    -1173.00869511
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3200
    SETDIJ:  cpu time    2.4407: real time    2.4415
     EDDAV:  cpu time   57.7563: real time   58.2373
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1230: real time    0.1266
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6412: real time   61.1278

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.1025842E-01  (-0.4890093E-02)
 number of electron     851.9999765 magnetization       3.9999992
 augmentation part      163.9576571 magnetization       0.8746180

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.09188429
  -exchange      EXHF   =      2657.72636426
  -V(xc)+E(xc)   XCENC  =      3212.53010694
  PAW double counting   =    103451.14620897  -102499.09273496
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.64194452
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01895352 eV

  energy without entropy =    -1173.01895352  energy(sigma->0) =    -1173.01895352
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3244
    SETDIJ:  cpu time    2.4383: real time    2.4599
     EDDAV:  cpu time   59.3660: real time   60.1614
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1236: real time    0.1241
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.2521: real time   63.0721

 eigenvalue-minimisations  :  2992
 total energy-change (2. order) :-0.6629349E-03  (-0.4726434E-03)
 number of electron     851.9999765 magnetization       3.9999992
 augmentation part      163.9579011 magnetization       0.8746623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.12287881
  -exchange      EXHF   =      2657.72518736
  -V(xc)+E(xc)   XCENC  =      3212.52982210
  PAW double counting   =    103451.26402625  -102499.20932309
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.61138035
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01961646 eV

  energy without entropy =    -1173.01961646  energy(sigma->0) =    -1173.01961646
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3198: real time    0.3212
    SETDIJ:  cpu time    2.4322: real time    2.4455
     EDDAV:  cpu time   60.8172: real time   61.5069
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1252
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   63.6971: real time   64.4019

 eigenvalue-minimisations  :  2824
 total energy-change (2. order) : 0.4088634E-04  (-0.3394252E-04)
 number of electron     851.9999765 magnetization       3.9999992
 augmentation part      163.9579266 magnetization       0.8747051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.13727880
  -exchange      EXHF   =      2657.72516530
  -V(xc)+E(xc)   XCENC  =      3212.52941507
  PAW double counting   =    103451.25475557  -102499.20413282
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.59242998
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01957557 eV

  energy without entropy =    -1173.01957557  energy(sigma->0) =    -1173.01957557
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3193: real time    0.3231
    SETDIJ:  cpu time    2.4558: real time    2.4689
     EDDAV:  cpu time   58.5662: real time   59.2346
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1221: real time    0.1221
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.4657: real time   62.1508

 eigenvalue-minimisations  :  2672
 total energy-change (2. order) : 0.1040081E-04  (-0.8037011E-05)
 number of electron     851.9999765 magnetization       3.9999992
 augmentation part      163.9577845 magnetization       0.8747467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.13812659
  -exchange      EXHF   =      2657.72451445
  -V(xc)+E(xc)   XCENC  =      3212.52915699
  PAW double counting   =    103451.21389770  -102499.16619534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.58774246
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01956517 eV

  energy without entropy =    -1173.01956517  energy(sigma->0) =    -1173.01956517
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     32(   6)  ---------------------------------------


    POTLOK:  cpu time    0.3168: real time    0.3173
    SETDIJ:  cpu time    2.4391: real time    2.4413
     EDDAV:  cpu time   57.6350: real time   59.2021
       DOS:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time   60.3920: real time   61.9617

 eigenvalue-minimisations  :  1928
 total energy-change (2. order) : 0.4060566E-06  (-0.2049191E-05)
 number of electron     851.9999765 magnetization       3.9999992
 augmentation part      163.9577845 magnetization       0.8747467

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.41219280
  -Hartree energ DENC   =    -26136.13863813
  -exchange      EXHF   =      2657.72430571
  -V(xc)+E(xc)   XCENC  =      3212.52907110
  PAW double counting   =    103451.16785452  -102499.12075002
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.58633802
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01956476 eV

  energy without entropy =    -1173.01956476  energy(sigma->0) =    -1173.01956476
  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 -72.2286       2 -72.2293       3 -72.4441       4 -72.5255       5 -72.5294
       6 -72.4437       7 -72.5285       8 -72.5267       9 -72.0776      10 -72.0781
      11 -72.2694      12 -72.5173      13 -72.5169      14 -72.5192      15 -72.5171
      16 -72.5178      17 -72.5188      18 -72.4997      19 -72.4975      20 -72.5099
      21 -72.5117      22 -72.5125      23 -72.5015      24 -72.4979      25 -72.4998
      26 -72.5091      27 -72.5547      28 -72.5087      29 -72.5123      30 -72.5470
      31 -72.5138      32 -72.5146      33 -72.5544      34 -72.5115      35 -72.5090
      36 -65.0318      37 -64.1865      38 -64.1865      39 -64.2510      40 -64.2025
      41 -64.2073      42 -64.2513      43 -64.2075      44 -64.2035      45 -63.8967
      46 -63.8971      47 -63.7959      48 -64.2592      49 -64.2596      50 -64.2179
      51 -64.2600      52 -64.2581      53 -64.2196      54 -65.1954      55 -64.1534
      56 -64.1542      57 -64.3564      58 -64.1811      59 -64.1835      60 -64.3566
      61 -64.1830      62 -64.1816      63 -65.1016      64 -64.1918      65 -64.1955
      66 -64.3500      67 -64.1872      68 -64.1881      69 -65.1018      70 -64.1946
      71 -64.1924      72 -64.1842      73 -64.1836      74 -64.1750      75 -64.1950
      76 -64.1953      77 -64.1838      78 -64.1832      79 -64.1838      80 -64.1751
      81 -64.3720      82 -64.2358      83 -64.2399      84 -64.2626      85 -64.2303
      86 -64.2278      87 -64.3721      88 -64.2390      89 -64.2358      90 -64.1677
      91 -64.1596      92 -64.1576      93 -64.1514      94 -64.1520      95 -64.1696
      96 -64.1611      97 -64.1681      98 -64.1570      99 -64.1098     100 -64.1093
     101 -64.1450     102 -64.1760     103 -64.1763     104 -64.1675     105 -64.1768
     106 -64.1768     107 -64.1734
 
 
 
 E-fermi :   2.3952     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3951613016

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5188      1.00000
      2     -58.5071      1.00000
      3     -58.5058      1.00000
      4     -58.5047      1.00000
      5     -58.5010      1.00000
      6     -58.4993      1.00000
      7     -58.4933      1.00000
      8     -58.4885      1.00000
      9     -58.4851      1.00000
     10     -58.4832      1.00000
     11     -58.4821      1.00000
     12     -58.4799      1.00000
     13     -58.4782      1.00000
     14     -58.4771      1.00000
     15     -58.4767      1.00000
     16     -58.4764      1.00000
     17     -58.4734      1.00000
     18     -58.4699      1.00000
     19     -58.4697      1.00000
     20     -58.4643      1.00000
     21     -58.4612      1.00000
     22     -58.4605      1.00000
     23     -58.4587      1.00000
     24     -58.4541      1.00000
     25     -58.4529      1.00000
     26     -58.4520      1.00000
     27     -58.4501      1.00000
     28     -58.4491      1.00000
     29     -58.3996      1.00000
     30     -58.3986      1.00000
     31     -58.2530      1.00000
     32     -58.2073      1.00000
     33     -58.2056      1.00000
     34     -58.0616      1.00000
     35     -58.0608      1.00000
     36     -33.3287      1.00000
     37     -33.3228      1.00000
     38     -33.3224      1.00000
     39     -33.3186      1.00000
     40     -33.3126      1.00000
     41     -33.3065      1.00000
     42     -33.2892      1.00000
     43     -33.2890      1.00000
     44     -33.2853      1.00000
     45     -33.2629      1.00000
     46     -33.2583      1.00000
     47     -33.2568      1.00000
     48     -33.2535      1.00000
     49     -33.2423      1.00000
     50     -33.2417      1.00000
     51     -33.2401      1.00000
     52     -33.2333      1.00000
     53     -33.2272      1.00000
     54     -33.2121      1.00000
     55     -33.2111      1.00000
     56     -33.2081      1.00000
     57     -33.1967      1.00000
     58     -33.1925      1.00000
     59     -33.1909      1.00000
     60     -33.1783      1.00000
     61     -33.1781      1.00000
     62     -33.1706      1.00000
     63     -33.1455      1.00000
     64     -33.1402      1.00000
     65     -33.1343      1.00000
     66     -33.1313      1.00000
     67     -33.1298      1.00000
     68     -33.1248      1.00000
     69     -33.1204      1.00000
     70     -33.1179      1.00000
     71     -33.1130      1.00000
     72     -33.1091      1.00000
     73     -33.1068      1.00000
     74     -33.1040      1.00000
     75     -33.1035      1.00000
     76     -33.1031      1.00000
     77     -33.0995      1.00000
     78     -33.0943      1.00000
     79     -33.0922      1.00000
     80     -33.0900      1.00000
     81     -33.0890      1.00000
     82     -33.0873      1.00000
     83     -33.0848      1.00000
     84     -33.0801      1.00000
     85     -33.0791      1.00000
     86     -33.0720      1.00000
     87     -33.0715      1.00000
     88     -33.0710      1.00000
     89     -33.0524      1.00000
     90     -33.0484      1.00000
     91     -33.0465      1.00000
     92     -33.0422      1.00000
     93     -33.0409      1.00000
     94     -33.0395      1.00000
     95     -33.0376      1.00000
     96     -33.0286      1.00000
     97     -33.0205      1.00000
     98     -33.0193      1.00000
     99     -33.0141      1.00000
    100     -33.0025      1.00000
    101     -33.0007      1.00000
    102     -33.0005      1.00000
    103     -32.9917      1.00000
    104     -32.9867      1.00000
    105     -32.9864      1.00000
    106     -32.9786      1.00000
    107     -32.9768      1.00000
    108     -32.9753      1.00000
    109     -32.9722      1.00000
    110     -32.9708      1.00000
    111     -32.9708      1.00000
    112     -32.9636      1.00000
    113     -32.9599      1.00000
    114     -32.9518      1.00000
    115     -32.9514      1.00000
    116     -32.9510      1.00000
    117     -32.9499      1.00000
    118     -32.9473      1.00000
    119     -32.9376      1.00000
    120     -32.9357      1.00000
    121     -32.9329      1.00000
    122     -32.9253      1.00000
    123     -32.9198      1.00000
    124     -32.9137      1.00000
    125     -32.9117      1.00000
    126     -32.9020      1.00000
    127     -32.8987      1.00000
    128     -32.8961      1.00000
    129     -32.8910      1.00000
    130     -32.8343      1.00000
    131     -32.8129      1.00000
    132     -32.8020      1.00000
    133     -32.7517      1.00000
    134     -32.7445      1.00000
    135     -32.6929      1.00000
    136     -32.6845      1.00000
    137     -32.6337      1.00000
    138     -32.6316      1.00000
    139     -32.6292      1.00000
    140     -32.6190      1.00000
    141     -17.4118      1.00000
    142     -17.1322      1.00000
    143     -17.0692      1.00000
    144     -17.0113      1.00000
    145     -16.8776      1.00000
    146     -16.8135      1.00000
    147     -16.7534      1.00000
    148     -16.7527      1.00000
    149     -16.6750      1.00000
    150     -16.6172      1.00000
    151     -16.6164      1.00000
    152     -16.5805      1.00000
    153     -16.5523      1.00000
    154     -16.4044      1.00000
    155     -16.3212      1.00000
    156     -16.3211      1.00000
    157     -16.2599      1.00000
    158     -16.2570      1.00000
    159     -16.1055      1.00000
    160     -16.0903      1.00000
    161     -16.0357      1.00000
    162     -16.0135      1.00000
    163     -16.0056      1.00000
    164     -15.9945      1.00000
    165     -15.9873      1.00000
    166     -15.9833      1.00000
    167     -15.9787      1.00000
    168     -15.9643      1.00000
    169     -15.9550      1.00000
    170     -15.9409      1.00000
    171     -15.9274      1.00000
    172     -15.9137      1.00000
    173     -15.9103      1.00000
    174     -15.9043      1.00000
    175     -15.8947      1.00000
    176     -15.8925      1.00000
    177     -15.8875      1.00000
    178     -15.8639      1.00000
    179     -15.8547      1.00000
    180     -15.8375      1.00000
    181     -15.8106      1.00000
    182     -15.7624      1.00000
    183     -15.7554      1.00000
    184     -15.7285      1.00000
    185     -15.6949      1.00000
    186     -15.6933      1.00000
    187     -15.6821      1.00000
    188     -15.6658      1.00000
    189     -15.6409      1.00000
    190     -15.6329      1.00000
    191     -15.6315      1.00000
    192     -15.6050      1.00000
    193     -15.5957      1.00000
    194     -15.5933      1.00000
    195     -15.5706      1.00000
    196     -15.5693      1.00000
    197     -15.5512      1.00000
    198     -15.5508      1.00000
    199     -15.5489      1.00000
    200     -15.5391      1.00000
    201     -15.5261      1.00000
    202     -15.5044      1.00000
    203     -15.4969      1.00000
    204     -15.4941      1.00000
    205     -15.4881      1.00000
    206     -15.4329      1.00000
    207     -15.4118      1.00000
    208     -15.4027      1.00000
    209     -15.3913      1.00000
    210     -15.3819      1.00000
    211     -15.1460      1.00000
    212     -15.0438      1.00000
    213      -3.0787      1.00000
    214      -3.0649      1.00000
    215      -3.0487      1.00000
    216      -3.0361      1.00000
    217      -3.0257      1.00000
    218      -3.0175      1.00000
    219      -2.9958      1.00000
    220      -2.9947      1.00000
    221      -2.9815      1.00000
    222      -2.9683      1.00000
    223      -2.9611      1.00000
    224      -2.9522      1.00000
    225      -2.9429      1.00000
    226      -2.9289      1.00000
    227      -2.9279      1.00000
    228      -2.9222      1.00000
    229      -2.8803      1.00000
    230      -2.8566      1.00000
    231      -2.8387      1.00000
    232      -2.8325      1.00000
    233      -2.7337      1.00000
    234      -2.7135      1.00000
    235      -2.6401      1.00000
    236      -2.6060      1.00000
    237      -2.5371      1.00000
    238      -2.4912      1.00000
    239      -2.4427      1.00000
    240      -2.4043      1.00000
    241      -2.3671      1.00000
    242      -2.3016      1.00000
    243      -2.2627      1.00000
    244      -2.2536      1.00000
    245      -2.2068      1.00000
    246      -2.0995      1.00000
    247      -2.0753      1.00000
    248      -2.0534      1.00000
    249      -2.0332      1.00000
    250      -2.0288      1.00000
    251      -1.9951      1.00000
    252      -1.9669      1.00000
    253      -1.9592      1.00000
    254      -1.9482      1.00000
    255      -1.9455      1.00000
    256      -1.9319      1.00000
    257      -1.9301      1.00000
    258      -1.9226      1.00000
    259      -1.9117      1.00000
    260      -1.9072      1.00000
    261      -1.8898      1.00000
    262      -1.8838      1.00000
    263      -1.8775      1.00000
    264      -1.8723      1.00000
    265      -1.8470      1.00000
    266      -1.8324      1.00000
    267      -1.8102      1.00000
    268      -1.8090      1.00000
    269      -1.8080      1.00000
    270      -1.7571      1.00000
    271      -1.7290      1.00000
    272      -1.6820      1.00000
    273      -1.6599      1.00000
    274      -1.6595      1.00000
    275      -1.6184      1.00000
    276      -1.5258      1.00000
    277      -1.5173      1.00000
    278      -1.4875      1.00000
    279      -1.4804      1.00000
    280      -1.4681      1.00000
    281      -1.4661      1.00000
    282      -1.4259      1.00000
    283      -1.4175      1.00000
    284      -1.3996      1.00000
    285      -1.3630      1.00000
    286      -1.3573      1.00000
    287      -1.3188      1.00000
    288      -1.3149      1.00000
    289      -1.2959      1.00000
    290      -1.2820      1.00000
    291      -1.2802      1.00000
    292      -1.2567      1.00000
    293      -1.2336      1.00000
    294      -1.2215      1.00000
    295      -1.2157      1.00000
    296      -1.2144      1.00000
    297      -1.1955      1.00000
    298      -1.1727      1.00000
    299      -1.1725      1.00000
    300      -1.1546      1.00000
    301      -1.1414      1.00000
    302      -1.1320      1.00000
    303      -1.1270      1.00000
    304      -1.1231      1.00000
    305      -1.1192      1.00000
    306      -1.0951      1.00000
    307      -1.0943      1.00000
    308      -1.0902      1.00000
    309      -1.0872      1.00000
    310      -1.0565      1.00000
    311      -1.0530      1.00000
    312      -1.0473      1.00000
    313      -1.0332      1.00000
    314      -1.0313      1.00000
    315      -1.0063      1.00000
    316      -1.0056      1.00000
    317      -0.9987      1.00000
    318      -0.9626      1.00000
    319      -0.9311      1.00000
    320      -0.8635      1.00000
    321      -0.8377      1.00000
    322      -0.8306      1.00000
    323      -0.8295      1.00000
    324      -0.7410      1.00000
    325      -0.7276      1.00000
    326      -0.7242      1.00000
    327      -0.5168      1.00000
    328      -0.5067      1.00000
    329      -0.4842      1.00000
    330      -0.3884      1.00000
    331      -0.2971      1.00000
    332      -0.2532      1.00000
    333      -0.2480      1.00000
    334      -0.2286      1.00000
    335      -0.1849      1.00000
    336      -0.1705      1.00000
    337      -0.1482      1.00000
    338      -0.1463      1.00000
    339      -0.1322      1.00000
    340      -0.1312      1.00000
    341      -0.1292      1.00000
    342      -0.1247      1.00000
    343      -0.1222      1.00000
    344      -0.1072      1.00000
    345      -0.0990      1.00000
    346      -0.0321      1.00000
    347      -0.0016      1.00000
    348       0.0030      1.00000
    349       0.0421      1.00000
    350       0.1112      1.00000
    351       0.2111      1.00000
    352       0.3078      1.00000
    353       0.3279      1.00000
    354       0.3701      1.00000
    355       0.3752      1.00000
    356       0.3901      1.00000
    357       0.4131      1.00000
    358       0.4173      1.00000
    359       0.4501      1.00000
    360       0.4521      1.00000
    361       0.4535      1.00000
    362       0.4659      1.00000
    363       0.4855      1.00000
    364       0.5117      1.00000
    365       0.5301      1.00000
    366       0.5372      1.00000
    367       0.5470      1.00000
    368       0.5669      1.00000
    369       0.6050      1.00000
    370       0.6423      1.00000
    371       0.6522      1.00000
    372       0.6822      1.00000
    373       0.6939      1.00000
    374       0.7421      1.00000
    375       0.7485      1.00000
    376       0.7847      1.00000
    377       0.8622      1.00000
    378       0.8650      1.00000
    379       0.9691      1.00000
    380       1.0122      1.00000
    381       1.0706      1.00000
    382       1.0884      1.00000
    383       1.0935      1.00000
    384       1.1101      1.00000
    385       1.1532      1.00000
    386       1.1723      1.00000
    387       1.1800      1.00000
    388       1.2173      1.00000
    389       1.2410      1.00000
    390       1.2532      1.00000
    391       1.2573      1.00000
    392       1.2609      1.00000
    393       1.2680      1.00000
    394       1.2792      1.00000
    395       1.2828      1.00000
    396       1.3040      1.00000
    397       1.3073      1.00000
    398       1.3249      1.00000
    399       1.3468      1.00000
    400       1.3701      1.00000
    401       1.3755      1.00000
    402       1.3777      1.00000
    403       1.4084      1.00000
    404       1.4183      1.00000
    405       1.4252      1.00000
    406       1.4440      1.00000
    407       1.4542      1.00000
    408       1.4545      1.00000
    409       1.5018      1.00000
    410       1.5226      1.00000
    411       1.5650      1.00000
    412       1.6369      1.00000
    413       1.6551      1.00000
    414       1.6715      1.00000
    415       1.7567      1.00000
    416       1.8391      1.00000
    417       1.8643      1.00000
    418       1.8680      1.00000
    419       1.8940      1.00000
    420       1.9075      1.00000
    421       1.9155      1.00000
    422       1.9452      1.00000
    423       2.0033      1.00000
    424       2.0100      1.00000
    425       2.0269      1.00000
    426       2.0309      1.00000
    427       2.0375      1.00000
    428       2.0482      1.00000
    429       5.9130      0.00000
    430       6.2814      0.00000
    431       6.3522      0.00000
    432       6.7148      0.00000
    433       6.8149      0.00000
    434       6.8407      0.00000
    435       6.8450      0.00000
    436       6.8899      0.00000
    437       6.9089      0.00000
    438       6.9131      0.00000
    439       6.9138      0.00000
    440       6.9263      0.00000
    441       7.0029      0.00000
    442       7.0054      0.00000
    443       7.0295      0.00000
    444       7.0354      0.00000
    445       7.0375      0.00000
    446       7.0472      0.00000
    447       7.0735      0.00000
    448       7.0909      0.00000
    449       7.1091      0.00000
    450       7.1198      0.00000
    451       7.1208      0.00000
    452       7.1299      0.00000
    453       7.1453      0.00000
    454       7.1576      0.00000
    455       7.1931      0.00000
    456       7.2062      0.00000
    457       7.2069      0.00000
    458       7.2180      0.00000
    459       7.2191      0.00000
    460       7.2571      0.00000
    461       7.2622      0.00000
    462       7.2711      0.00000
    463       7.2927      0.00000
    464       7.3203      0.00000
    465       7.3367      0.00000
    466       7.3431      0.00000
    467       7.3507      0.00000
    468       7.3821      0.00000
    469       7.3871      0.00000
    470       7.4299      0.00000
    471       7.4392      0.00000
    472       7.4409      0.00000
    473       7.4572      0.00000
    474       7.4574      0.00000
    475       7.4622      0.00000
    476       7.4634      0.00000
    477       7.4688      0.00000
    478       7.4806      0.00000
    479       7.4919      0.00000
    480       7.4966      0.00000
    481       7.5161      0.00000
    482       7.5288      0.00000
    483       7.5306      0.00000
    484       7.5349      0.00000
    485       7.5452      0.00000
    486       7.5713      0.00000
    487       7.6184      0.00000
    488       7.6288      0.00000
    489       7.6679      0.00000
    490       7.6792      0.00000
    491       7.7132      0.00000
    492       7.7260      0.00000
    493       7.7655      0.00000
    494       7.7663      0.00000
    495       7.7857      0.00000
    496       7.8059      0.00000
    497       7.8370      0.00000
    498       7.8657      0.00000
    499       7.8731      0.00000
    500       7.9054      0.00000
    501       7.9078      0.00000
    502       7.9467      0.00000
    503       7.9670      0.00000
    504       7.9833      0.00000
    505       7.9840      0.00000
    506       8.0404      0.00000
    507       8.0561      0.00000
    508       8.1533      0.00000
    509       8.1828      0.00000
    510       8.1857      0.00000
    511       8.2418      0.00000
    512       8.2570      0.00000
    513       8.3118      0.00000
    514       8.3475      0.00000
    515       8.3565      0.00000
    516       8.3621      0.00000
    517       8.3939      0.00000
    518       8.3960      0.00000
    519       8.4005      0.00000
    520       8.4094      0.00000
    521       8.4188      0.00000
    522       8.4332      0.00000
    523       8.4712      0.00000
    524       8.4877      0.00000
    525       8.4956      0.00000
    526       8.5253      0.00000
    527       8.5405      0.00000
    528       8.6119      0.00000
    529       8.6370      0.00000
    530       8.6396      0.00000
    531       8.6850      0.00000
    532       8.7366      0.00000
    533       8.7703      0.00000
    534       8.7740      0.00000
    535       8.8393      0.00000
    536       8.9153      0.00000
    537       9.0732      0.00000
    538       9.0842      0.00000
    539       9.1012      0.00000
    540       9.1362      0.00000
    541       9.1410      0.00000
    542       9.2089      0.00000
    543       9.2101      0.00000
    544       9.2527      0.00000
    545       9.2563      0.00000
    546       9.5844      0.00000
    547       9.6390      0.00000
    548       9.6854      0.00000
    549       9.7381      0.00000
    550       9.7415      0.00000
    551       9.7598      0.00000
    552       9.7661      0.00000
    553       9.8008      0.00000
    554       9.8225      0.00000
    555       9.8401      0.00000
    556       9.8405      0.00000
    557       9.8599      0.00000
    558       9.8911      0.00000
    559       9.9438      0.00000
    560       9.9881      0.00000
    561       9.9899      0.00000
    562      10.0292      0.00000
    563      10.0367      0.00000
    564      10.0497      0.00000
    565      10.0592      0.00000
    566      10.0798      0.00000
    567      10.1051      0.00000
    568      10.1473      0.00000
 Fermi energy:         2.3951613016

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5550      1.00000
      2     -58.5544      1.00000
      3     -58.5212      1.00000
      4     -58.5075      1.00000
      5     -58.5026      1.00000
      6     -58.5009      1.00000
      7     -58.4948      1.00000
      8     -58.4901      1.00000
      9     -58.4863      1.00000
     10     -58.4846      1.00000
     11     -58.4843      1.00000
     12     -58.4807      1.00000
     13     -58.4800      1.00000
     14     -58.4781      1.00000
     15     -58.4780      1.00000
     16     -58.4778      1.00000
     17     -58.4745      1.00000
     18     -58.4715      1.00000
     19     -58.4710      1.00000
     20     -58.4663      1.00000
     21     -58.4625      1.00000
     22     -58.4623      1.00000
     23     -58.4611      1.00000
     24     -58.4568      1.00000
     25     -58.4548      1.00000
     26     -58.4543      1.00000
     27     -58.4528      1.00000
     28     -58.4503      1.00000
     29     -58.4396      1.00000
     30     -58.4394      1.00000
     31     -58.2545      1.00000
     32     -58.2051      1.00000
     33     -58.2036      1.00000
     34     -58.0926      1.00000
     35     -58.0919      1.00000
     36     -33.3393      1.00000
     37     -33.3334      1.00000
     38     -33.3256      1.00000
     39     -33.3251      1.00000
     40     -33.3181      1.00000
     41     -33.3160      1.00000
     42     -33.3117      1.00000
     43     -33.2934      1.00000
     44     -33.2887      1.00000
     45     -33.2675      1.00000
     46     -33.2667      1.00000
     47     -33.2648      1.00000
     48     -33.2613      1.00000
     49     -33.2496      1.00000
     50     -33.2484      1.00000
     51     -33.2436      1.00000
     52     -33.2399      1.00000
     53     -33.2398      1.00000
     54     -33.2204      1.00000
     55     -33.2196      1.00000
     56     -33.2103      1.00000
     57     -33.2043      1.00000
     58     -33.2017      1.00000
     59     -33.1976      1.00000
     60     -33.1874      1.00000
     61     -33.1825      1.00000
     62     -33.1782      1.00000
     63     -33.1665      1.00000
     64     -33.1447      1.00000
     65     -33.1421      1.00000
     66     -33.1384      1.00000
     67     -33.1372      1.00000
     68     -33.1328      1.00000
     69     -33.1308      1.00000
     70     -33.1260      1.00000
     71     -33.1183      1.00000
     72     -33.1171      1.00000
     73     -33.1120      1.00000
     74     -33.1100      1.00000
     75     -33.1089      1.00000
     76     -33.1079      1.00000
     77     -33.1071      1.00000
     78     -33.1043      1.00000
     79     -33.0973      1.00000
     80     -33.0969      1.00000
     81     -33.0950      1.00000
     82     -33.0932      1.00000
     83     -33.0930      1.00000
     84     -33.0915      1.00000
     85     -33.0882      1.00000
     86     -33.0832      1.00000
     87     -33.0809      1.00000
     88     -33.0791      1.00000
     89     -33.0586      1.00000
     90     -33.0552      1.00000
     91     -33.0521      1.00000
     92     -33.0503      1.00000
     93     -33.0490      1.00000
     94     -33.0430      1.00000
     95     -33.0425      1.00000
     96     -33.0373      1.00000
     97     -33.0368      1.00000
     98     -33.0282      1.00000
     99     -33.0262      1.00000
    100     -33.0191      1.00000
    101     -33.0073      1.00000
    102     -33.0060      1.00000
    103     -32.9969      1.00000
    104     -32.9949      1.00000
    105     -32.9916      1.00000
    106     -32.9908      1.00000
    107     -32.9874      1.00000
    108     -32.9815      1.00000
    109     -32.9807      1.00000
    110     -32.9781      1.00000
    111     -32.9763      1.00000
    112     -32.9695      1.00000
    113     -32.9644      1.00000
    114     -32.9624      1.00000
    115     -32.9592      1.00000
    116     -32.9580      1.00000
    117     -32.9559      1.00000
    118     -32.9556      1.00000
    119     -32.9470      1.00000
    120     -32.9414      1.00000
    121     -32.9369      1.00000
    122     -32.9298      1.00000
    123     -32.9203      1.00000
    124     -32.9163      1.00000
    125     -32.9161      1.00000
    126     -32.9135      1.00000
    127     -32.9048      1.00000
    128     -32.9044      1.00000
    129     -32.8986      1.00000
    130     -32.8346      1.00000
    131     -32.8120      1.00000
    132     -32.8020      1.00000
    133     -32.7674      1.00000
    134     -32.7571      1.00000
    135     -32.7188      1.00000
    136     -32.7011      1.00000
    137     -32.6580      1.00000
    138     -32.6557      1.00000
    139     -32.6445      1.00000
    140     -32.6340      1.00000
    141     -17.2052      1.00000
    142     -16.8387      1.00000
    143     -16.8251      1.00000
    144     -16.8033      1.00000
    145     -16.7476      1.00000
    146     -16.6170      1.00000
    147     -16.5906      1.00000
    148     -16.5851      1.00000
    149     -16.5448      1.00000
    150     -16.5251      1.00000
    151     -16.4538      1.00000
    152     -16.3055      1.00000
    153     -16.3050      1.00000
    154     -16.2473      1.00000
    155     -16.1766      1.00000
    156     -16.0956      1.00000
    157     -16.0080      1.00000
    158     -16.0000      1.00000
    159     -15.9945      1.00000
    160     -15.9759      1.00000
    161     -15.9731      1.00000
    162     -15.9635      1.00000
    163     -15.9601      1.00000
    164     -15.9578      1.00000
    165     -15.9443      1.00000
    166     -15.9295      1.00000
    167     -15.9248      1.00000
    168     -15.9189      1.00000
    169     -15.9049      1.00000
    170     -15.9041      1.00000
    171     -15.8949      1.00000
    172     -15.8878      1.00000
    173     -15.8839      1.00000
    174     -15.8769      1.00000
    175     -15.8626      1.00000
    176     -15.8226      1.00000
    177     -15.8081      1.00000
    178     -15.7456      1.00000
    179     -15.7406      1.00000
    180     -15.7129      1.00000
    181     -15.6929      1.00000
    182     -15.6845      1.00000
    183     -15.6724      1.00000
    184     -15.6597      1.00000
    185     -15.6268      1.00000
    186     -15.6253      1.00000
    187     -15.6051      1.00000
    188     -15.5965      1.00000
    189     -15.5913      1.00000
    190     -15.5784      1.00000
    191     -15.5579      1.00000
    192     -15.5572      1.00000
    193     -15.5503      1.00000
    194     -15.5421      1.00000
    195     -15.5360      1.00000
    196     -15.5225      1.00000
    197     -15.5133      1.00000
    198     -15.4935      1.00000
    199     -15.4901      1.00000
    200     -15.4743      1.00000
    201     -15.4699      1.00000
    202     -15.4219      1.00000
    203     -15.4104      1.00000
    204     -15.3848      1.00000
    205     -15.3745      1.00000
    206     -15.3739      1.00000
    207     -15.0343      1.00000
    208     -15.0172      1.00000
    209     -14.8131      1.00000
    210     -14.6252      1.00000
    211     -14.6174      1.00000
    212     -14.4899      1.00000
    213      -3.0526      1.00000
    214      -3.0452      1.00000
    215      -3.0300      1.00000
    216      -3.0215      1.00000
    217      -3.0212      1.00000
    218      -3.0086      1.00000
    219      -2.9831      1.00000
    220      -2.9767      1.00000
    221      -2.9734      1.00000
    222      -2.9502      1.00000
    223      -2.9492      1.00000
    224      -2.9350      1.00000
    225      -2.9205      1.00000
    226      -2.9150      1.00000
    227      -2.8868      1.00000
    228      -2.8652      1.00000
    229      -2.8347      1.00000
    230      -2.8203      1.00000
    231      -2.8064      1.00000
    232      -2.7102      1.00000
    233      -2.7073      1.00000
    234      -2.5715      1.00000
    235      -2.5495      1.00000
    236      -2.4319      1.00000
    237      -2.3849      1.00000
    238      -2.3838      1.00000
    239      -2.3831      1.00000
    240      -2.3779      1.00000
    241      -2.2841      1.00000
    242      -2.2265      1.00000
    243      -2.2264      1.00000
    244      -2.2209      1.00000
    245      -2.0889      1.00000
    246      -2.0289      1.00000
    247      -1.9879      1.00000
    248      -1.9534      1.00000
    249      -1.9469      1.00000
    250      -1.9456      1.00000
    251      -1.9389      1.00000
    252      -1.9242      1.00000
    253      -1.9232      1.00000
    254      -1.9195      1.00000
    255      -1.9103      1.00000
    256      -1.9062      1.00000
    257      -1.9014      1.00000
    258      -1.8801      1.00000
    259      -1.8784      1.00000
    260      -1.8441      1.00000
    261      -1.8166      1.00000
    262      -1.8148      1.00000
    263      -1.8131      1.00000
    264      -1.7976      1.00000
    265      -1.7670      1.00000
    266      -1.7581      1.00000
    267      -1.7332      1.00000
    268      -1.6893      1.00000
    269      -1.6581      1.00000
    270      -1.6520      1.00000
    271      -1.6344      1.00000
    272      -1.6312      1.00000
    273      -1.6232      1.00000
    274      -1.5038      1.00000
    275      -1.4512      1.00000
    276      -1.4351      1.00000
    277      -1.4056      1.00000
    278      -1.3789      1.00000
    279      -1.3714      1.00000
    280      -1.3499      1.00000
    281      -1.3289      1.00000
    282      -1.3191      1.00000
    283      -1.2857      1.00000
    284      -1.2843      1.00000
    285      -1.2722      1.00000
    286      -1.2682      1.00000
    287      -1.2558      1.00000
    288      -1.2437      1.00000
    289      -1.2291      1.00000
    290      -1.2226      1.00000
    291      -1.2202      1.00000
    292      -1.2135      1.00000
    293      -1.1941      1.00000
    294      -1.1807      1.00000
    295      -1.1652      1.00000
    296      -1.1439      1.00000
    297      -1.1420      1.00000
    298      -1.1368      1.00000
    299      -1.1206      1.00000
    300      -1.1183      1.00000
    301      -1.0854      1.00000
    302      -1.0794      1.00000
    303      -1.0786      1.00000
    304      -1.0692      1.00000
    305      -1.0435      1.00000
    306      -1.0391      1.00000
    307      -1.0369      1.00000
    308      -1.0271      1.00000
    309      -1.0135      1.00000
    310      -1.0075      1.00000
    311      -0.9956      1.00000
    312      -0.9881      1.00000
    313      -0.9317      1.00000
    314      -0.9111      1.00000
    315      -0.9109      1.00000
    316      -0.8842      1.00000
    317      -0.8706      1.00000
    318      -0.8225      1.00000
    319      -0.8219      1.00000
    320      -0.7630      1.00000
    321      -0.7363      1.00000
    322      -0.6904      1.00000
    323      -0.5876      1.00000
    324      -0.5751      1.00000
    325      -0.5601      1.00000
    326      -0.3509      1.00000
    327      -0.2702      1.00000
    328      -0.2466      1.00000
    329      -0.2411      1.00000
    330      -0.2178      1.00000
    331      -0.2097      1.00000
    332      -0.1790      1.00000
    333      -0.1658      1.00000
    334      -0.1361      1.00000
    335      -0.1299      1.00000
    336      -0.1262      1.00000
    337      -0.1228      1.00000
    338      -0.1203      1.00000
    339      -0.1164      1.00000
    340      -0.0966      1.00000
    341      -0.0346      1.00000
    342      -0.0155      1.00000
    343       0.0178      1.00000
    344       0.0408      1.00000
    345       0.0919      1.00000
    346       0.1582      1.00000
    347       0.2066      1.00000
    348       0.3389      1.00000
    349       0.3799      1.00000
    350       0.3970      1.00000
    351       0.4275      1.00000
    352       0.4469      1.00000
    353       0.4482      1.00000
    354       0.4518      1.00000
    355       0.4520      1.00000
    356       0.4692      1.00000
    357       0.4878      1.00000
    358       0.4927      1.00000
    359       0.5380      1.00000
    360       0.5460      1.00000
    361       0.5570      1.00000
    362       0.5714      1.00000
    363       0.5891      1.00000
    364       0.6211      1.00000
    365       0.6699      1.00000
    366       0.6959      1.00000
    367       0.7152      1.00000
    368       0.7175      1.00000
    369       0.7899      1.00000
    370       0.7950      1.00000
    371       0.7972      1.00000
    372       0.8667      1.00000
    373       0.8723      1.00000
    374       0.9289      1.00000
    375       0.9703      1.00000
    376       1.0788      1.00000
    377       1.1009      1.00000
    378       1.1381      1.00000
    379       1.1676      1.00000
    380       1.1755      1.00000
    381       1.1760      1.00000
    382       1.2014      1.00000
    383       1.2374      1.00000
    384       1.2604      1.00000
    385       1.2624      1.00000
    386       1.2633      1.00000
    387       1.2719      1.00000
    388       1.2844      1.00000
    389       1.2992      1.00000
    390       1.3221      1.00000
    391       1.3238      1.00000
    392       1.3302      1.00000
    393       1.3303      1.00000
    394       1.3601      1.00000
    395       1.3755      1.00000
    396       1.3823      1.00000
    397       1.3919      1.00000
    398       1.4153      1.00000
    399       1.4534      1.00000
    400       1.4707      1.00000
    401       1.4766      1.00000
    402       1.5100      1.00000
    403       1.5468      1.00000
    404       1.5517      1.00000
    405       1.5809      1.00000
    406       1.5977      1.00000
    407       1.6284      1.00000
    408       1.6932      1.00000
    409       1.7033      1.00000
    410       1.7242      1.00000
    411       1.7764      1.00000
    412       1.8534      1.00000
    413       1.8658      1.00000
    414       1.9071      1.00000
    415       1.9134      1.00000
    416       1.9226      1.00000
    417       2.0008      1.00000
    418       2.0061      1.00000
    419       2.0139      1.00000
    420       2.0481      1.00000
    421       2.0923      1.00000
    422       2.0994      1.00000
    423       2.1214      1.00000
    424       2.1460      1.00000
    425       4.6824      0.00000
    426       4.7270      0.00000
    427       4.7530      0.00000
    428       4.7847      0.00000
    429       5.9117      0.00000
    430       6.2696      0.00000
    431       6.3735      0.00000
    432       6.7139      0.00000
    433       6.8094      0.00000
    434       6.8363      0.00000
    435       6.8503      0.00000
    436       6.8864      0.00000
    437       6.9102      0.00000
    438       6.9251      0.00000
    439       6.9269      0.00000
    440       6.9294      0.00000
    441       6.9966      0.00000
    442       7.0230      0.00000
    443       7.0279      0.00000
    444       7.0298      0.00000
    445       7.0426      0.00000
    446       7.0596      0.00000
    447       7.0808      0.00000
    448       7.0914      0.00000
    449       7.1173      0.00000
    450       7.1317      0.00000
    451       7.1325      0.00000
    452       7.1528      0.00000
    453       7.1550      0.00000
    454       7.1571      0.00000
    455       7.1940      0.00000
    456       7.2081      0.00000
    457       7.2188      0.00000
    458       7.2595      0.00000
    459       7.2625      0.00000
    460       7.2636      0.00000
    461       7.2721      0.00000
    462       7.2859      0.00000
    463       7.2874      0.00000
    464       7.3195      0.00000
    465       7.3417      0.00000
    466       7.3448      0.00000
    467       7.3480      0.00000
    468       7.3774      0.00000
    469       7.3933      0.00000
    470       7.4235      0.00000
    471       7.4418      0.00000
    472       7.4486      0.00000
    473       7.4602      0.00000
    474       7.4630      0.00000
    475       7.4663      0.00000
    476       7.4921      0.00000
    477       7.4977      0.00000
    478       7.5019      0.00000
    479       7.5083      0.00000
    480       7.5094      0.00000
    481       7.5153      0.00000
    482       7.5214      0.00000
    483       7.5381      0.00000
    484       7.5626      0.00000
    485       7.5728      0.00000
    486       7.6015      0.00000
    487       7.6602      0.00000
    488       7.6785      0.00000
    489       7.7069      0.00000
    490       7.7279      0.00000
    491       7.7646      0.00000
    492       7.7659      0.00000
    493       7.7675      0.00000
    494       7.7861      0.00000
    495       7.7883      0.00000
    496       7.8621      0.00000
    497       7.8741      0.00000
    498       7.8951      0.00000
    499       7.9055      0.00000
    500       7.9105      0.00000
    501       7.9201      0.00000
    502       7.9492      0.00000
    503       7.9944      0.00000
    504       8.0118      0.00000
    505       8.0513      0.00000
    506       8.0625      0.00000
    507       8.1560      0.00000
    508       8.1909      0.00000
    509       8.2051      0.00000
    510       8.2632      0.00000
    511       8.2646      0.00000
    512       8.3127      0.00000
    513       8.3266      0.00000
    514       8.3535      0.00000
    515       8.3549      0.00000
    516       8.3614      0.00000
    517       8.3966      0.00000
    518       8.4037      0.00000
    519       8.4058      0.00000
    520       8.4194      0.00000
    521       8.4250      0.00000
    522       8.4402      0.00000
    523       8.4730      0.00000
    524       8.4888      0.00000
    525       8.4968      0.00000
    526       8.5355      0.00000
    527       8.6147      0.00000
    528       8.6221      0.00000
    529       8.6632      0.00000
    530       8.6698      0.00000
    531       8.6881      0.00000
    532       8.7476      0.00000
    533       8.7759      0.00000
    534       8.7810      0.00000
    535       8.8477      0.00000
    536       8.9218      0.00000
    537       9.0725      0.00000
    538       9.0875      0.00000
    539       9.1161      0.00000
    540       9.1372      0.00000
    541       9.1412      0.00000
    542       9.2099      0.00000
    543       9.2201      0.00000
    544       9.2567      0.00000
    545       9.2881      0.00000
    546       9.5992      0.00000
    547       9.6390      0.00000
    548       9.7002      0.00000
    549       9.7446      0.00000
    550       9.7597      0.00000
    551       9.7704      0.00000
    552       9.7773      0.00000
    553       9.8131      0.00000
    554       9.8279      0.00000
    555       9.8436      0.00000
    556       9.8440      0.00000
    557       9.8593      0.00000
    558       9.8951      0.00000
    559       9.9604      0.00000
    560      10.0002      0.00000
    561      10.0127      0.00000
    562      10.0395      0.00000
    563      10.0407      0.00000
    564      10.0527      0.00000
    565      10.0642      0.00000
    566      10.0829      0.00000
    567      10.1077      0.00000
    568      10.1501      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
 -4.752 -19.267   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.267   7.223   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.170   0.013  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.013 -23.232   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000  -0.000   7.611
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.264   7.220   0.007   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.007 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.231   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.240   0.000  -0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000  -0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.006   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.008   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.016  -0.007  -0.000  -0.022   0.000  -0.014   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.039  -0.003   0.000  -0.003   0.197  -0.197   0.001  -0.153   0.002  -0.121   0.120
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.033  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.071   0.001   0.151  -0.001   0.270  -0.041
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.001  -0.001  -0.001   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.001   2.827  -0.005   0.005   0.200   0.014  -1.675   0.003  -0.003
  0.016   0.197  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.904  -0.256  -0.003  -0.539   0.003  -2.425   0.147
 -0.007  -0.197   0.015   0.013  -0.000   0.071   0.033  -0.001   0.005  -0.256   8.557   0.004   0.236  -0.003   0.145  -5.551
 -0.000   0.001   0.000  -0.000   0.051   0.001  -0.000   0.319   0.200  -0.003   0.004   3.293   0.004  -0.125   0.002  -0.003
 -0.022  -0.153   0.033   0.056  -0.000   0.151   0.275  -0.001   0.014  -0.539   0.236   0.004   9.921  -0.010   0.342  -0.141
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.675   0.003  -0.003  -0.125  -0.010   0.995  -0.002   0.002
 -0.014  -0.121   0.062   0.003  -0.000   0.270   0.024  -0.001   0.003  -2.425   0.145   0.002   0.342  -0.002   1.527  -0.090
  0.007   0.120  -0.012  -0.012   0.000  -0.041  -0.018   0.001  -0.003   0.147  -5.551  -0.003  -0.141   0.002  -0.090   3.647
  0.000  -0.000  -0.000   0.000  -0.047  -0.001   0.000  -0.211  -0.125   0.002  -0.003  -2.090  -0.002   0.079  -0.001   0.002
  0.020   0.085  -0.027  -0.050   0.000  -0.096  -0.194   0.000  -0.010   0.342  -0.141  -0.002  -6.531   0.007  -0.227   0.090
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.006   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.006  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.648  10.206
    7        2.230   6.319   1.617  10.166
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.689  10.260
   10        2.239   6.331   1.689  10.259
   11        2.238   6.341   1.648  10.227
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.321   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.171
   27        2.234   6.325   1.632  10.191
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.618  10.167
   30        2.233   6.322   1.631  10.186
   31        2.230   6.319   1.620  10.169
   32        2.230   6.319   1.620  10.168
   33        2.234   6.325   1.632  10.191
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.893
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.128
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.552   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.649  57.032 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.002
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.727   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.011
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.031   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.031   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.024   0.000   0.025
  100        0.001   0.025   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.386  -0.235   3.208
 
    CHARGE:  cpu time    0.1202: real time    0.1210
    FORLOC:  cpu time    0.0333: real time    0.0333
    FORHF :  cpu time  113.5791: real time  114.5032
    FORNL :  cpu time    0.7932: real time    0.8101
    STRESS:  cpu time    2.4855: real time    2.5298
    FORCOR:  cpu time    0.3503: real time    0.3504
    FORHAR:  cpu time    0.0453: real time    0.0453
    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  -21677.90793-21531.36703-14633.66102    -2.89678     0.48865     2.74249
  Hartree  7183.89301  7208.27395 11743.97381    -1.62029     0.25867     1.50292
  E(xc)   -3309.33717 -3309.54850 -3308.25449    -0.00181     0.00059     0.00324
  Local     171.33443    38.54930-11323.99858     4.37664    -0.74187    -4.23817
  n-local -1025.28357 -1019.64584 -1022.42934     0.03074    -0.00976    -0.05180
  augment  2313.47740  2309.70989  2305.14973    -0.00462     0.00455     0.02457
  Kinetic 15846.71704 15812.40341 15744.78457     0.15855     0.00512     0.05620
  Fock    -2678.04503 -2678.78444 -2680.23147     0.01619    -0.02837    -0.04818
  -------------------------------------------------------------------------------------
  Total      -5.90858    -1.16604    -5.42355     0.05862    -0.02243    -0.00873
  in kB      -7.71004    -1.52156    -7.07713     0.07649    -0.02927    -0.01139
  external pressure =       -5.44 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
 -----------------------------------------------------------------------------------------------
   0.218E+00 0.107E+03 -.376E+02   -.213E+00 -.107E+03 0.379E+02   -.675E-03 -.122E+01 -.407E+00   0.619E-04 0.806E-02 0.737E-02
   -.508E+00 -.107E+03 -.375E+02   0.503E+00 0.107E+03 0.378E+02   0.154E-03 0.122E+01 -.406E+00   0.554E-03 -.754E-02 0.747E-02
   0.134E+03 0.242E+00 -.227E+02   -.134E+03 -.242E+00 0.223E+02   0.350E+00 0.355E-02 -.344E+00   -.531E-02 0.104E-02 -.253E-03
   0.233E+02 0.492E+02 0.794E+00   -.234E+02 -.490E+02 -.832E+00   -.966E-01 0.187E+00 0.711E-01   -.548E-02 0.116E-01 0.534E-02
   0.230E+02 -.491E+02 0.833E+00   -.231E+02 0.489E+02 -.858E+00   -.106E+00 -.186E+00 0.739E-01   -.574E-02 -.879E-02 0.494E-02
   -.134E+03 -.212E+00 -.226E+02   0.134E+03 0.217E+00 0.223E+02   -.352E+00 0.346E-05 -.341E+00   0.482E-02 -.184E-02 -.358E-03
   -.229E+02 0.491E+02 0.866E+00   0.230E+02 -.489E+02 -.889E+00   0.106E+00 0.188E+00 0.745E-01   0.526E-02 0.957E-02 0.511E-02
   -.233E+02 -.491E+02 0.729E+00   0.233E+02 0.490E+02 -.765E+00   0.859E-01 -.187E+00 0.730E-01   0.518E-02 -.111E-01 0.555E-02
   -.354E+00 -.202E+03 -.970E+02   0.329E+00 0.201E+03 0.985E+02   -.421E-02 -.903E+00 0.250E+01   -.281E-03 -.750E-02 0.563E-02
   0.903E-01 0.201E+03 -.970E+02   -.634E-01 -.201E+03 0.986E+02   0.237E-03 0.902E+00 0.249E+01   0.133E-02 0.763E-02 0.495E-02
   -.215E+00 -.340E-01 -.112E+02   0.211E+00 0.327E-01 0.120E+02   -.120E-02 -.180E-02 0.295E+00   0.821E-03 0.802E-04 0.165E-03
   0.473E+02 -.467E+02 -.497E+02   -.476E+02 0.465E+02 0.494E+02   -.219E+00 -.104E+00 -.364E+00   -.518E-02 -.972E-02 0.290E-03
   0.483E+02 0.457E+02 -.499E+02   -.486E+02 -.455E+02 0.495E+02   -.744E-01 0.364E-01 -.363E+00   -.668E-02 0.111E-01 -.142E-02
   0.139E+02 -.237E+00 -.178E+02   -.139E+02 0.224E+00 0.177E+02   -.948E-01 -.385E-02 -.128E+00   -.587E-02 0.108E-03 0.223E-02
   -.483E+02 -.458E+02 -.501E+02   0.485E+02 0.456E+02 0.497E+02   0.732E-01 -.386E-01 -.365E+00   0.611E-02 -.114E-01 -.987E-04
   -.474E+02 0.467E+02 -.499E+02   0.476E+02 -.465E+02 0.495E+02   0.201E+00 0.102E+00 -.367E+00   0.494E-02 0.950E-02 -.299E-03
   -.144E+02 0.521E-04 -.176E+02   0.144E+02 0.105E-01 0.175E+02   0.770E-01 0.216E-02 -.126E+00   0.572E-02 -.150E-03 0.293E-02
   0.303E+02 -.503E+02 0.662E+01   -.307E+02 0.499E+02 -.612E+01   -.517E+00 -.390E+00 0.191E+00   -.687E-02 -.754E-02 -.347E-02
   0.298E+02 0.503E+02 0.708E+01   -.302E+02 -.499E+02 -.654E+01   -.471E+00 0.415E+00 0.218E+00   -.900E-02 0.735E-02 -.512E-02
   0.621E+01 0.159E+00 0.987E+01   -.626E+01 -.166E+00 -.985E+01   -.126E+00 0.295E-01 0.764E-02   -.522E-02 -.654E-03 -.284E-02
   0.556E+00 -.204E+02 0.531E+01   -.558E+00 0.202E+02 -.519E+01   -.231E-01 -.207E+00 0.985E-01   0.383E-05 -.108E-01 -.101E-02
   -.289E+00 0.204E+02 0.526E+01   0.289E+00 -.202E+02 -.514E+01   0.176E-01 0.194E+00 0.978E-01   -.985E-03 0.111E-01 -.882E-03
   0.736E+00 -.298E+00 0.719E+01   -.740E+00 0.301E+00 -.712E+01   0.507E-01 -.212E-01 0.102E+00   -.877E-03 -.457E-03 -.423E-02
   -.298E+02 -.502E+02 0.722E+01   0.302E+02 0.497E+02 -.669E+01   0.473E+00 -.401E+00 0.228E+00   0.937E-02 -.689E-02 -.524E-02
   -.303E+02 0.504E+02 0.672E+01   0.307E+02 -.500E+02 -.622E+01   0.516E+00 0.394E+00 0.198E+00   0.718E-02 0.728E-02 -.348E-02
   -.643E+01 -.127E+00 0.968E+01   0.649E+01 0.134E+00 -.966E+01   0.132E+00 -.139E-01 0.498E-02   0.653E-02 -.100E-03 -.370E-02
   0.149E+03 0.828E-01 0.221E+03   -.148E+03 -.767E-01 -.220E+03   0.632E+00 0.932E-02 0.114E+01   -.659E-02 -.686E-03 -.186E-02
   0.377E+02 0.602E+02 0.268E+02   -.378E+02 -.602E+02 -.270E+02   -.606E-01 -.612E-01 -.245E+00   -.915E-02 0.110E-01 0.298E-03
   0.379E+02 -.604E+02 0.269E+02   -.379E+02 0.604E+02 -.271E+02   -.506E-01 0.524E-01 -.247E+00   -.883E-02 -.103E-01 0.348E-03
   0.717E-01 0.183E+00 0.500E+02   -.719E-01 -.183E+00 -.495E+02   0.121E-02 0.281E-02 0.678E+00   -.700E-03 0.202E-03 -.175E-02
   0.116E+00 0.224E+02 0.161E+02   -.123E+00 -.225E+02 -.161E+02   -.553E-02 0.304E-01 0.355E-01   -.179E-03 0.975E-02 -.161E-02
   0.454E+00 -.221E+02 0.162E+02   -.446E+00 0.222E+02 -.162E+02   0.699E-02 -.207E-01 0.325E-01   -.109E-02 -.994E-02 -.190E-02
   -.149E+03 -.833E-01 0.221E+03   0.148E+03 0.773E-01 -.220E+03   -.633E+00 -.101E-01 0.114E+01   0.719E-02 0.674E-03 -.185E-02
   -.381E+02 0.604E+02 0.270E+02   0.381E+02 -.604E+02 -.272E+02   0.501E-01 -.519E-01 -.244E+00   0.924E-02 0.101E-01 0.433E-03
   -.378E+02 -.603E+02 0.267E+02   0.379E+02 0.603E+02 -.269E+02   0.606E-01 0.597E-01 -.252E+00   0.967E-02 -.106E-01 -.496E-03
   -.102E+00 0.835E-02 -.112E+03   0.112E+00 -.752E-02 0.112E+03   -.899E-02 -.795E-03 -.731E+00   0.826E-05 -.140E-04 0.511E-02
   0.661E+00 0.362E+02 0.769E+02   -.737E+00 -.355E+02 -.837E+02   0.682E-01 -.527E+00 0.588E+01   -.482E-03 0.295E-02 0.449E-04
   -.931E+00 -.362E+02 0.770E+02   0.103E+01 0.355E+02 -.837E+02   -.872E-01 0.526E+00 0.588E+01   0.931E-03 -.298E-02 0.626E-03
   0.363E+02 0.760E+00 0.835E+02   -.356E+02 -.848E+00 -.918E+02   -.578E+00 0.751E-01 0.721E+01   -.204E-02 0.917E-03 0.132E-02
   0.411E+01 0.165E+02 0.867E+02   -.336E+01 -.165E+02 -.937E+02   -.650E+00 -.410E-01 0.611E+01   -.455E-02 0.603E-02 -.407E-03
   0.385E+01 -.155E+02 0.865E+02   -.307E+01 0.153E+02 -.934E+02   -.676E+00 0.140E+00 0.609E+01   -.488E-02 -.487E-02 0.821E-03
   -.363E+02 -.730E+00 0.835E+02   0.357E+02 0.815E+00 -.918E+02   0.570E+00 -.732E-01 0.720E+01   0.213E-02 -.998E-03 0.117E-02
   -.393E+01 0.156E+02 0.865E+02   0.315E+01 -.155E+02 -.935E+02   0.672E+00 -.139E+00 0.609E+01   0.448E-02 0.501E-02 0.721E-03
   -.415E+01 -.166E+02 0.868E+02   0.341E+01 0.165E+02 -.938E+02   0.647E+00 0.438E-01 0.612E+01   0.418E-02 -.613E-02 0.443E-03
   0.206E+00 -.310E+03 -.213E+03   -.268E+00 0.328E+03 0.229E+03   0.542E-01 -.155E+02 -.140E+02   0.264E-03 -.467E-02 0.845E-02
   -.339E+00 0.311E+03 -.213E+03   0.400E+00 -.328E+03 0.229E+03   -.546E-01 0.155E+02 -.139E+02   0.300E-03 0.457E-02 0.778E-02
   -.547E-01 0.868E-01 -.120E+03   0.552E-01 -.975E-01 0.128E+03   -.879E-03 0.961E-02 -.674E+01   0.301E-03 0.389E-03 0.897E-02
   0.648E+02 -.205E+02 -.105E+03   -.669E+02 0.195E+02 0.112E+03   0.177E+01 0.930E+00 -.602E+01   0.743E-03 -.585E-02 0.225E-03
   0.654E+02 0.199E+02 -.105E+03   -.675E+02 -.187E+02 0.111E+03   0.183E+01 -.101E+01 -.600E+01   0.423E-03 0.684E-02 0.881E-03
   0.476E+01 -.279E+00 -.990E+02   -.471E+01 0.300E+00 0.106E+03   -.292E-01 -.164E-01 -.595E+01   -.627E-02 0.109E-02 0.420E-03
   -.654E+02 -.200E+02 -.104E+03   0.675E+02 0.189E+02 0.111E+03   -.184E+01 0.995E+00 -.599E+01   -.502E-03 -.734E-02 0.876E-03
   -.648E+02 0.205E+02 -.105E+03   0.669E+02 -.195E+02 0.112E+03   -.177E+01 -.935E+00 -.601E+01   -.638E-03 0.574E-02 0.801E-04
   -.475E+01 0.397E-01 -.993E+02   0.471E+01 -.406E-01 0.106E+03   0.279E-01 0.199E-02 -.598E+01   0.590E-02 -.393E-03 0.692E-03
   -.121E-01 -.774E-02 0.150E+03   0.887E-02 0.102E-01 -.152E+03   0.293E-02 -.200E-02 0.158E+01   0.104E-03 -.179E-03 -.765E-02
   0.228E+00 0.488E+02 -.746E+02   -.248E+00 -.490E+02 0.817E+02   0.134E-01 0.106E+00 -.619E+01   0.541E-03 0.954E-02 0.208E-02
   -.322E+00 -.488E+02 -.747E+02   0.340E+00 0.490E+02 0.818E+02   -.109E-01 -.107E+00 -.620E+01   -.385E-03 -.943E-02 0.162E-02
   0.404E+02 0.159E+00 -.467E+02   -.396E+02 -.176E+00 0.507E+02   -.757E+00 0.163E-01 -.347E+01   -.520E-02 -.532E-03 -.176E-02
   0.161E+02 0.149E+02 -.937E+02   -.165E+02 -.147E+02 0.101E+03   0.341E+00 -.177E+00 -.655E+01   -.263E-02 0.495E-02 0.180E-02
   0.157E+02 -.149E+02 -.938E+02   -.160E+02 0.147E+02 0.101E+03   0.292E+00 0.169E+00 -.657E+01   -.306E-02 -.385E-02 0.171E-02
   -.404E+02 -.114E+00 -.467E+02   0.395E+02 0.133E+00 0.507E+02   0.757E+00 -.195E-01 -.348E+01   0.529E-02 0.442E-03 -.167E-02
   -.157E+02 0.150E+02 -.937E+02   0.160E+02 -.148E+02 0.101E+03   -.288E+00 -.166E+00 -.657E+01   0.248E-02 0.437E-02 0.217E-02
   -.160E+02 -.150E+02 -.937E+02   0.164E+02 0.148E+02 0.101E+03   -.338E+00 0.177E+00 -.655E+01   0.290E-02 -.512E-02 0.748E-03
   0.264E+03 0.271E+00 0.123E+03   -.282E+03 -.345E+00 -.135E+03   0.155E+02 0.667E-01 0.107E+02   -.261E-02 -.176E-02 -.348E-02
   0.299E+02 0.372E+02 0.103E+03   -.304E+02 -.367E+02 -.111E+03   0.462E+00 -.501E+00 0.674E+01   -.459E-02 0.625E-02 0.365E-02
   0.301E+02 -.377E+02 0.103E+03   -.306E+02 0.372E+02 -.111E+03   0.481E+00 0.485E+00 0.675E+01   -.481E-02 -.530E-02 0.292E-02
   0.448E-01 0.936E-02 0.778E+02   -.438E-01 -.699E-02 -.816E+02   -.866E-03 -.244E-02 0.335E+01   -.133E-03 -.250E-03 0.167E-02
   -.215E+00 0.284E+02 0.101E+03   0.237E+00 -.294E+02 -.109E+03   -.147E-01 0.922E+00 0.634E+01   -.204E-03 0.129E-01 0.132E-02
   0.403E+00 -.283E+02 0.101E+03   -.432E+00 0.294E+02 -.109E+03   0.216E-01 -.918E+00 0.633E+01   0.132E-03 -.128E-01 0.827E-03
   -.265E+03 -.278E+00 0.123E+03   0.282E+03 0.352E+00 -.135E+03   -.155E+02 -.651E-01 0.107E+02   0.287E-02 0.110E-02 -.344E-02
   -.302E+02 0.377E+02 0.103E+03   0.307E+02 -.372E+02 -.110E+03   -.482E+00 -.486E+00 0.675E+01   0.489E-02 0.567E-02 0.318E-02
   -.298E+02 -.372E+02 0.103E+03   0.303E+02 0.366E+02 -.111E+03   -.454E+00 0.507E+00 0.675E+01   0.476E-02 -.642E-02 0.359E-02
   0.308E+02 -.361E+02 0.145E+03   -.304E+02 0.362E+02 -.152E+03   -.348E+00 -.668E-02 0.629E+01   -.888E-02 -.323E-02 -.397E-02
   0.310E+02 0.361E+02 0.145E+03   -.306E+02 -.360E+02 -.152E+03   -.325E+00 -.194E-01 0.625E+01   -.791E-02 0.344E-02 -.284E-02
   0.729E+01 0.695E-01 0.109E+03   -.698E+01 -.871E-01 -.116E+03   -.277E+00 0.198E-01 0.624E+01   -.293E-02 0.637E-03 0.651E-03
   0.193E-01 -.772E+01 0.112E+03   -.161E-01 0.760E+01 -.119E+03   -.364E-02 0.979E-01 0.638E+01   0.139E-03 -.370E-02 -.266E-02
   0.849E-01 0.760E+01 0.112E+03   -.861E-01 -.746E+01 -.119E+03   0.160E-02 -.112E+00 0.639E+01   -.374E-03 0.412E-02 -.194E-02
   0.115E+00 -.261E+00 0.106E+03   -.108E+00 0.280E+00 -.113E+03   -.444E-02 -.150E-01 0.625E+01   -.793E-03 0.281E-03 -.201E-02
   -.310E+02 -.360E+02 0.145E+03   0.306E+02 0.360E+02 -.152E+03   0.323E+00 0.221E-01 0.623E+01   0.825E-02 -.377E-02 -.324E-02
   -.309E+02 0.362E+02 0.145E+03   0.305E+02 -.362E+02 -.152E+03   0.345E+00 0.893E-02 0.629E+01   0.888E-02 0.329E-02 -.337E-02
   -.734E+01 -.108E+00 0.109E+03   0.703E+01 0.125E+00 -.117E+03   0.283E+00 -.158E-01 0.625E+01   0.315E-02 -.901E-03 0.435E-03
   0.225E+02 -.250E+00 -.111E+03   -.226E+02 0.281E+00 0.121E+03   0.112E+00 -.264E-01 -.867E+01   -.560E-02 -.142E-03 -.344E-02
   0.727E+01 0.117E+02 -.844E+02   -.708E+01 -.108E+02 0.909E+02   -.166E+00 -.754E+00 -.568E+01   -.213E-02 0.380E-02 -.282E-02
   0.722E+01 -.124E+02 -.842E+02   -.702E+01 0.116E+02 0.907E+02   -.177E+00 0.677E+00 -.568E+01   -.261E-02 -.401E-02 -.291E-02
   0.118E-01 0.303E+00 -.110E+03   -.977E-02 -.337E+00 0.119E+03   -.202E-02 0.298E-01 -.769E+01   -.150E-03 0.508E-03 -.141E-02
   0.258E+00 0.613E+01 -.931E+02   -.279E+00 -.577E+01 0.100E+03   0.195E-01 -.309E+00 -.610E+01   -.623E-03 0.415E-02 -.368E-02
   0.186E+00 -.540E+01 -.933E+02   -.191E+00 0.496E+01 0.100E+03   0.526E-02 0.382E+00 -.612E+01   -.526E-03 -.389E-02 -.428E-02
   -.225E+02 0.659E-01 -.111E+03   0.226E+02 -.750E-01 0.121E+03   -.112E+00 0.909E-02 -.866E+01   0.593E-02 0.621E-03 -.345E-02
   -.722E+01 0.123E+02 -.844E+02   0.700E+01 -.115E+02 0.909E+02   0.190E+00 -.699E+00 -.569E+01   0.294E-02 0.345E-02 -.251E-02
   -.721E+01 -.120E+02 -.843E+02   0.701E+01 0.112E+02 0.908E+02   0.179E+00 0.730E+00 -.567E+01   0.281E-02 -.418E-02 -.315E-02
   0.438E+02 -.401E+02 -.136E+03   -.452E+02 0.399E+02 0.143E+03   0.120E+01 0.195E+00 -.628E+01   -.340E-02 -.769E-03 -.409E-03
   0.416E+02 0.395E+02 -.137E+03   -.428E+02 -.393E+02 0.144E+03   0.974E+00 -.229E+00 -.633E+01   -.412E-02 0.175E-02 -.755E-03
   0.865E+01 0.480E+00 -.109E+03   -.928E+01 -.516E+00 0.116E+03   0.553E+00 0.329E-01 -.650E+01   -.344E-02 -.207E-03 -.149E-03
   0.160E+01 -.743E+01 -.119E+03   -.177E+01 0.698E+01 0.127E+03   0.153E+00 0.409E+00 -.709E+01   0.639E-03 -.711E-02 -.326E-02
   -.122E+01 0.738E+01 -.119E+03   0.136E+01 -.693E+01 0.127E+03   -.124E+00 -.414E+00 -.709E+01   -.997E-03 0.728E-02 -.368E-02
   0.552E+00 -.795E-01 -.108E+03   -.593E+00 0.827E-01 0.115E+03   0.361E-01 -.329E-02 -.658E+01   -.103E-02 0.198E-03 0.312E-02
   -.415E+02 -.395E+02 -.137E+03   0.426E+02 0.392E+02 0.144E+03   -.950E+00 0.232E+00 -.633E+01   0.443E-02 -.185E-02 -.307E-03
   -.436E+02 0.402E+02 -.136E+03   0.449E+02 -.399E+02 0.143E+03   -.117E+01 -.191E+00 -.628E+01   0.430E-02 0.746E-03 -.483E-03
   -.844E+01 -.450E+00 -.109E+03   0.904E+01 0.478E+00 0.116E+03   -.524E+00 -.240E-01 -.647E+01   0.355E-02 -.237E-04 0.156E-03
   0.229E+00 -.417E+02 0.607E+02   -.268E+00 0.432E+02 -.643E+02   0.346E-01 -.132E+01 0.317E+01   0.359E-03 -.685E-02 0.349E-03
   -.349E+00 0.418E+02 0.607E+02   0.392E+00 -.433E+02 -.644E+02   -.393E-01 0.132E+01 0.318E+01   0.205E-03 0.714E-02 0.379E-03
   -.438E+00 0.580E-01 0.102E+03   0.478E+00 -.649E-01 -.109E+03   -.339E-01 0.684E-02 0.615E+01   0.674E-03 -.325E-03 -.311E-02
   0.226E+02 -.204E+02 0.106E+03   -.234E+02 0.212E+02 -.114E+03   0.736E+00 -.677E+00 0.730E+01   -.395E-02 -.599E-02 -.296E-02
   0.225E+02 0.202E+02 0.106E+03   -.234E+02 -.210E+02 -.114E+03   0.717E+00 0.656E+00 0.731E+01   -.465E-02 0.715E-02 -.289E-02
   0.832E+01 -.788E-01 0.102E+03   -.854E+01 0.840E-01 -.109E+03   0.189E+00 -.379E-02 0.647E+01   -.435E-02 -.235E-03 -.258E-02
   -.225E+02 -.203E+02 0.106E+03   0.233E+02 0.211E+02 -.115E+03   -.713E+00 -.663E+00 0.732E+01   0.468E-02 -.669E-02 -.266E-02
   -.225E+02 0.204E+02 0.106E+03   0.234E+02 -.212E+02 -.114E+03   -.732E+00 0.671E+00 0.730E+01   0.382E-02 0.646E-02 -.323E-02
   -.936E+01 -.745E-01 0.101E+03   0.971E+01 0.797E-01 -.109E+03   -.302E+00 -.451E-02 0.641E+01   0.272E-02 -.252E-03 -.233E-02
 -----------------------------------------------------------------------------------------------
   -.198E-01 -.977E-02 0.144E+02   -.249E-13 -.569E-13 0.152E-11   0.169E-01 0.114E-01 -.256E+01   -.387E-03 0.103E-02 -.127E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00068      5.63915      2.38616        -0.001041      0.017027     -0.006384
     -0.00074      9.45578      2.38623         0.001954     -0.011294     -0.008987
      3.82514      1.88799      2.34929         0.021797     -0.008345      0.000642
      3.77166      5.66769      2.40037        -0.000788     -0.011902     -0.009317
      3.77050      9.42905      2.40072         0.005542      0.005639     -0.011321
      7.49622      1.88614      2.34943        -0.023437      0.012147      0.002176
      7.55096      5.66640      2.40079        -0.007511     -0.010287     -0.008848
      7.54932      9.42837      2.40035        -0.001331      0.005045     -0.005810
     -0.00374     -0.08063      0.11292         0.008653      0.003436      0.003288
      0.00281      3.85469      0.11246        -0.000237     -0.003380      0.002502
     -0.00025      7.54771     -0.01128         0.002690     -0.000662     -0.004193
      3.75421     -0.01072     -0.01769        -0.002126      0.001570     -0.004147
      3.76320      3.78223     -0.01791        -0.002357     -0.001376     -0.004713
      3.77345      7.54711     -0.00464         0.006732     -0.001505     -0.000013
      7.55748     -0.00820     -0.01818         0.003669      0.001700      0.001208
      7.56627      3.78463     -0.01789        -0.001324     -0.002588      0.001976
      7.54844      7.54829     -0.00364        -0.008464     -0.000773     -0.005323
      1.85174     -0.03064      7.20066         0.005766      0.013767      0.009137
      1.85595      3.80639      7.20169         0.012123     -0.005125      0.016081
      1.88412      7.54899      7.18074         0.014003     -0.004213      0.018585
      5.65828     -0.01686      7.20458        -0.008312      0.007614     -0.010755
      5.66265      3.78906      7.20441         0.004998     -0.006394     -0.009127
      5.66316      7.54622      7.18763         0.000575      0.004497      0.007107
      9.46533     -0.03205      7.20205        -0.013330      0.007861      0.014195
      9.46929      3.80469      7.20071        -0.003450     -0.013428      0.008880
      9.43903      7.54705      7.17995        -0.015341      0.004146      0.021235
      1.98012      1.88774      4.86811        -0.008627      0.001316      0.000104
      1.88515      5.66252      4.77653         0.010362     -0.009051     -0.010357
      1.88505      9.43323      4.77635         0.007430      0.005900     -0.008635
      5.66067      1.88677      4.84419        -0.000321      0.000352      0.005842
      5.66049      5.66028      4.79273         0.000768     -0.015757      0.003606
      5.66088      9.43460      4.79315        -0.001223      0.018069      0.004324
      9.34124      1.88603      4.86794         0.009640     -0.000809      0.002026
      9.43633      5.66185      4.77643        -0.006936     -0.004976     -0.010681
      9.43617      9.43311      4.77603        -0.010909      0.005943     -0.005838
      0.00004      1.88703      0.14767         0.000158     -0.000158     -0.018330
     -0.00188      5.71071      0.36939         0.001871      0.007193     -0.002763
      0.00206      9.38478      0.36948        -0.002189     -0.010258     -0.003079
      3.81031      1.88709      0.39300        -0.002119     -0.000392      0.002462
      3.79747      5.66135      0.42413         0.001136      0.007160      0.002383
      3.79499      9.43413      0.42351         0.001135     -0.007550      0.005171
      7.51091      1.88688      0.39327         0.001833      0.000760     -0.000161
      7.52653      5.66118      0.42365        -0.000409      0.004175      0.003707
      7.52398      9.43417      0.42426        -0.000488     -0.005983      0.002330
     -0.00528     -0.07168      1.90739         0.001466     -0.000702      0.004074
      0.00477      3.84564      1.90710        -0.002085     -0.001164      0.005040
     -0.00010      7.54764      1.95336        -0.000355      0.000615     -0.010526
      3.68868      0.01669      1.99436        -0.005641     -0.000888      0.003631
      3.68935      3.75784      1.99471        -0.001102     -0.009801      0.002235
      3.77894      7.54808      1.98974         0.002362      0.003384     -0.001880
      7.63193      0.01624      1.99490         0.000451      0.006849      0.002011
      7.63257      3.75731      1.99465         0.004858     -0.001101      0.000767
      7.54259      7.54724      1.98961        -0.002299      0.000970     -0.001045
      0.00002      1.88695      4.64004         0.000187     -0.000033      0.041131
      0.00041      5.65135      4.38610        -0.004098     -0.006687     -0.002518
     -0.00041      9.44390      4.38609         0.004376      0.006323     -0.002741
      3.79928      1.88678      4.37175        -0.032391      0.001371     -0.001045
      3.78306      5.67249      4.37671        -0.007232      0.002019      0.000288
      3.78248      9.42335      4.37660        -0.010541     -0.005092     -0.004303
      7.52204      1.88705      4.37177         0.031972     -0.002340     -0.000904
      7.53902      5.67161      4.37651         0.011411      0.004448     -0.004000
      7.53831      9.42298      4.37665         0.006610     -0.002087     -0.000819
      1.86970      1.88544      2.78990         0.001528      0.001062      0.009879
      1.89431      5.68006      2.81535        -0.004942      0.000134     -0.006132
      1.89311      9.41693      2.81488        -0.000425      0.002617     -0.000437
      5.66064      1.88703      2.79543        -0.000276     -0.000774      0.004569
      5.66086      5.61616      2.80025         0.005143     -0.005608     -0.004963
      5.66046      9.47913      2.80018        -0.004445      0.005616     -0.004954
      9.45170      1.88844      2.78987        -0.001883     -0.001077      0.009989
      9.42827      5.67833      2.81482         0.001798     -0.002159     -0.000746
      9.42706      9.41525      2.81525         0.002867      0.000523     -0.006428
      1.93257     -0.00524      5.19025         0.000749     -0.009303      0.005659
      1.93322      3.77960      5.18986         0.004469      0.004112      0.000674
      1.89798      7.54801      5.20459        -0.012268      0.005831     -0.001688
      5.66017     -0.00138      5.21344        -0.000814     -0.012636      0.003665
      5.66110      3.77484      5.21329         0.000125      0.010977      0.005180
      5.66160      7.54716      5.20404         0.000274      0.001427      0.002326
      9.38816     -0.00560      5.18977        -0.004554     -0.005416      0.000053
      9.38881      3.77891      5.19005        -0.000658      0.009709      0.007392
      9.42365      7.54731      5.20434         0.012840     -0.002368     -0.002111
      1.89314      1.88735      6.77209         0.004711     -0.000242     -0.016226
      1.88194      5.66061      6.77470        -0.002272      0.009464      0.003050
      1.88082      9.43527      6.77559        -0.004250     -0.007304     -0.005266
      5.66064      1.88667      6.78005        -0.000451      0.000323      0.001857
      5.66146      5.65982      6.77766         0.001075      0.003038      0.006416
      5.66052      9.43473      6.77765        -0.000178     -0.004791      0.005057
      9.42810      1.88640      6.77206        -0.005055      0.002030     -0.015239
      9.44047      5.66002      6.77528         0.004584      0.005488     -0.004056
      9.43939      9.43492      6.77448         0.002757     -0.007631      0.002926
      1.88594     -0.05232      9.16349        -0.002271     -0.002282     -0.010624
      1.88897      3.82783      9.16209         0.001405      0.002219     -0.001541
      1.90054      7.54642      9.15617         0.000558      0.001136     -0.010129
      5.65909     -0.02829      9.17577        -0.001274      0.013710      0.017348
      5.66208      3.80195      9.17565         0.001321     -0.013771      0.017408
      5.66162      7.54739      9.16220        -0.001436     -0.000414      0.001541
      9.43218     -0.05383      9.16217        -0.000772     -0.002087     -0.001348
      9.43519      3.82622      9.16337         0.000567      0.002673     -0.010657
      9.42110      7.54893      9.15592         0.001188      0.000402     -0.007970
     -0.00122      0.02720      7.55532         0.001189     -0.008412     -0.003905
      0.00096      3.74667      7.55528        -0.001987      0.008396     -0.004169
      0.00004      7.54765      7.57217         0.002110      0.000442     -0.003146
      3.77176      0.01293      7.60469        -0.012609     -0.004152      0.003831
      3.77481      3.76091      7.60494        -0.009178      0.001350     -0.001914
      3.77756      7.54770      7.59464        -0.009571      0.000512     -0.002949
      7.54633      0.01288      7.60512         0.011313     -0.001396     -0.001972
      7.54945      3.76068      7.60476         0.010974      0.003557      0.003057
      7.54513      7.54726      7.59421         0.009516     -0.000121     -0.002889
 -----------------------------------------------------------------------------------
    total drift:                                0.010706      0.004791     -0.212557


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01956476 eV

  energy  without entropy=    -1173.01956476  energy(sigma->0) =    -1173.01956476
 
 d Force = 0.8707348E-03[ 0.293E-03, 0.145E-02]  d Energy = 0.8370907E-03 0.336E-04
 d Force =-0.1231822E+01[-0.124E+01,-0.123E+01]  d Ewald  =-0.1231830E+01 0.740E-05


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


    POTLOK:  cpu time    2.7655: real time    2.7693


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000837  1 .order   -0.000871   -0.001448   -0.000293
  (g-gl).g = 0.557E-03      g.g   = 0.748E-03  gl.gl    = 0.920E-03
 g(Force)  = 0.748E-03   g(Stress)= 0.000E+00 ortho     = 0.445E-04
 gamma     =   0.60583
 trial     =   1.86955
 opt step  =   2.34364  (harmonic =   2.34364) maximal distance =0.00552409
 next E    = -1173.019636   (d E  =  -0.00091)


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


    WAVPRE:  cpu time    0.0372: real time    0.0499
    FEWALD:  cpu time    0.0065: real time    0.0065

 real space projection operators:
  total allocation   :      26261.66 KBytes
  max/ min on nodes  :       2195.97       2175.39

    ORTHCH:  cpu time    0.3727: real time    0.3786
     LOOP+:  cpu time  493.3588: real time  499.4512


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


    POTLOK:  cpu time    0.3204: real time    0.3218
    SETDIJ:  cpu time    2.4575: real time    2.4657
     EDDAV:  cpu time   59.2494: real time   59.6503
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1199: real time    0.1199
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.1497: real time   62.5602

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.6707134E-03  (-0.3128557E-02)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9575282 magnetization       0.8747664

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.09808145
  -Hartree energ DENC   =    -26136.43674182
  -exchange      EXHF   =      2657.72470607
  -V(xc)+E(xc)   XCENC  =      3212.52998936
  PAW double counting   =    103451.13884308  -102499.09161425
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.60311833
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01889446 eV

  energy without entropy =    -1173.01889446  energy(sigma->0) =    -1173.01889446
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3183: real time    0.3193
    SETDIJ:  cpu time    2.4418: real time    2.4721
     EDDAV:  cpu time   58.3784: real time   66.3496
       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   61.2599: real time   69.2625

 eigenvalue-minimisations  :  2616
 total energy-change (2. order) :-0.6558745E-03  (-0.3127019E-03)
 number of electron     851.9999766 magnetization       3.9999992
 augmentation part      163.9576161 magnetization       0.8747836

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.09808145
  -Hartree energ DENC   =    -26136.43473099
  -exchange      EXHF   =      2657.72496533
  -V(xc)+E(xc)   XCENC  =      3212.52978784
  PAW double counting   =    103451.14591002  -102499.09772729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.60679666
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01955033 eV

  energy without entropy =    -1173.01955033  energy(sigma->0) =    -1173.01955033
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3210: real time    0.3215
    SETDIJ:  cpu time    2.4425: real time    2.4430
     EDDAV:  cpu time   59.4308: real time   60.2442
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1255: real time    0.1255
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3222: real time   63.1366

 eigenvalue-minimisations  :  3048
 total energy-change (2. order) :-0.4031431E-04  (-0.2983882E-04)
 number of electron     851.9999766 magnetization       3.9999992
 augmentation part      163.9576371 magnetization       0.8747865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.09808145
  -Hartree energ DENC   =    -26136.44206584
  -exchange      EXHF   =      2657.72405889
  -V(xc)+E(xc)   XCENC  =      3212.52965028
  PAW double counting   =    103451.17028721  -102499.12136672
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.59919591
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01959065 eV

  energy without entropy =    -1173.01959065  energy(sigma->0) =    -1173.01959065
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     33(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3245: real time    0.3255
    SETDIJ:  cpu time    2.4854: real time    2.4901
     EDDAV:  cpu time   56.1329: real time   57.2054
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   58.9437: real time   60.0217

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3195775E-05  (-0.1893501E-05)
 number of electron     851.9999766 magnetization       3.9999992
 augmentation part      163.9576371 magnetization       0.8747865

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57842.09808145
  -Hartree energ DENC   =    -26136.44520275
  -exchange      EXHF   =      2657.72405104
  -V(xc)+E(xc)   XCENC  =      3212.52951049
  PAW double counting   =    103451.17328047  -102499.12479388
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.59547424
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01958745 eV

  energy without entropy =    -1173.01958745  energy(sigma->0) =    -1173.01958745
  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 -72.2305       2 -72.2315       3 -72.4427       4 -72.5257       5 -72.5301
       6 -72.4421       7 -72.5288       8 -72.5275       9 -72.0764      10 -72.0771
      11 -72.2696      12 -72.5155      13 -72.5154      14 -72.5202      15 -72.5155
      16 -72.5160      17 -72.5195      18 -72.4991      19 -72.4972      20 -72.5122
      21 -72.5099      22 -72.5112      23 -72.5004      24 -72.4971      25 -72.4994
      26 -72.5107      27 -72.5552      28 -72.5103      29 -72.5142      30 -72.5443
      31 -72.5144      32 -72.5152      33 -72.5549      34 -72.5133      35 -72.5107
      36 -65.0309      37 -64.1860      38 -64.1860      39 -64.2484      40 -64.2029
      41 -64.2082      42 -64.2484      43 -64.2080      44 -64.2041      45 -63.8969
      46 -63.8972      47 -63.7983      48 -64.2585      49 -64.2584      50 -64.2197
      51 -64.2589      52 -64.2570      53 -64.2218      54 -65.1987      55 -64.1549
      56 -64.1562      57 -64.3540      58 -64.1821      59 -64.1849      60 -64.3545
      61 -64.1841      62 -64.1830      63 -65.1026      64 -64.1931      65 -64.1977
      66 -64.3469      67 -64.1873      68 -64.1891      69 -65.1027      70 -64.1964
      71 -64.1946      72 -64.1860      73 -64.1843      74 -64.1779      75 -64.1935
      76 -64.1939      77 -64.1854      78 -64.1837      79 -64.1854      80 -64.1777
      81 -64.3703      82 -64.2381      83 -64.2423      84 -64.2606      85 -64.2294
      86 -64.2260      87 -64.3700      88 -64.2415      89 -64.2371      90 -64.1657
      91 -64.1578      92 -64.1588      93 -64.1483      94 -64.1494      95 -64.1688
      96 -64.1594      97 -64.1665      98 -64.1575      99 -64.1080     100 -64.1078
     101 -64.1478     102 -64.1739     103 -64.1754     104 -64.1677     105 -64.1752
     106 -64.1751     107 -64.1726
 
 
 
 E-fermi :   2.3949     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3948686641

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5165      1.00000
      2     -58.5073      1.00000
      3     -58.5061      1.00000
      4     -58.5051      1.00000
      5     -58.5013      1.00000
      6     -58.4997      1.00000
      7     -58.4935      1.00000
      8     -58.4878      1.00000
      9     -58.4842      1.00000
     10     -58.4839      1.00000
     11     -58.4822      1.00000
     12     -58.4800      1.00000
     13     -58.4789      1.00000
     14     -58.4776      1.00000
     15     -58.4770      1.00000
     16     -58.4754      1.00000
     17     -58.4738      1.00000
     18     -58.4709      1.00000
     19     -58.4703      1.00000
     20     -58.4639      1.00000
     21     -58.4609      1.00000
     22     -58.4604      1.00000
     23     -58.4596      1.00000
     24     -58.4538      1.00000
     25     -58.4525      1.00000
     26     -58.4518      1.00000
     27     -58.4502      1.00000
     28     -58.4490      1.00000
     29     -58.3982      1.00000
     30     -58.3971      1.00000
     31     -58.2534      1.00000
     32     -58.2092      1.00000
     33     -58.2073      1.00000
     34     -58.0606      1.00000
     35     -58.0597      1.00000
     36     -33.3280      1.00000
     37     -33.3224      1.00000
     38     -33.3219      1.00000
     39     -33.3192      1.00000
     40     -33.3128      1.00000
     41     -33.3059      1.00000
     42     -33.2894      1.00000
     43     -33.2891      1.00000
     44     -33.2853      1.00000
     45     -33.2624      1.00000
     46     -33.2577      1.00000
     47     -33.2568      1.00000
     48     -33.2534      1.00000
     49     -33.2426      1.00000
     50     -33.2420      1.00000
     51     -33.2411      1.00000
     52     -33.2335      1.00000
     53     -33.2265      1.00000
     54     -33.2121      1.00000
     55     -33.2114      1.00000
     56     -33.2091      1.00000
     57     -33.1970      1.00000
     58     -33.1920      1.00000
     59     -33.1909      1.00000
     60     -33.1783      1.00000
     61     -33.1776      1.00000
     62     -33.1701      1.00000
     63     -33.1456      1.00000
     64     -33.1397      1.00000
     65     -33.1340      1.00000
     66     -33.1319      1.00000
     67     -33.1293      1.00000
     68     -33.1242      1.00000
     69     -33.1204      1.00000
     70     -33.1175      1.00000
     71     -33.1129      1.00000
     72     -33.1089      1.00000
     73     -33.1065      1.00000
     74     -33.1044      1.00000
     75     -33.1040      1.00000
     76     -33.1035      1.00000
     77     -33.0987      1.00000
     78     -33.0945      1.00000
     79     -33.0929      1.00000
     80     -33.0898      1.00000
     81     -33.0888      1.00000
     82     -33.0877      1.00000
     83     -33.0853      1.00000
     84     -33.0800      1.00000
     85     -33.0785      1.00000
     86     -33.0718      1.00000
     87     -33.0717      1.00000
     88     -33.0705      1.00000
     89     -33.0528      1.00000
     90     -33.0484      1.00000
     91     -33.0469      1.00000
     92     -33.0422      1.00000
     93     -33.0415      1.00000
     94     -33.0390      1.00000
     95     -33.0389      1.00000
     96     -33.0292      1.00000
     97     -33.0200      1.00000
     98     -33.0188      1.00000
     99     -33.0138      1.00000
    100     -33.0028      1.00000
    101     -33.0004      1.00000
    102     -33.0002      1.00000
    103     -32.9922      1.00000
    104     -32.9868      1.00000
    105     -32.9865      1.00000
    106     -32.9778      1.00000
    107     -32.9772      1.00000
    108     -32.9758      1.00000
    109     -32.9720      1.00000
    110     -32.9711      1.00000
    111     -32.9705      1.00000
    112     -32.9641      1.00000
    113     -32.9595      1.00000
    114     -32.9518      1.00000
    115     -32.9512      1.00000
    116     -32.9506      1.00000
    117     -32.9493      1.00000
    118     -32.9460      1.00000
    119     -32.9377      1.00000
    120     -32.9363      1.00000
    121     -32.9323      1.00000
    122     -32.9256      1.00000
    123     -32.9210      1.00000
    124     -32.9144      1.00000
    125     -32.9113      1.00000
    126     -32.9013      1.00000
    127     -32.8989      1.00000
    128     -32.8948      1.00000
    129     -32.8895      1.00000
    130     -32.8354      1.00000
    131     -32.8147      1.00000
    132     -32.8033      1.00000
    133     -32.7529      1.00000
    134     -32.7444      1.00000
    135     -32.6935      1.00000
    136     -32.6838      1.00000
    137     -32.6326      1.00000
    138     -32.6304      1.00000
    139     -32.6294      1.00000
    140     -32.6193      1.00000
    141     -17.4124      1.00000
    142     -17.1329      1.00000
    143     -17.0697      1.00000
    144     -17.0108      1.00000
    145     -16.8790      1.00000
    146     -16.8135      1.00000
    147     -16.7537      1.00000
    148     -16.7535      1.00000
    149     -16.6748      1.00000
    150     -16.6176      1.00000
    151     -16.6162      1.00000
    152     -16.5812      1.00000
    153     -16.5519      1.00000
    154     -16.4038      1.00000
    155     -16.3216      1.00000
    156     -16.3210      1.00000
    157     -16.2597      1.00000
    158     -16.2568      1.00000
    159     -16.1056      1.00000
    160     -16.0899      1.00000
    161     -16.0354      1.00000
    162     -16.0127      1.00000
    163     -16.0051      1.00000
    164     -15.9940      1.00000
    165     -15.9879      1.00000
    166     -15.9832      1.00000
    167     -15.9795      1.00000
    168     -15.9643      1.00000
    169     -15.9554      1.00000
    170     -15.9411      1.00000
    171     -15.9275      1.00000
    172     -15.9135      1.00000
    173     -15.9098      1.00000
    174     -15.9047      1.00000
    175     -15.8939      1.00000
    176     -15.8922      1.00000
    177     -15.8879      1.00000
    178     -15.8643      1.00000
    179     -15.8543      1.00000
    180     -15.8368      1.00000
    181     -15.8097      1.00000
    182     -15.7617      1.00000
    183     -15.7543      1.00000
    184     -15.7281      1.00000
    185     -15.6952      1.00000
    186     -15.6941      1.00000
    187     -15.6825      1.00000
    188     -15.6659      1.00000
    189     -15.6406      1.00000
    190     -15.6329      1.00000
    191     -15.6314      1.00000
    192     -15.6056      1.00000
    193     -15.5955      1.00000
    194     -15.5928      1.00000
    195     -15.5716      1.00000
    196     -15.5689      1.00000
    197     -15.5516      1.00000
    198     -15.5511      1.00000
    199     -15.5494      1.00000
    200     -15.5399      1.00000
    201     -15.5260      1.00000
    202     -15.5048      1.00000
    203     -15.4967      1.00000
    204     -15.4942      1.00000
    205     -15.4880      1.00000
    206     -15.4320      1.00000
    207     -15.4125      1.00000
    208     -15.4019      1.00000
    209     -15.3916      1.00000
    210     -15.3829      1.00000
    211     -15.1456      1.00000
    212     -15.0444      1.00000
    213      -3.0789      1.00000
    214      -3.0653      1.00000
    215      -3.0490      1.00000
    216      -3.0361      1.00000
    217      -3.0252      1.00000
    218      -3.0170      1.00000
    219      -2.9958      1.00000
    220      -2.9950      1.00000
    221      -2.9820      1.00000
    222      -2.9687      1.00000
    223      -2.9619      1.00000
    224      -2.9527      1.00000
    225      -2.9426      1.00000
    226      -2.9286      1.00000
    227      -2.9278      1.00000
    228      -2.9219      1.00000
    229      -2.8801      1.00000
    230      -2.8558      1.00000
    231      -2.8385      1.00000
    232      -2.8324      1.00000
    233      -2.7339      1.00000
    234      -2.7129      1.00000
    235      -2.6403      1.00000
    236      -2.6058      1.00000
    237      -2.5375      1.00000
    238      -2.4916      1.00000
    239      -2.4418      1.00000
    240      -2.4045      1.00000
    241      -2.3668      1.00000
    242      -2.3017      1.00000
    243      -2.2626      1.00000
    244      -2.2542      1.00000
    245      -2.2067      1.00000
    246      -2.1001      1.00000
    247      -2.0754      1.00000
    248      -2.0538      1.00000
    249      -2.0330      1.00000
    250      -2.0287      1.00000
    251      -1.9955      1.00000
    252      -1.9674      1.00000
    253      -1.9595      1.00000
    254      -1.9476      1.00000
    255      -1.9460      1.00000
    256      -1.9316      1.00000
    257      -1.9296      1.00000
    258      -1.9221      1.00000
    259      -1.9123      1.00000
    260      -1.9075      1.00000
    261      -1.8901      1.00000
    262      -1.8842      1.00000
    263      -1.8786      1.00000
    264      -1.8717      1.00000
    265      -1.8461      1.00000
    266      -1.8321      1.00000
    267      -1.8100      1.00000
    268      -1.8093      1.00000
    269      -1.8088      1.00000
    270      -1.7569      1.00000
    271      -1.7292      1.00000
    272      -1.6823      1.00000
    273      -1.6600      1.00000
    274      -1.6596      1.00000
    275      -1.6182      1.00000
    276      -1.5259      1.00000
    277      -1.5176      1.00000
    278      -1.4880      1.00000
    279      -1.4804      1.00000
    280      -1.4677      1.00000
    281      -1.4663      1.00000
    282      -1.4258      1.00000
    283      -1.4174      1.00000
    284      -1.3998      1.00000
    285      -1.3637      1.00000
    286      -1.3567      1.00000
    287      -1.3191      1.00000
    288      -1.3159      1.00000
    289      -1.2948      1.00000
    290      -1.2819      1.00000
    291      -1.2801      1.00000
    292      -1.2568      1.00000
    293      -1.2325      1.00000
    294      -1.2221      1.00000
    295      -1.2158      1.00000
    296      -1.2146      1.00000
    297      -1.1964      1.00000
    298      -1.1732      1.00000
    299      -1.1726      1.00000
    300      -1.1551      1.00000
    301      -1.1420      1.00000
    302      -1.1313      1.00000
    303      -1.1272      1.00000
    304      -1.1234      1.00000
    305      -1.1191      1.00000
    306      -1.0955      1.00000
    307      -1.0946      1.00000
    308      -1.0903      1.00000
    309      -1.0872      1.00000
    310      -1.0564      1.00000
    311      -1.0529      1.00000
    312      -1.0473      1.00000
    313      -1.0336      1.00000
    314      -1.0308      1.00000
    315      -1.0064      1.00000
    316      -1.0055      1.00000
    317      -0.9981      1.00000
    318      -0.9623      1.00000
    319      -0.9315      1.00000
    320      -0.8639      1.00000
    321      -0.8374      1.00000
    322      -0.8302      1.00000
    323      -0.8296      1.00000
    324      -0.7410      1.00000
    325      -0.7271      1.00000
    326      -0.7244      1.00000
    327      -0.5175      1.00000
    328      -0.5073      1.00000
    329      -0.4832      1.00000
    330      -0.3895      1.00000
    331      -0.2965      1.00000
    332      -0.2537      1.00000
    333      -0.2478      1.00000
    334      -0.2286      1.00000
    335      -0.1852      1.00000
    336      -0.1696      1.00000
    337      -0.1489      1.00000
    338      -0.1453      1.00000
    339      -0.1318      1.00000
    340      -0.1313      1.00000
    341      -0.1292      1.00000
    342      -0.1257      1.00000
    343      -0.1223      1.00000
    344      -0.1073      1.00000
    345      -0.0990      1.00000
    346      -0.0315      1.00000
    347      -0.0013      1.00000
    348       0.0035      1.00000
    349       0.0415      1.00000
    350       0.1111      1.00000
    351       0.2101      1.00000
    352       0.3078      1.00000
    353       0.3279      1.00000
    354       0.3696      1.00000
    355       0.3748      1.00000
    356       0.3903      1.00000
    357       0.4140      1.00000
    358       0.4170      1.00000
    359       0.4500      1.00000
    360       0.4519      1.00000
    361       0.4534      1.00000
    362       0.4661      1.00000
    363       0.4858      1.00000
    364       0.5116      1.00000
    365       0.5303      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5668      1.00000
    369       0.6059      1.00000
    370       0.6424      1.00000
    371       0.6524      1.00000
    372       0.6821      1.00000
    373       0.6936      1.00000
    374       0.7418      1.00000
    375       0.7486      1.00000
    376       0.7847      1.00000
    377       0.8619      1.00000
    378       0.8648      1.00000
    379       0.9695      1.00000
    380       1.0126      1.00000
    381       1.0701      1.00000
    382       1.0887      1.00000
    383       1.0940      1.00000
    384       1.1096      1.00000
    385       1.1526      1.00000
    386       1.1720      1.00000
    387       1.1805      1.00000
    388       1.2175      1.00000
    389       1.2409      1.00000
    390       1.2534      1.00000
    391       1.2576      1.00000
    392       1.2609      1.00000
    393       1.2675      1.00000
    394       1.2789      1.00000
    395       1.2829      1.00000
    396       1.3039      1.00000
    397       1.3070      1.00000
    398       1.3250      1.00000
    399       1.3472      1.00000
    400       1.3702      1.00000
    401       1.3754      1.00000
    402       1.3773      1.00000
    403       1.4092      1.00000
    404       1.4184      1.00000
    405       1.4254      1.00000
    406       1.4442      1.00000
    407       1.4540      1.00000
    408       1.4546      1.00000
    409       1.5022      1.00000
    410       1.5228      1.00000
    411       1.5655      1.00000
    412       1.6364      1.00000
    413       1.6547      1.00000
    414       1.6707      1.00000
    415       1.7567      1.00000
    416       1.8394      1.00000
    417       1.8645      1.00000
    418       1.8679      1.00000
    419       1.8943      1.00000
    420       1.9080      1.00000
    421       1.9158      1.00000
    422       1.9449      1.00000
    423       2.0036      1.00000
    424       2.0094      1.00000
    425       2.0268      1.00000
    426       2.0307      1.00000
    427       2.0369      1.00000
    428       2.0472      1.00000
    429       5.9130      0.00000
    430       6.2814      0.00000
    431       6.3522      0.00000
    432       6.7149      0.00000
    433       6.8149      0.00000
    434       6.8406      0.00000
    435       6.8449      0.00000
    436       6.8898      0.00000
    437       6.9097      0.00000
    438       6.9134      0.00000
    439       6.9143      0.00000
    440       6.9262      0.00000
    441       7.0030      0.00000
    442       7.0055      0.00000
    443       7.0293      0.00000
    444       7.0352      0.00000
    445       7.0375      0.00000
    446       7.0474      0.00000
    447       7.0734      0.00000
    448       7.0909      0.00000
    449       7.1085      0.00000
    450       7.1195      0.00000
    451       7.1203      0.00000
    452       7.1301      0.00000
    453       7.1452      0.00000
    454       7.1582      0.00000
    455       7.1933      0.00000
    456       7.2059      0.00000
    457       7.2068      0.00000
    458       7.2175      0.00000
    459       7.2191      0.00000
    460       7.2571      0.00000
    461       7.2628      0.00000
    462       7.2714      0.00000
    463       7.2925      0.00000
    464       7.3207      0.00000
    465       7.3365      0.00000
    466       7.3431      0.00000
    467       7.3508      0.00000
    468       7.3819      0.00000
    469       7.3878      0.00000
    470       7.4306      0.00000
    471       7.4388      0.00000
    472       7.4408      0.00000
    473       7.4571      0.00000
    474       7.4576      0.00000
    475       7.4624      0.00000
    476       7.4630      0.00000
    477       7.4682      0.00000
    478       7.4809      0.00000
    479       7.4919      0.00000
    480       7.4967      0.00000
    481       7.5160      0.00000
    482       7.5286      0.00000
    483       7.5307      0.00000
    484       7.5348      0.00000
    485       7.5450      0.00000
    486       7.5724      0.00000
    487       7.6188      0.00000
    488       7.6291      0.00000
    489       7.6677      0.00000
    490       7.6789      0.00000
    491       7.7137      0.00000
    492       7.7254      0.00000
    493       7.7654      0.00000
    494       7.7658      0.00000
    495       7.7859      0.00000
    496       7.8058      0.00000
    497       7.8368      0.00000
    498       7.8664      0.00000
    499       7.8726      0.00000
    500       7.9055      0.00000
    501       7.9074      0.00000
    502       7.9462      0.00000
    503       7.9673      0.00000
    504       7.9833      0.00000
    505       7.9842      0.00000
    506       8.0404      0.00000
    507       8.0555      0.00000
    508       8.1532      0.00000
    509       8.1828      0.00000
    510       8.1860      0.00000
    511       8.2416      0.00000
    512       8.2570      0.00000
    513       8.3124      0.00000
    514       8.3469      0.00000
    515       8.3571      0.00000
    516       8.3623      0.00000
    517       8.3937      0.00000
    518       8.3957      0.00000
    519       8.4004      0.00000
    520       8.4094      0.00000
    521       8.4189      0.00000
    522       8.4331      0.00000
    523       8.4715      0.00000
    524       8.4876      0.00000
    525       8.4950      0.00000
    526       8.5255      0.00000
    527       8.5406      0.00000
    528       8.6129      0.00000
    529       8.6369      0.00000
    530       8.6397      0.00000
    531       8.6845      0.00000
    532       8.7362      0.00000
    533       8.7703      0.00000
    534       8.7744      0.00000
    535       8.8383      0.00000
    536       8.9153      0.00000
    537       9.0732      0.00000
    538       9.0844      0.00000
    539       9.1014      0.00000
    540       9.1359      0.00000
    541       9.1410      0.00000
    542       9.2090      0.00000
    543       9.2100      0.00000
    544       9.2530      0.00000
    545       9.2567      0.00000
    546       9.5846      0.00000
    547       9.6389      0.00000
    548       9.6853      0.00000
    549       9.7378      0.00000
    550       9.7410      0.00000
    551       9.7602      0.00000
    552       9.7667      0.00000
    553       9.8009      0.00000
    554       9.8229      0.00000
    555       9.8401      0.00000
    556       9.8407      0.00000
    557       9.8600      0.00000
    558       9.8910      0.00000
    559       9.9438      0.00000
    560       9.9890      0.00000
    561       9.9909      0.00000
    562      10.0287      0.00000
    563      10.0368      0.00000
    564      10.0498      0.00000
    565      10.0594      0.00000
    566      10.0794      0.00000
    567      10.1048      0.00000
    568      10.1470      0.00000
 Fermi energy:         2.3948686641

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5554      1.00000
      2     -58.5548      1.00000
      3     -58.5189      1.00000
      4     -58.5078      1.00000
      5     -58.5030      1.00000
      6     -58.5012      1.00000
      7     -58.4951      1.00000
      8     -58.4892      1.00000
      9     -58.4855      1.00000
     10     -58.4854      1.00000
     11     -58.4839      1.00000
     12     -58.4810      1.00000
     13     -58.4809      1.00000
     14     -58.4786      1.00000
     15     -58.4782      1.00000
     16     -58.4770      1.00000
     17     -58.4751      1.00000
     18     -58.4726      1.00000
     19     -58.4715      1.00000
     20     -58.4659      1.00000
     21     -58.4624      1.00000
     22     -58.4620      1.00000
     23     -58.4615      1.00000
     24     -58.4569      1.00000
     25     -58.4547      1.00000
     26     -58.4542      1.00000
     27     -58.4531      1.00000
     28     -58.4502      1.00000
     29     -58.4382      1.00000
     30     -58.4379      1.00000
     31     -58.2549      1.00000
     32     -58.2070      1.00000
     33     -58.2053      1.00000
     34     -58.0916      1.00000
     35     -58.0908      1.00000
     36     -33.3381      1.00000
     37     -33.3328      1.00000
     38     -33.3260      1.00000
     39     -33.3246      1.00000
     40     -33.3189      1.00000
     41     -33.3160      1.00000
     42     -33.3107      1.00000
     43     -33.2935      1.00000
     44     -33.2896      1.00000
     45     -33.2672      1.00000
     46     -33.2664      1.00000
     47     -33.2651      1.00000
     48     -33.2608      1.00000
     49     -33.2499      1.00000
     50     -33.2483      1.00000
     51     -33.2438      1.00000
     52     -33.2402      1.00000
     53     -33.2400      1.00000
     54     -33.2210      1.00000
     55     -33.2191      1.00000
     56     -33.2110      1.00000
     57     -33.2040      1.00000
     58     -33.2021      1.00000
     59     -33.1979      1.00000
     60     -33.1870      1.00000
     61     -33.1827      1.00000
     62     -33.1781      1.00000
     63     -33.1662      1.00000
     64     -33.1437      1.00000
     65     -33.1422      1.00000
     66     -33.1380      1.00000
     67     -33.1373      1.00000
     68     -33.1333      1.00000
     69     -33.1305      1.00000
     70     -33.1251      1.00000
     71     -33.1183      1.00000
     72     -33.1168      1.00000
     73     -33.1114      1.00000
     74     -33.1102      1.00000
     75     -33.1087      1.00000
     76     -33.1074      1.00000
     77     -33.1072      1.00000
     78     -33.1041      1.00000
     79     -33.0978      1.00000
     80     -33.0971      1.00000
     81     -33.0947      1.00000
     82     -33.0939      1.00000
     83     -33.0930      1.00000
     84     -33.0914      1.00000
     85     -33.0885      1.00000
     86     -33.0828      1.00000
     87     -33.0812      1.00000
     88     -33.0795      1.00000
     89     -33.0583      1.00000
     90     -33.0553      1.00000
     91     -33.0521      1.00000
     92     -33.0501      1.00000
     93     -33.0496      1.00000
     94     -33.0442      1.00000
     95     -33.0426      1.00000
     96     -33.0376      1.00000
     97     -33.0366      1.00000
     98     -33.0284      1.00000
     99     -33.0259      1.00000
    100     -33.0184      1.00000
    101     -33.0078      1.00000
    102     -33.0056      1.00000
    103     -32.9970      1.00000
    104     -32.9947      1.00000
    105     -32.9915      1.00000
    106     -32.9909      1.00000
    107     -32.9871      1.00000
    108     -32.9817      1.00000
    109     -32.9804      1.00000
    110     -32.9784      1.00000
    111     -32.9764      1.00000
    112     -32.9686      1.00000
    113     -32.9648      1.00000
    114     -32.9620      1.00000
    115     -32.9592      1.00000
    116     -32.9577      1.00000
    117     -32.9554      1.00000
    118     -32.9551      1.00000
    119     -32.9464      1.00000
    120     -32.9416      1.00000
    121     -32.9377      1.00000
    122     -32.9300      1.00000
    123     -32.9216      1.00000
    124     -32.9163      1.00000
    125     -32.9158      1.00000
    126     -32.9131      1.00000
    127     -32.9042      1.00000
    128     -32.9032      1.00000
    129     -32.8986      1.00000
    130     -32.8357      1.00000
    131     -32.8138      1.00000
    132     -32.8033      1.00000
    133     -32.7669      1.00000
    134     -32.7579      1.00000
    135     -32.7187      1.00000
    136     -32.7021      1.00000
    137     -32.6569      1.00000
    138     -32.6546      1.00000
    139     -32.6448      1.00000
    140     -32.6344      1.00000
    141     -17.2052      1.00000
    142     -16.8390      1.00000
    143     -16.8248      1.00000
    144     -16.8034      1.00000
    145     -16.7475      1.00000
    146     -16.6165      1.00000
    147     -16.5910      1.00000
    148     -16.5857      1.00000
    149     -16.5444      1.00000
    150     -16.5237      1.00000
    151     -16.4541      1.00000
    152     -16.3060      1.00000
    153     -16.3048      1.00000
    154     -16.2472      1.00000
    155     -16.1766      1.00000
    156     -16.0954      1.00000
    157     -16.0074      1.00000
    158     -15.9995      1.00000
    159     -15.9937      1.00000
    160     -15.9765      1.00000
    161     -15.9727      1.00000
    162     -15.9637      1.00000
    163     -15.9599      1.00000
    164     -15.9583      1.00000
    165     -15.9446      1.00000
    166     -15.9295      1.00000
    167     -15.9245      1.00000
    168     -15.9191      1.00000
    169     -15.9049      1.00000
    170     -15.9038      1.00000
    171     -15.8942      1.00000
    172     -15.8874      1.00000
    173     -15.8843      1.00000
    174     -15.8772      1.00000
    175     -15.8632      1.00000
    176     -15.8217      1.00000
    177     -15.8074      1.00000
    178     -15.7450      1.00000
    179     -15.7392      1.00000
    180     -15.7126      1.00000
    181     -15.6932      1.00000
    182     -15.6850      1.00000
    183     -15.6726      1.00000
    184     -15.6597      1.00000
    185     -15.6263      1.00000
    186     -15.6251      1.00000
    187     -15.6053      1.00000
    188     -15.5973      1.00000
    189     -15.5911      1.00000
    190     -15.5782      1.00000
    191     -15.5581      1.00000
    192     -15.5571      1.00000
    193     -15.5505      1.00000
    194     -15.5428      1.00000
    195     -15.5368      1.00000
    196     -15.5224      1.00000
    197     -15.5138      1.00000
    198     -15.4939      1.00000
    199     -15.4895      1.00000
    200     -15.4742      1.00000
    201     -15.4704      1.00000
    202     -15.4209      1.00000
    203     -15.4111      1.00000
    204     -15.3839      1.00000
    205     -15.3756      1.00000
    206     -15.3743      1.00000
    207     -15.0347      1.00000
    208     -15.0169      1.00000
    209     -14.8158      1.00000
    210     -14.6246      1.00000
    211     -14.6185      1.00000
    212     -14.4919      1.00000
    213      -3.0529      1.00000
    214      -3.0456      1.00000
    215      -3.0305      1.00000
    216      -3.0213      1.00000
    217      -3.0208      1.00000
    218      -3.0082      1.00000
    219      -2.9837      1.00000
    220      -2.9769      1.00000
    221      -2.9742      1.00000
    222      -2.9505      1.00000
    223      -2.9499      1.00000
    224      -2.9347      1.00000
    225      -2.9213      1.00000
    226      -2.9146      1.00000
    227      -2.8859      1.00000
    228      -2.8637      1.00000
    229      -2.8344      1.00000
    230      -2.8201      1.00000
    231      -2.8062      1.00000
    232      -2.7099      1.00000
    233      -2.7068      1.00000
    234      -2.5703      1.00000
    235      -2.5502      1.00000
    236      -2.4312      1.00000
    237      -2.3845      1.00000
    238      -2.3839      1.00000
    239      -2.3836      1.00000
    240      -2.3774      1.00000
    241      -2.2838      1.00000
    242      -2.2277      1.00000
    243      -2.2269      1.00000
    244      -2.2204      1.00000
    245      -2.0883      1.00000
    246      -2.0287      1.00000
    247      -1.9885      1.00000
    248      -1.9536      1.00000
    249      -1.9472      1.00000
    250      -1.9448      1.00000
    251      -1.9393      1.00000
    252      -1.9238      1.00000
    253      -1.9231      1.00000
    254      -1.9202      1.00000
    255      -1.9100      1.00000
    256      -1.9061      1.00000
    257      -1.9008      1.00000
    258      -1.8804      1.00000
    259      -1.8787      1.00000
    260      -1.8432      1.00000
    261      -1.8172      1.00000
    262      -1.8145      1.00000
    263      -1.8128      1.00000
    264      -1.7976      1.00000
    265      -1.7669      1.00000
    266      -1.7579      1.00000
    267      -1.7333      1.00000
    268      -1.6887      1.00000
    269      -1.6588      1.00000
    270      -1.6521      1.00000
    271      -1.6345      1.00000
    272      -1.6314      1.00000
    273      -1.6225      1.00000
    274      -1.5040      1.00000
    275      -1.4517      1.00000
    276      -1.4353      1.00000
    277      -1.4064      1.00000
    278      -1.3788      1.00000
    279      -1.3718      1.00000
    280      -1.3500      1.00000
    281      -1.3292      1.00000
    282      -1.3198      1.00000
    283      -1.2848      1.00000
    284      -1.2840      1.00000
    285      -1.2717      1.00000
    286      -1.2683      1.00000
    287      -1.2562      1.00000
    288      -1.2426      1.00000
    289      -1.2294      1.00000
    290      -1.2224      1.00000
    291      -1.2208      1.00000
    292      -1.2131      1.00000
    293      -1.1949      1.00000
    294      -1.1811      1.00000
    295      -1.1653      1.00000
    296      -1.1443      1.00000
    297      -1.1415      1.00000
    298      -1.1378      1.00000
    299      -1.1209      1.00000
    300      -1.1183      1.00000
    301      -1.0854      1.00000
    302      -1.0794      1.00000
    303      -1.0787      1.00000
    304      -1.0694      1.00000
    305      -1.0434      1.00000
    306      -1.0395      1.00000
    307      -1.0366      1.00000
    308      -1.0270      1.00000
    309      -1.0132      1.00000
    310      -1.0074      1.00000
    311      -0.9949      1.00000
    312      -0.9879      1.00000
    313      -0.9312      1.00000
    314      -0.9114      1.00000
    315      -0.9112      1.00000
    316      -0.8840      1.00000
    317      -0.8706      1.00000
    318      -0.8227      1.00000
    319      -0.8217      1.00000
    320      -0.7623      1.00000
    321      -0.7362      1.00000
    322      -0.6905      1.00000
    323      -0.5879      1.00000
    324      -0.5751      1.00000
    325      -0.5602      1.00000
    326      -0.3500      1.00000
    327      -0.2706      1.00000
    328      -0.2470      1.00000
    329      -0.2410      1.00000
    330      -0.2174      1.00000
    331      -0.2094      1.00000
    332      -0.1781      1.00000
    333      -0.1661      1.00000
    334      -0.1349      1.00000
    335      -0.1305      1.00000
    336      -0.1264      1.00000
    337      -0.1223      1.00000
    338      -0.1207      1.00000
    339      -0.1174      1.00000
    340      -0.0966      1.00000
    341      -0.0343      1.00000
    342      -0.0152      1.00000
    343       0.0177      1.00000
    344       0.0405      1.00000
    345       0.0913      1.00000
    346       0.1591      1.00000
    347       0.2063      1.00000
    348       0.3390      1.00000
    349       0.3794      1.00000
    350       0.3967      1.00000
    351       0.4279      1.00000
    352       0.4470      1.00000
    353       0.4488      1.00000
    354       0.4517      1.00000
    355       0.4521      1.00000
    356       0.4694      1.00000
    357       0.4884      1.00000
    358       0.4924      1.00000
    359       0.5380      1.00000
    360       0.5459      1.00000
    361       0.5576      1.00000
    362       0.5711      1.00000
    363       0.5890      1.00000
    364       0.6212      1.00000
    365       0.6703      1.00000
    366       0.6953      1.00000
    367       0.7150      1.00000
    368       0.7167      1.00000
    369       0.7899      1.00000
    370       0.7952      1.00000
    371       0.7972      1.00000
    372       0.8664      1.00000
    373       0.8727      1.00000
    374       0.9289      1.00000
    375       0.9704      1.00000
    376       1.0785      1.00000
    377       1.1004      1.00000
    378       1.1379      1.00000
    379       1.1673      1.00000
    380       1.1756      1.00000
    381       1.1759      1.00000
    382       1.2014      1.00000
    383       1.2379      1.00000
    384       1.2598      1.00000
    385       1.2625      1.00000
    386       1.2636      1.00000
    387       1.2722      1.00000
    388       1.2843      1.00000
    389       1.2992      1.00000
    390       1.3216      1.00000
    391       1.3236      1.00000
    392       1.3302      1.00000
    393       1.3305      1.00000
    394       1.3606      1.00000
    395       1.3751      1.00000
    396       1.3823      1.00000
    397       1.3921      1.00000
    398       1.4153      1.00000
    399       1.4536      1.00000
    400       1.4710      1.00000
    401       1.4767      1.00000
    402       1.5106      1.00000
    403       1.5464      1.00000
    404       1.5516      1.00000
    405       1.5811      1.00000
    406       1.5980      1.00000
    407       1.6281      1.00000
    408       1.6932      1.00000
    409       1.7035      1.00000
    410       1.7238      1.00000
    411       1.7757      1.00000
    412       1.8539      1.00000
    413       1.8664      1.00000
    414       1.9072      1.00000
    415       1.9137      1.00000
    416       1.9225      1.00000
    417       2.0012      1.00000
    418       2.0057      1.00000
    419       2.0135      1.00000
    420       2.0480      1.00000
    421       2.0920      1.00000
    422       2.0996      1.00000
    423       2.1213      1.00000
    424       2.1445      1.00000
    425       4.6813      0.00000
    426       4.7232      0.00000
    427       4.7517      0.00000
    428       4.7854      0.00000
    429       5.9117      0.00000
    430       6.2696      0.00000
    431       6.3734      0.00000
    432       6.7139      0.00000
    433       6.8094      0.00000
    434       6.8361      0.00000
    435       6.8502      0.00000
    436       6.8863      0.00000
    437       6.9110      0.00000
    438       6.9250      0.00000
    439       6.9272      0.00000
    440       6.9296      0.00000
    441       6.9967      0.00000
    442       7.0234      0.00000
    443       7.0277      0.00000
    444       7.0297      0.00000
    445       7.0425      0.00000
    446       7.0596      0.00000
    447       7.0808      0.00000
    448       7.0912      0.00000
    449       7.1170      0.00000
    450       7.1313      0.00000
    451       7.1325      0.00000
    452       7.1525      0.00000
    453       7.1548      0.00000
    454       7.1577      0.00000
    455       7.1941      0.00000
    456       7.2075      0.00000
    457       7.2188      0.00000
    458       7.2593      0.00000
    459       7.2630      0.00000
    460       7.2640      0.00000
    461       7.2717      0.00000
    462       7.2857      0.00000
    463       7.2872      0.00000
    464       7.3199      0.00000
    465       7.3417      0.00000
    466       7.3445      0.00000
    467       7.3482      0.00000
    468       7.3772      0.00000
    469       7.3942      0.00000
    470       7.4241      0.00000
    471       7.4415      0.00000
    472       7.4485      0.00000
    473       7.4607      0.00000
    474       7.4632      0.00000
    475       7.4654      0.00000
    476       7.4924      0.00000
    477       7.4977      0.00000
    478       7.5020      0.00000
    479       7.5083      0.00000
    480       7.5095      0.00000
    481       7.5151      0.00000
    482       7.5210      0.00000
    483       7.5382      0.00000
    484       7.5619      0.00000
    485       7.5738      0.00000
    486       7.6013      0.00000
    487       7.6599      0.00000
    488       7.6783      0.00000
    489       7.7073      0.00000
    490       7.7288      0.00000
    491       7.7641      0.00000
    492       7.7650      0.00000
    493       7.7674      0.00000
    494       7.7860      0.00000
    495       7.7885      0.00000
    496       7.8618      0.00000
    497       7.8748      0.00000
    498       7.8951      0.00000
    499       7.9056      0.00000
    500       7.9102      0.00000
    501       7.9202      0.00000
    502       7.9487      0.00000
    503       7.9945      0.00000
    504       8.0120      0.00000
    505       8.0512      0.00000
    506       8.0619      0.00000
    507       8.1559      0.00000
    508       8.1912      0.00000
    509       8.2050      0.00000
    510       8.2632      0.00000
    511       8.2644      0.00000
    512       8.3134      0.00000
    513       8.3271      0.00000
    514       8.3529      0.00000
    515       8.3553      0.00000
    516       8.3615      0.00000
    517       8.3965      0.00000
    518       8.4035      0.00000
    519       8.4056      0.00000
    520       8.4195      0.00000
    521       8.4251      0.00000
    522       8.4399      0.00000
    523       8.4734      0.00000
    524       8.4888      0.00000
    525       8.4961      0.00000
    526       8.5356      0.00000
    527       8.6157      0.00000
    528       8.6224      0.00000
    529       8.6631      0.00000
    530       8.6699      0.00000
    531       8.6877      0.00000
    532       8.7472      0.00000
    533       8.7763      0.00000
    534       8.7809      0.00000
    535       8.8467      0.00000
    536       8.9218      0.00000
    537       9.0725      0.00000
    538       9.0875      0.00000
    539       9.1165      0.00000
    540       9.1368      0.00000
    541       9.1412      0.00000
    542       9.2099      0.00000
    543       9.2197      0.00000
    544       9.2570      0.00000
    545       9.2886      0.00000
    546       9.5995      0.00000
    547       9.6389      0.00000
    548       9.6998      0.00000
    549       9.7440      0.00000
    550       9.7597      0.00000
    551       9.7707      0.00000
    552       9.7778      0.00000
    553       9.8131      0.00000
    554       9.8284      0.00000
    555       9.8436      0.00000
    556       9.8443      0.00000
    557       9.8594      0.00000
    558       9.8950      0.00000
    559       9.9603      0.00000
    560      10.0011      0.00000
    561      10.0135      0.00000
    562      10.0397      0.00000
    563      10.0403      0.00000
    564      10.0528      0.00000
    565      10.0645      0.00000
    566      10.0825      0.00000
    567      10.1075      0.00000
    568      10.1498      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
 -4.752 -19.268   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.268   7.224   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.013  -0.000   7.562  -0.010   0.000
  0.011   0.003   0.013 -23.233   0.000  -0.010   7.605  -0.000
 -0.000  -0.000  -0.000   0.000 -23.243   0.000  -0.000   7.612
 -0.016   0.002   7.562  -0.010   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.010   7.605  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.010
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.266   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.266   7.221   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.170   0.013  -0.000   7.562  -0.010   0.000
  0.012   0.002   0.013 -23.232   0.000  -0.010   7.605  -0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000  -0.000   7.611
 -0.017   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.605  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.611  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.006   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.008   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.016  -0.007  -0.000  -0.022   0.000  -0.014   0.007
 -0.138   1.527  -0.003  -0.000  -0.000  -0.039  -0.003   0.000  -0.003   0.197  -0.196   0.000  -0.152   0.002  -0.121   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.033  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.071   0.001   0.150  -0.001   0.270  -0.041
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.001   2.825  -0.005   0.005   0.199   0.014  -1.674   0.003  -0.003
  0.016   0.197  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.903  -0.256  -0.003  -0.537   0.003  -2.424   0.147
 -0.007  -0.196   0.015   0.013  -0.000   0.071   0.033  -0.001   0.005  -0.256   8.555   0.004   0.235  -0.003   0.145  -5.550
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.199  -0.003   0.004   3.292   0.004  -0.124   0.002  -0.003
 -0.022  -0.152   0.033   0.056  -0.000   0.150   0.275  -0.001   0.014  -0.537   0.235   0.004   9.916  -0.009   0.341  -0.141
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.674   0.003  -0.003  -0.124  -0.009   0.994  -0.002   0.002
 -0.014  -0.121   0.062   0.003  -0.000   0.270   0.024  -0.000   0.003  -2.424   0.145   0.002   0.341  -0.002   1.527  -0.090
  0.007   0.119  -0.012  -0.012   0.000  -0.041  -0.018   0.000  -0.003   0.147  -5.550  -0.003  -0.141   0.002  -0.090   3.646
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.125   0.002  -0.003  -2.089  -0.002   0.079  -0.001   0.002
  0.020   0.084  -0.027  -0.050   0.000  -0.095  -0.194   0.001  -0.009   0.341  -0.141  -0.002  -6.527   0.007  -0.226   0.089
 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   0.007  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.319   1.617  10.166
    6        2.234   6.325   1.648  10.206
    7        2.230   6.319   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.689  10.260
   10        2.239   6.331   1.689  10.259
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.321   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.171
   27        2.234   6.325   1.632  10.191
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.618  10.167
   30        2.233   6.322   1.631  10.186
   31        2.230   6.319   1.620  10.169
   32        2.230   6.319   1.620  10.168
   33        2.234   6.325   1.632  10.191
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.292   0.000   4.893
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.128
   75        1.576   3.551   0.000   5.127
   76        1.576   3.551   0.000   5.127
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.552   0.000   5.128
   91        1.576   3.552   0.000   5.128
   92        1.576   3.552   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.649  57.032 724.424



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.036
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.036
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.740
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.031   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.031   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.025
  100        0.001   0.025   0.000   0.025
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000   0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1217: real time    0.1236
    FORLOC:  cpu time    0.0325: real time    0.0329
    FORHF :  cpu time  114.9066: real time  116.4998
    FORNL :  cpu time    0.8123: real time    0.8290
    STRESS:  cpu time    2.4866: real time    2.5525
    FORCOR:  cpu time    0.3520: real time    0.3534
    FORHAR:  cpu time    0.0463: real time    0.0467
    MIXING:  cpu time    0.0015: real time    0.0015
    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  -21678.73106-21530.74917-14633.14154    -2.79472     0.44573     2.74337
  Hartree  7183.48917  7208.65674 11744.30401    -1.55012     0.23205     1.50023
  E(xc)   -3309.33795 -3309.54877 -3308.25376    -0.00187     0.00053     0.00326
  Local     172.53387    37.59097-11324.86270     4.21148    -0.67245    -4.23717
  n-local -1025.27416 -1019.64924 -1022.43400     0.02066    -0.01217    -0.05476
  augment  2313.47526  2309.70044  2305.15593    -0.00539     0.00436     0.02485
  Kinetic 15846.69793 15812.39820 15744.82170     0.15070     0.00498     0.05756
  Fock    -2678.04136 -2678.77551 -2680.24015     0.01933    -0.02725    -0.04752
  -------------------------------------------------------------------------------------
  Total      -5.94507    -1.13314    -5.40728     0.05007    -0.02422    -0.01017
  in kB      -7.75765    -1.47862    -7.05590     0.06534    -0.03160    -0.01327
  external pressure =       -5.43 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
 -----------------------------------------------------------------------------------------------
   0.192E+00 0.107E+03 -.377E+02   -.186E+00 -.107E+03 0.380E+02   -.381E-03 -.122E+01 -.405E+00   0.445E-03 0.474E-02 0.835E-02
   -.496E+00 -.107E+03 -.376E+02   0.491E+00 0.107E+03 0.379E+02   -.213E-03 0.122E+01 -.403E+00   0.326E-03 -.425E-02 0.784E-02
   0.134E+03 0.204E+00 -.226E+02   -.134E+03 -.205E+00 0.223E+02   0.356E+00 0.594E-02 -.346E+00   0.729E-03 0.403E-02 -.606E-02
   0.233E+02 0.493E+02 0.754E+00   -.234E+02 -.491E+02 -.795E+00   -.979E-01 0.189E+00 0.740E-01   -.364E-02 0.886E-02 0.768E-02
   0.230E+02 -.491E+02 0.844E+00   -.230E+02 0.490E+02 -.872E+00   -.105E+00 -.186E+00 0.782E-01   -.396E-02 -.290E-02 0.655E-02
   -.134E+03 -.197E+00 -.225E+02   0.133E+03 0.204E+00 0.222E+02   -.356E+00 -.240E-02 -.348E+00   -.119E-02 -.377E-02 -.663E-02
   -.228E+02 0.491E+02 0.854E+00   0.229E+02 -.490E+02 -.879E+00   0.107E+00 0.185E+00 0.776E-01   0.298E-02 0.257E-02 0.682E-02
   -.232E+02 -.492E+02 0.696E+00   0.233E+02 0.490E+02 -.736E+00   0.875E-01 -.189E+00 0.762E-01   0.344E-02 -.784E-02 0.803E-02
   -.324E+00 -.202E+03 -.970E+02   0.301E+00 0.201E+03 0.985E+02   -.464E-02 -.901E+00 0.251E+01   -.133E-02 -.672E-02 0.984E-02
   0.425E-01 0.201E+03 -.970E+02   -.168E-01 -.201E+03 0.985E+02   0.174E-02 0.900E+00 0.250E+01   0.320E-02 0.703E-02 0.924E-02
   -.220E+00 -.375E-01 -.111E+02   0.216E+00 0.364E-01 0.119E+02   -.171E-02 -.182E-02 0.301E+00   0.262E-05 0.903E-04 0.225E-02
   0.473E+02 -.468E+02 -.496E+02   -.475E+02 0.466E+02 0.492E+02   -.214E+00 -.103E+00 -.364E+00   -.255E-02 -.593E-02 -.489E-02
   0.483E+02 0.458E+02 -.498E+02   -.485E+02 -.456E+02 0.494E+02   -.783E-01 0.404E-01 -.365E+00   -.648E-02 0.106E-01 -.627E-02
   0.139E+02 -.200E+00 -.178E+02   -.139E+02 0.186E+00 0.176E+02   -.939E-01 -.325E-02 -.129E+00   -.180E-02 -.235E-03 0.149E-02
   -.482E+02 -.459E+02 -.500E+02   0.485E+02 0.457E+02 0.496E+02   0.703E-01 -.419E-01 -.367E+00   0.524E-02 -.105E-01 -.481E-02
   -.473E+02 0.468E+02 -.498E+02   0.476E+02 -.466E+02 0.494E+02   0.203E+00 0.102E+00 -.371E+00   0.264E-02 0.586E-02 -.431E-02
   -.144E+02 -.365E-01 -.175E+02   0.144E+02 0.476E-01 0.174E+02   0.761E-01 0.728E-03 -.128E+00   0.310E-02 -.105E-02 0.850E-03
   0.302E+02 -.504E+02 0.645E+01   -.307E+02 0.500E+02 -.594E+01   -.517E+00 -.388E+00 0.190E+00   -.622E-02 -.989E-04 0.347E-02
   0.298E+02 0.504E+02 0.700E+01   -.303E+02 -.500E+02 -.646E+01   -.471E+00 0.416E+00 0.223E+00   -.135E-01 -.462E-03 -.305E-02
   0.610E+01 0.169E+00 0.985E+01   -.615E+01 -.176E+00 -.983E+01   -.124E+00 0.283E-01 0.116E-01   -.513E-03 -.167E-02 0.155E-02
   0.568E+00 -.204E+02 0.518E+01   -.572E+00 0.202E+02 -.506E+01   -.221E-01 -.208E+00 0.979E-01   0.619E-03 -.103E-01 0.100E-02
   -.293E+00 0.204E+02 0.515E+01   0.294E+00 -.202E+02 -.503E+01   0.169E-01 0.195E+00 0.973E-01   -.120E-02 0.965E-02 0.117E-02
   0.714E+00 -.317E+00 0.724E+01   -.717E+00 0.322E+00 -.716E+01   0.490E-01 -.271E-01 0.102E+00   0.203E-03 0.244E-03 -.391E-02
   -.298E+02 -.503E+02 0.717E+01   0.302E+02 0.499E+02 -.663E+01   0.477E+00 -.410E+00 0.224E+00   0.130E-01 -.178E-03 -.350E-02
   -.303E+02 0.505E+02 0.658E+01   0.307E+02 -.501E+02 -.608E+01   0.518E+00 0.390E+00 0.196E+00   0.622E-02 -.132E-02 0.255E-02
   -.632E+01 -.174E+00 0.969E+01   0.638E+01 0.183E+00 -.968E+01   0.129E+00 -.214E-01 0.629E-02   0.111E-02 0.151E-02 -.206E-03
   0.148E+03 0.477E-01 0.221E+03   -.148E+03 -.391E-01 -.220E+03   0.635E+00 0.982E-02 0.114E+01   0.292E-02 0.264E-04 -.585E-02
   0.378E+02 0.602E+02 0.269E+02   -.379E+02 -.602E+02 -.271E+02   -.625E-01 -.605E-01 -.242E+00   -.975E-02 0.935E-02 0.142E-02
   0.379E+02 -.603E+02 0.269E+02   -.380E+02 0.603E+02 -.271E+02   -.524E-01 0.525E-01 -.250E+00   -.912E-02 -.937E-02 0.341E-02
   0.862E-01 0.175E+00 0.500E+02   -.868E-01 -.176E+00 -.495E+02   0.855E-03 0.331E-02 0.678E+00   -.106E-02 0.512E-03 -.299E-03
   0.131E+00 0.225E+02 0.160E+02   -.138E+00 -.226E+02 -.160E+02   -.553E-02 0.282E-01 0.368E-01   -.334E-03 0.403E-02 0.952E-03
   0.451E+00 -.221E+02 0.160E+02   -.442E+00 0.222E+02 -.160E+02   0.667E-02 -.181E-01 0.350E-01   -.141E-02 -.443E-02 0.316E-02
   -.149E+03 -.726E-01 0.221E+03   0.148E+03 0.637E-01 -.220E+03   -.634E+00 -.126E-01 0.113E+01   -.180E-02 0.304E-03 -.580E-02
   -.382E+02 0.603E+02 0.270E+02   0.382E+02 -.603E+02 -.272E+02   0.518E-01 -.524E-01 -.247E+00   0.990E-02 0.898E-02 0.282E-02
   -.379E+02 -.603E+02 0.267E+02   0.380E+02 0.603E+02 -.269E+02   0.625E-01 0.588E-01 -.248E+00   0.993E-02 -.873E-02 0.319E-02
   -.109E+00 0.104E-02 -.112E+03   0.120E+00 -.597E-03 0.112E+03   -.976E-02 -.292E-03 -.730E+00   0.189E-04 0.732E-04 0.179E-01
   0.630E+00 0.362E+02 0.769E+02   -.703E+00 -.356E+02 -.837E+02   0.668E-01 -.521E+00 0.588E+01   -.700E-03 0.230E-02 0.105E-03
   -.909E+00 -.362E+02 0.770E+02   0.100E+01 0.356E+02 -.837E+02   -.855E-01 0.520E+00 0.588E+01   0.977E-03 -.254E-02 0.958E-03
   0.363E+02 0.753E+00 0.835E+02   -.356E+02 -.841E+00 -.918E+02   -.579E+00 0.754E-01 0.721E+01   -.371E-03 0.986E-03 0.659E-03
   0.408E+01 0.165E+02 0.868E+02   -.332E+01 -.164E+02 -.938E+02   -.653E+00 -.388E-01 0.612E+01   -.429E-02 0.674E-02 -.133E-02
   0.379E+01 -.154E+02 0.865E+02   -.301E+01 0.153E+02 -.935E+02   -.681E+00 0.137E+00 0.610E+01   -.456E-02 -.571E-02 0.785E-03
   -.364E+02 -.729E+00 0.835E+02   0.357E+02 0.815E+00 -.918E+02   0.571E+00 -.740E-01 0.720E+01   0.539E-03 -.560E-03 0.588E-03
   -.387E+01 0.156E+02 0.865E+02   0.309E+01 -.154E+02 -.935E+02   0.677E+00 -.137E+00 0.610E+01   0.422E-02 0.564E-02 0.329E-03
   -.411E+01 -.165E+02 0.869E+02   0.336E+01 0.165E+02 -.939E+02   0.649E+00 0.402E-01 0.613E+01   0.396E-02 -.682E-02 -.990E-04
   0.214E+00 -.310E+03 -.213E+03   -.276E+00 0.328E+03 0.229E+03   0.553E-01 -.155E+02 -.140E+02   -.361E-04 -.575E-02 0.101E-01
   -.354E+00 0.311E+03 -.213E+03   0.415E+00 -.328E+03 0.229E+03   -.562E-01 0.155E+02 -.139E+02   0.713E-03 0.544E-02 0.921E-02
   -.545E-01 0.744E-01 -.120E+03   0.547E-01 -.850E-01 0.128E+03   -.672E-03 0.100E-01 -.674E+01   0.275E-03 0.551E-03 0.100E-01
   0.649E+02 -.205E+02 -.105E+03   -.669E+02 0.194E+02 0.112E+03   0.177E+01 0.933E+00 -.602E+01   0.318E-02 -.810E-02 0.981E-03
   0.655E+02 0.199E+02 -.105E+03   -.676E+02 -.187E+02 0.112E+03   0.184E+01 -.101E+01 -.600E+01   0.267E-02 0.783E-02 0.195E-02
   0.469E+01 -.265E+00 -.990E+02   -.464E+01 0.284E+00 0.106E+03   -.357E-01 -.135E-01 -.595E+01   -.658E-02 0.983E-03 -.458E-03
   -.655E+02 -.200E+02 -.104E+03   0.676E+02 0.189E+02 0.111E+03   -.184E+01 0.995E+00 -.599E+01   -.270E-02 -.872E-02 0.210E-02
   -.649E+02 0.205E+02 -.105E+03   0.669E+02 -.194E+02 0.112E+03   -.178E+01 -.939E+00 -.601E+01   -.299E-02 0.782E-02 0.602E-03
   -.468E+01 0.618E-02 -.993E+02   0.463E+01 -.532E-02 0.106E+03   0.339E-01 0.569E-03 -.598E+01   0.621E-02 0.115E-03 0.384E-04
   0.215E-02 -.110E-01 0.150E+03   -.669E-02 0.136E-01 -.152E+03   0.405E-02 -.223E-02 0.158E+01   0.896E-05 -.104E-03 -.296E-01
   0.198E+00 0.489E+02 -.746E+02   -.217E+00 -.491E+02 0.817E+02   0.118E-01 0.115E+00 -.620E+01   0.871E-03 0.102E-01 0.206E-02
   -.288E+00 -.489E+02 -.747E+02   0.304E+00 0.491E+02 0.818E+02   -.934E-02 -.116E+00 -.621E+01   -.555E-03 -.101E-01 0.177E-02
   0.406E+02 0.135E+00 -.468E+02   -.398E+02 -.150E+00 0.508E+02   -.751E+00 0.143E-01 -.348E+01   -.791E-02 -.433E-03 -.125E-03
   0.161E+02 0.149E+02 -.937E+02   -.165E+02 -.147E+02 0.101E+03   0.337E+00 -.174E+00 -.654E+01   -.257E-02 0.338E-02 0.221E-02
   0.157E+02 -.149E+02 -.938E+02   -.160E+02 0.147E+02 0.101E+03   0.287E+00 0.167E+00 -.657E+01   -.317E-02 -.197E-02 0.245E-02
   -.406E+02 -.973E-01 -.469E+02   0.397E+02 0.115E+00 0.509E+02   0.750E+00 -.180E-01 -.349E+01   0.812E-02 0.485E-03 -.318E-04
   -.156E+02 0.150E+02 -.938E+02   0.160E+02 -.148E+02 0.101E+03   -.283E+00 -.164E+00 -.657E+01   0.230E-02 0.255E-02 0.292E-02
   -.160E+02 -.150E+02 -.937E+02   0.164E+02 0.148E+02 0.101E+03   -.335E+00 0.174E+00 -.655E+01   0.310E-02 -.364E-02 0.115E-02
   0.265E+03 0.252E+00 0.123E+03   -.282E+03 -.323E+00 -.135E+03   0.155E+02 0.633E-01 0.107E+02   -.431E-02 -.152E-02 -.366E-02
   0.300E+02 0.372E+02 0.103E+03   -.306E+02 -.367E+02 -.111E+03   0.464E+00 -.497E+00 0.674E+01   -.557E-02 0.519E-02 0.505E-02
   0.302E+02 -.378E+02 0.103E+03   -.308E+02 0.372E+02 -.111E+03   0.483E+00 0.481E+00 0.676E+01   -.563E-02 -.405E-02 0.388E-02
   0.493E-01 0.493E-02 0.779E+02   -.485E-01 -.222E-02 -.818E+02   -.938E-03 -.294E-02 0.336E+01   -.162E-03 -.119E-03 -.516E-04
   -.209E+00 0.285E+02 0.101E+03   0.231E+00 -.296E+02 -.109E+03   -.149E-01 0.938E+00 0.634E+01   -.200E-03 0.138E-01 0.866E-03
   0.384E+00 -.285E+02 0.101E+03   -.413E+00 0.296E+02 -.109E+03   0.218E-01 -.933E+00 0.633E+01   0.235E-03 -.137E-01 0.362E-04
   -.265E+03 -.265E+00 0.123E+03   0.282E+03 0.335E+00 -.135E+03   -.155E+02 -.621E-01 0.107E+02   0.459E-02 0.112E-02 -.365E-02
   -.303E+02 0.377E+02 0.103E+03   0.309E+02 -.372E+02 -.110E+03   -.485E+00 -.481E+00 0.675E+01   0.596E-02 0.429E-02 0.418E-02
   -.299E+02 -.372E+02 0.103E+03   0.305E+02 0.366E+02 -.111E+03   -.456E+00 0.502E+00 0.676E+01   0.554E-02 -.547E-02 0.467E-02
   0.307E+02 -.362E+02 0.145E+03   -.303E+02 0.362E+02 -.153E+03   -.357E+00 -.120E-01 0.629E+01   -.904E-02 -.390E-02 -.642E-02
   0.309E+02 0.361E+02 0.145E+03   -.305E+02 -.360E+02 -.152E+03   -.331E+00 -.143E-01 0.625E+01   -.801E-02 0.395E-02 -.437E-02
   0.735E+01 0.510E-01 0.109E+03   -.705E+01 -.675E-01 -.116E+03   -.276E+00 0.194E-01 0.624E+01   -.181E-02 0.111E-02 0.183E-02
   0.269E-01 -.763E+01 0.112E+03   -.248E-01 0.750E+01 -.119E+03   -.281E-02 0.972E-01 0.638E+01   0.348E-03 -.533E-02 -.404E-02
   0.874E-01 0.752E+01 0.112E+03   -.884E-01 -.738E+01 -.119E+03   0.187E-02 -.111E+00 0.639E+01   -.517E-03 0.550E-02 -.309E-02
   0.109E+00 -.286E+00 0.106E+03   -.101E+00 0.305E+00 -.113E+03   -.530E-02 -.164E-01 0.624E+01   -.875E-03 0.707E-03 -.832E-03
   -.310E+02 -.360E+02 0.145E+03   0.306E+02 0.359E+02 -.152E+03   0.330E+00 0.185E-01 0.623E+01   0.832E-02 -.475E-02 -.495E-02
   -.309E+02 0.362E+02 0.145E+03   0.304E+02 -.362E+02 -.152E+03   0.354E+00 0.145E-01 0.629E+01   0.904E-02 0.374E-02 -.545E-02
   -.740E+01 -.107E+00 0.109E+03   0.709E+01 0.122E+00 -.117E+03   0.282E+00 -.148E-01 0.625E+01   0.192E-02 -.104E-02 0.179E-02
   0.224E+02 -.284E+00 -.112E+03   -.226E+02 0.316E+00 0.122E+03   0.108E+00 -.281E-01 -.868E+01   -.474E-02 0.318E-03 -.202E-02
   0.729E+01 0.116E+02 -.844E+02   -.711E+01 -.107E+02 0.909E+02   -.163E+00 -.756E+00 -.568E+01   -.118E-02 0.570E-02 -.412E-02
   0.722E+01 -.123E+02 -.842E+02   -.703E+01 0.115E+02 0.907E+02   -.177E+00 0.678E+00 -.568E+01   -.150E-02 -.612E-02 -.458E-02
   0.159E-01 0.275E+00 -.110E+03   -.141E-01 -.308E+00 0.119E+03   -.180E-02 0.291E-01 -.769E+01   -.935E-04 0.101E-02 -.114E-03
   0.261E+00 0.618E+01 -.931E+02   -.280E+00 -.583E+01 0.100E+03   0.187E-01 -.305E+00 -.610E+01   -.610E-03 0.412E-02 -.483E-02
   0.177E+00 -.545E+01 -.932E+02   -.182E+00 0.502E+01 0.100E+03   0.478E-02 0.378E+00 -.612E+01   -.394E-03 -.410E-02 -.602E-02
   -.225E+02 0.495E-01 -.111E+03   0.226E+02 -.582E-01 0.121E+03   -.108E+00 0.943E-02 -.867E+01   0.505E-02 0.110E-02 -.212E-02
   -.722E+01 0.122E+02 -.843E+02   0.701E+01 -.114E+02 0.908E+02   0.190E+00 -.700E+00 -.569E+01   0.171E-02 0.526E-02 -.390E-02
   -.722E+01 -.119E+02 -.843E+02   0.702E+01 0.111E+02 0.908E+02   0.177E+00 0.733E+00 -.567E+01   0.173E-02 -.641E-02 -.499E-02
   0.438E+02 -.401E+02 -.136E+03   -.452E+02 0.399E+02 0.143E+03   0.120E+01 0.196E+00 -.627E+01   -.370E-02 0.171E-02 -.149E-02
   0.417E+02 0.395E+02 -.137E+03   -.428E+02 -.393E+02 0.144E+03   0.975E+00 -.230E+00 -.633E+01   -.478E-02 -.133E-03 -.864E-03
   0.865E+01 0.485E+00 -.109E+03   -.928E+01 -.521E+00 0.116E+03   0.555E+00 0.329E-01 -.650E+01   -.395E-02 -.455E-03 -.222E-02
   0.159E+01 -.749E+01 -.119E+03   -.177E+01 0.705E+01 0.127E+03   0.154E+00 0.405E+00 -.708E+01   0.514E-03 -.681E-02 -.459E-02
   -.121E+01 0.745E+01 -.119E+03   0.136E+01 -.700E+01 0.127E+03   -.126E+00 -.409E+00 -.708E+01   -.952E-03 0.711E-02 -.515E-02
   0.587E+00 -.775E-01 -.108E+03   -.631E+00 0.802E-01 0.115E+03   0.376E-01 -.289E-02 -.657E+01   -.151E-02 0.171E-03 0.411E-02
   -.415E+02 -.395E+02 -.137E+03   0.426E+02 0.392E+02 0.144E+03   -.951E+00 0.233E+00 -.633E+01   0.526E-02 -.572E-04 -.229E-03
   -.436E+02 0.402E+02 -.136E+03   0.449E+02 -.399E+02 0.143E+03   -.117E+01 -.192E+00 -.628E+01   0.465E-02 -.171E-02 -.134E-02
   -.843E+01 -.459E+00 -.109E+03   0.903E+01 0.487E+00 0.116E+03   -.525E+00 -.244E-01 -.646E+01   0.401E-02 0.357E-05 -.142E-02
   0.263E+00 -.418E+02 0.607E+02   -.305E+00 0.433E+02 -.643E+02   0.383E-01 -.133E+01 0.318E+01   -.482E-04 -.646E-02 0.129E-02
   -.415E+00 0.419E+02 0.608E+02   0.463E+00 -.434E+02 -.644E+02   -.448E-01 0.133E+01 0.318E+01   0.119E-02 0.671E-02 0.124E-02
   -.465E+00 0.529E-01 0.102E+03   0.506E+00 -.592E-01 -.109E+03   -.333E-01 0.611E-02 0.614E+01   0.103E-02 -.329E-03 -.263E-02
   0.226E+02 -.204E+02 0.106E+03   -.234E+02 0.212E+02 -.114E+03   0.735E+00 -.683E+00 0.729E+01   -.433E-02 -.488E-02 -.300E-02
   0.225E+02 0.203E+02 0.106E+03   -.233E+02 -.210E+02 -.114E+03   0.712E+00 0.663E+00 0.730E+01   -.415E-02 0.651E-02 -.287E-02
   0.845E+01 -.734E-01 0.102E+03   -.867E+01 0.788E-01 -.109E+03   0.190E+00 -.439E-02 0.647E+01   -.611E-02 -.305E-03 -.306E-02
   -.225E+02 -.203E+02 0.106E+03   0.233E+02 0.211E+02 -.115E+03   -.709E+00 -.668E+00 0.731E+01   0.422E-02 -.611E-02 -.289E-02
   -.225E+02 0.205E+02 0.106E+03   0.234E+02 -.212E+02 -.114E+03   -.732E+00 0.678E+00 0.729E+01   0.409E-02 0.541E-02 -.354E-02
   -.943E+01 -.893E-01 0.101E+03   0.978E+01 0.953E-01 -.109E+03   -.300E+00 -.545E-02 0.641E+01   0.369E-02 -.126E-03 -.292E-02
 -----------------------------------------------------------------------------------------------
   -.206E-01 -.708E-02 0.144E+02   -.249E-12 -.188E-12 0.242E-12   0.273E-01 -.194E-01 -.252E+01   -.245E-03 -.149E-03 -.319E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00067      5.63924      2.38607        -0.000178      0.010167     -0.008879
     -0.00073      9.45568      2.38616         0.001485     -0.004030     -0.012952
      3.82488      1.88786      2.34956         0.030924     -0.006013      0.001785
      3.77165      5.66769      2.40023         0.001108     -0.016341     -0.008809
      3.77049      9.42888      2.40062         0.008870      0.008973     -0.010429
      7.49647      1.88626      2.34973        -0.031718      0.011328     -0.001269
      7.55099      5.66660      2.40067        -0.010503     -0.017282     -0.008566
      7.54932      9.42833      2.40021        -0.003005      0.011028     -0.005763
     -0.00369     -0.08062      0.11267         0.008030      0.003907      0.002271
      0.00271      3.85466      0.11221         0.001546     -0.003336      0.002375
     -0.00023      7.54770     -0.01140         0.001654     -0.000231     -0.002552
      3.75412     -0.01080     -0.01742         0.003598      0.008324     -0.006498
      3.76326      3.78215     -0.01764        -0.002954     -0.004447     -0.005901
      3.77335      7.54711     -0.00463         0.010849     -0.002275     -0.003165
      7.55746     -0.00812     -0.01793        -0.001825      0.006482     -0.001163
      7.56634      3.78472     -0.01767        -0.002108     -0.007606     -0.001715
      7.54849      7.54833     -0.00358        -0.011277     -0.000827     -0.010948
      1.85180     -0.03096      7.20040         0.007263      0.022386      0.016578
      1.85625      3.80674      7.20167         0.012790     -0.012345      0.024522
      1.88396      7.54904      7.18052         0.020304     -0.004875      0.024021
      5.65825     -0.01680      7.20449        -0.009337      0.006953     -0.006901
      5.66267      3.78903      7.20433         0.006191     -0.007254     -0.005971
      5.66314      7.54619      7.18760         0.001180      0.002143      0.009819
      9.46507     -0.03236      7.20205        -0.012067      0.007780      0.015074
      9.46922      3.80505      7.20050        -0.002740     -0.024046      0.013666
      9.43920      7.54698      7.17978        -0.022756      0.001296      0.024381
      1.97979      1.88772      4.86816         0.004148      0.003866      0.006051
      1.88527      5.66250      4.77645         0.009266     -0.011610     -0.011840
      1.88517      9.43327      4.77619         0.006914      0.007027     -0.011965
      5.66070      1.88675      4.84415        -0.001331      0.000800      0.005385
      5.66049      5.66046      4.79263         0.000302     -0.023054      0.006593
      5.66090      9.43442      4.79295        -0.001318      0.025660      0.011741
      9.34154      1.88605      4.86798        -0.001657     -0.004276      0.006229
      9.43620      5.66183      4.77630        -0.006128     -0.005906     -0.015380
      9.43606      9.43311      4.77585        -0.010262      0.009075     -0.003131
      0.00005      1.88702      0.14701         0.000044      0.000331     -0.017920
     -0.00183      5.71077      0.36938         0.002288      0.008629     -0.003746
      0.00202      9.38474      0.36945        -0.002211     -0.011700     -0.002981
      3.81015      1.88702      0.39309        -0.002887     -0.000264      0.003461
      3.79758      5.66125      0.42422         0.001228      0.011174      0.002868
      3.79511      9.43416      0.42355         0.000744     -0.012133      0.006914
      7.51105      1.88694      0.39337         0.002395      0.000870      0.000521
      7.52642      5.66114      0.42369        -0.000173      0.008804      0.005195
      7.52388      9.43428      0.42432        -0.000744     -0.010030      0.003984
     -0.00525     -0.07155      1.90698         0.002032     -0.004985      0.009215
      0.00472      3.84551      1.90672        -0.003127      0.002595      0.008741
     -0.00010      7.54762      1.95302        -0.000432      0.001672     -0.004495
      3.68836      0.01681      1.99445        -0.006008     -0.005675      0.004769
      3.68906      3.75763      1.99476        -0.001201     -0.006334      0.003150
      3.77917      7.54802      1.98985         0.001851      0.004902     -0.002519
      7.63221      0.01647      1.99494         0.000732      0.002169      0.003125
      7.63288      3.75719      1.99474         0.005102      0.003704      0.001724
      7.54236      7.54727      1.98970        -0.002001      0.001908     -0.001044
      0.00003      1.88695      4.64115        -0.000075      0.000171      0.037997
      0.00038      5.65104      4.38601        -0.004337     -0.005582     -0.003581
     -0.00037      9.44421      4.38600         0.004071      0.005773     -0.003978
      3.79944      1.88679      4.37178        -0.039769      0.001334     -0.000828
      3.78307      5.67257      4.37658        -0.008153      0.003009      0.002060
      3.78251      9.42321      4.37646        -0.012289     -0.005626     -0.003007
      7.52186      1.88703      4.37181         0.039319     -0.001955     -0.000535
      7.53901      5.67173      4.37635         0.012338      0.005505     -0.002172
      7.53827      9.42291      4.37655         0.008079     -0.002768     -0.000363
      1.86955      1.88546      2.79030        -0.001329      0.001059      0.008909
      1.89443      5.68003      2.81520        -0.008689      0.000609     -0.005113
      1.89325      9.41692      2.81476        -0.004408      0.002036      0.000029
      5.66064      1.88703      2.79543        -0.000557     -0.000661      0.002948
      5.66086      5.61571      2.80024         0.004922     -0.004454     -0.004888
      5.66044      9.47959      2.80020        -0.003606      0.004925     -0.005709
      9.45184      1.88842      2.79027         0.000806     -0.000685      0.009219
      9.42813      5.67834      2.81469         0.005205     -0.001189     -0.000248
      9.42694      9.41529      2.81510         0.006408     -0.000225     -0.005592
      1.93286     -0.00528      5.19037         0.000221     -0.011070      0.002667
      1.93347      3.77962      5.18996         0.004286      0.005942     -0.001282
      1.89790      7.54798      5.20442        -0.012707      0.007233     -0.000492
      5.66013     -0.00138      5.21353        -0.000773     -0.017096      0.002567
      5.66113      3.77482      5.21336         0.000367      0.015595      0.005120
      5.66163      7.54714      5.20402         0.000068      0.001918     -0.000283
      9.38791     -0.00560      5.18987        -0.004207     -0.007649     -0.002771
      9.38852      3.77896      5.19016        -0.000333      0.011737      0.005094
      9.42374      7.54735      5.20418         0.013389     -0.002247     -0.002055
      1.89327      1.88735      6.77216         0.003753      0.000119     -0.019093
      1.88188      5.66064      6.77475        -0.002090      0.013842      0.001129
      1.88077      9.43528      6.77562        -0.004374     -0.012307     -0.007996
      5.66064      1.88664      6.77997        -0.000508      0.001538      0.003046
      5.66147      5.65984      6.77777         0.000853      0.003597      0.003256
      5.66053      9.43470      6.77779        -0.000262     -0.005714      0.001113
      9.42797      1.88636      6.77214        -0.004289      0.003590     -0.018128
      9.44052      5.66006      6.77530         0.004581      0.009313     -0.006419
      9.43945      9.43492      6.77455         0.002573     -0.011715      0.000226
      1.88599     -0.05261      9.16352        -0.004143     -0.002792     -0.012112
      1.88907      3.82805      9.16213        -0.000249      0.002956     -0.003332
      1.90058      7.54644      9.15621         0.000337      0.001377     -0.012451
      5.65903     -0.02815      9.17600        -0.001081      0.013174      0.017015
      5.66213      3.80181      9.17588         0.000008     -0.013066      0.016472
      5.66167      7.54738      9.16203        -0.002515     -0.000186      0.004611
      9.43207     -0.05403      9.16220         0.000723     -0.002396     -0.002575
      9.43509      3.82651      9.16339         0.003093      0.003457     -0.012426
      9.42106      7.54892      9.15595         0.001834      0.000488     -0.009423
     -0.00123      0.02727      7.55516         0.001563     -0.009372     -0.004354
      0.00096      3.74660      7.55512        -0.002223      0.010142     -0.004862
      0.00001      7.54766      7.57219         0.003604      0.000512     -0.005713
      3.77182      0.01294      7.60484        -0.014846     -0.004782      0.002547
      3.77493      3.76083      7.60509        -0.010818      0.002548     -0.003358
      3.77767      7.54770      7.59468        -0.015661      0.000247     -0.003195
      7.54620      0.01296      7.60527         0.012997     -0.002017     -0.002994
      7.54938      3.76065      7.60493         0.011967      0.004811      0.001124
      7.54511      7.54725      7.59425         0.014038     -0.000078     -0.003481
 -----------------------------------------------------------------------------------
    total drift:                                0.019570     -0.017070     -0.206952


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.01958745 eV

  energy  without entropy=    -1173.01958745  energy(sigma->0) =    -1173.01958745
 
 d Force = 0.4005426E-04[ 0.581E-05, 0.743E-04]  d Energy = 0.2268565E-04 0.174E-04
 d Force =-0.3141080E+00[-0.314E+00,-0.314E+00]  d Ewald  =-0.3141113E+00 0.337E-05


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


    POTLOK:  cpu time    2.7657: real time    2.7779


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




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


    WAVPRE:  cpu time    0.0375: real time    0.0624
    FEWALD:  cpu time    0.0036: real time    0.0036

 real space projection operators:
  total allocation   :      26260.81 KBytes
  max/ min on nodes  :       2196.06       2175.98

    ORTHCH:  cpu time    0.4281: real time    0.4283
     LOOP+:  cpu time  369.1154: real time  381.1531


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


    POTLOK:  cpu time    0.3201: real time    0.3207
    SETDIJ:  cpu time    2.4508: real time    2.4691
     EDDAV:  cpu time   58.8612: real time   59.5708
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1183: real time    0.1184
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.7528: real time   62.4814

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.8415502E-02  (-0.4252404E-01)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9573335 magnetization       0.8749790

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.52565253
  -Hartree energ DENC   =    -26137.93367909
  -exchange      EXHF   =      2657.72421334
  -V(xc)+E(xc)   XCENC  =      3212.53398605
  PAW double counting   =    103451.16839243  -102499.11996903
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.67558920
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01117514 eV

  energy without entropy =    -1173.01117514  energy(sigma->0) =    -1173.01117514
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3181
    SETDIJ:  cpu time    2.4397: real time    2.4405
     EDDAV:  cpu time   60.4112: real time   61.0756
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1216: real time    0.1216
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.2924: real time   63.9581

 eigenvalue-minimisations  :  2504
 total energy-change (2. order) :-0.8441044E-02  (-0.3629599E-02)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9574985 magnetization       0.8749705

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.52565253
  -Hartree energ DENC   =    -26137.91176232
  -exchange      EXHF   =      2657.72803289
  -V(xc)+E(xc)   XCENC  =      3212.53348276
  PAW double counting   =    103451.51558023  -102499.46691085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70950926
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01961619 eV

  energy without entropy =    -1173.01961619  energy(sigma->0) =    -1173.01961619
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3167: real time    0.3174
    SETDIJ:  cpu time    2.5050: real time    2.5058
     EDDAV:  cpu time   60.0591: real time   60.6609
       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   63.0033: real time   63.6066

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.4582333E-03  (-0.3411758E-03)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9575386 magnetization       0.8749298

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.52565253
  -Hartree energ DENC   =    -26137.94120130
  -exchange      EXHF   =      2657.72771765
  -V(xc)+E(xc)   XCENC  =      3212.53354253
  PAW double counting   =    103451.81097373  -102499.76073933
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68183806
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02007442 eV

  energy without entropy =    -1173.02007442  energy(sigma->0) =    -1173.02007442
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3164: real time    0.3168
    SETDIJ:  cpu time    2.4410: real time    2.4418
     EDDAV:  cpu time   59.9476: real time   61.5952
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1188: real time    0.1202
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.8261: real time   64.4763

 eigenvalue-minimisations  :  2728
 total energy-change (2. order) : 0.3913960E-04  (-0.2834923E-04)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9573208 magnetization       0.8748570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.52565253
  -Hartree energ DENC   =    -26137.95922986
  -exchange      EXHF   =      2657.72762640
  -V(xc)+E(xc)   XCENC  =      3212.53341080
  PAW double counting   =    103451.95548451  -102499.90562345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.66317403
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02003528 eV

  energy without entropy =    -1173.02003528  energy(sigma->0) =    -1173.02003528
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     34(   5)  ---------------------------------------


    POTLOK:  cpu time    0.3159: real time    0.3191
    SETDIJ:  cpu time    2.4367: real time    2.4414
     EDDAV:  cpu time   60.0130: real time   60.8326
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.7666: real time   63.5940

 eigenvalue-minimisations  :  2568
 total energy-change (2. order) : 0.9040145E-05  (-0.6367825E-05)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9573208 magnetization       0.8748570

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.52565253
  -Hartree energ DENC   =    -26137.96720629
  -exchange      EXHF   =      2657.72722582
  -V(xc)+E(xc)   XCENC  =      3212.53342733
  PAW double counting   =    103452.02576774  -102499.97445602
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.65625518
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02002624 eV

  energy without entropy =    -1173.02002624  energy(sigma->0) =    -1173.02002624
  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 -72.2307       2 -72.2313       3 -72.4451       4 -72.5282       5 -72.5287
       6 -72.4445       7 -72.5285       8 -72.5281       9 -72.0753      10 -72.0767
      11 -72.2641      12 -72.5177      13 -72.5190      14 -72.5221      15 -72.5169
      16 -72.5171      17 -72.5211      18 -72.4957      19 -72.4975      20 -72.5046
      21 -72.5186      22 -72.5198      23 -72.5017      24 -72.4950      25 -72.4955
      26 -72.5035      27 -72.5521      28 -72.5073      29 -72.5063      30 -72.5585
      31 -72.5192      32 -72.5190      33 -72.5517      34 -72.5062      35 -72.5069
      36 -65.0335      37 -64.1831      38 -64.1827      39 -64.2510      40 -64.2079
      41 -64.2118      42 -64.2502      43 -64.2115      44 -64.2069      45 -63.8945
      46 -63.8941      47 -63.8006      48 -64.2616      49 -64.2615      50 -64.2193
      51 -64.2593      52 -64.2618      53 -64.2207      54 -65.2047      55 -64.1456
      56 -64.1458      57 -64.3565      58 -64.1843      59 -64.1840      60 -64.3569
      61 -64.1844      62 -64.1846      63 -65.1012      64 -64.1934      65 -64.1952
      66 -64.3592      67 -64.1898      68 -64.1910      69 -65.1012      70 -64.1946
      71 -64.1929      72 -64.1829      73 -64.1815      74 -64.1657      75 -64.2066
      76 -64.2066      77 -64.1836      78 -64.1806      79 -64.1818      80 -64.1660
      81 -64.3697      82 -64.2337      83 -64.2329      84 -64.2745      85 -64.2321
      86 -64.2278      87 -64.3682      88 -64.2332      89 -64.2316      90 -64.1666
      91 -64.1614      92 -64.1578      93 -64.1486      94 -64.1497      95 -64.1736
      96 -64.1591      97 -64.1665      98 -64.1557      99 -64.1006     100 -64.1015
     101 -64.1388     102 -64.1785     103 -64.1820     104 -64.1684     105 -64.1788
     106 -64.1777     107 -64.1741
 
 
 
 E-fermi :   2.3964     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3964296549

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5289      1.00000
      2     -58.5083      1.00000
      3     -58.5038      1.00000
      4     -58.5031      1.00000
      5     -58.5025      1.00000
      6     -58.5000      1.00000
      7     -58.4937      1.00000
      8     -58.4908      1.00000
      9     -58.4876      1.00000
     10     -58.4838      1.00000
     11     -58.4820      1.00000
     12     -58.4813      1.00000
     13     -58.4791      1.00000
     14     -58.4765      1.00000
     15     -58.4762      1.00000
     16     -58.4750      1.00000
     17     -58.4741      1.00000
     18     -58.4681      1.00000
     19     -58.4670      1.00000
     20     -58.4669      1.00000
     21     -58.4641      1.00000
     22     -58.4584      1.00000
     23     -58.4557      1.00000
     24     -58.4533      1.00000
     25     -58.4510      1.00000
     26     -58.4495      1.00000
     27     -58.4484      1.00000
     28     -58.4474      1.00000
     29     -58.4007      1.00000
     30     -58.3995      1.00000
     31     -58.2487      1.00000
     32     -58.2089      1.00000
     33     -58.2069      1.00000
     34     -58.0600      1.00000
     35     -58.0586      1.00000
     36     -33.3326      1.00000
     37     -33.3253      1.00000
     38     -33.3251      1.00000
     39     -33.3187      1.00000
     40     -33.3128      1.00000
     41     -33.3063      1.00000
     42     -33.2889      1.00000
     43     -33.2883      1.00000
     44     -33.2843      1.00000
     45     -33.2658      1.00000
     46     -33.2616      1.00000
     47     -33.2569      1.00000
     48     -33.2533      1.00000
     49     -33.2413      1.00000
     50     -33.2406      1.00000
     51     -33.2385      1.00000
     52     -33.2326      1.00000
     53     -33.2278      1.00000
     54     -33.2117      1.00000
     55     -33.2098      1.00000
     56     -33.2067      1.00000
     57     -33.1954      1.00000
     58     -33.1915      1.00000
     59     -33.1911      1.00000
     60     -33.1810      1.00000
     61     -33.1782      1.00000
     62     -33.1725      1.00000
     63     -33.1448      1.00000
     64     -33.1423      1.00000
     65     -33.1347      1.00000
     66     -33.1313      1.00000
     67     -33.1307      1.00000
     68     -33.1258      1.00000
     69     -33.1196      1.00000
     70     -33.1192      1.00000
     71     -33.1137      1.00000
     72     -33.1083      1.00000
     73     -33.1080      1.00000
     74     -33.1046      1.00000
     75     -33.1043      1.00000
     76     -33.1030      1.00000
     77     -33.1013      1.00000
     78     -33.0937      1.00000
     79     -33.0914      1.00000
     80     -33.0901      1.00000
     81     -33.0898      1.00000
     82     -33.0863      1.00000
     83     -33.0831      1.00000
     84     -33.0815      1.00000
     85     -33.0807      1.00000
     86     -33.0714      1.00000
     87     -33.0713      1.00000
     88     -33.0704      1.00000
     89     -33.0522      1.00000
     90     -33.0497      1.00000
     91     -33.0461      1.00000
     92     -33.0435      1.00000
     93     -33.0398      1.00000
     94     -33.0387      1.00000
     95     -33.0346      1.00000
     96     -33.0267      1.00000
     97     -33.0189      1.00000
     98     -33.0186      1.00000
     99     -33.0128      1.00000
    100     -33.0049      1.00000
    101     -32.9996      1.00000
    102     -32.9995      1.00000
    103     -32.9923      1.00000
    104     -32.9862      1.00000
    105     -32.9856      1.00000
    106     -32.9799      1.00000
    107     -32.9758      1.00000
    108     -32.9740      1.00000
    109     -32.9732      1.00000
    110     -32.9714      1.00000
    111     -32.9698      1.00000
    112     -32.9641      1.00000
    113     -32.9603      1.00000
    114     -32.9523      1.00000
    115     -32.9518      1.00000
    116     -32.9512      1.00000
    117     -32.9509      1.00000
    118     -32.9485      1.00000
    119     -32.9372      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9239      1.00000
    123     -32.9186      1.00000
    124     -32.9134      1.00000
    125     -32.9117      1.00000
    126     -32.9042      1.00000
    127     -32.9002      1.00000
    128     -32.8963      1.00000
    129     -32.8930      1.00000
    130     -32.8325      1.00000
    131     -32.8137      1.00000
    132     -32.8002      1.00000
    133     -32.7513      1.00000
    134     -32.7423      1.00000
    135     -32.6917      1.00000
    136     -32.6828      1.00000
    137     -32.6320      1.00000
    138     -32.6295      1.00000
    139     -32.6285      1.00000
    140     -32.6184      1.00000
    141     -17.4142      1.00000
    142     -17.1341      1.00000
    143     -17.0698      1.00000
    144     -17.0125      1.00000
    145     -16.8814      1.00000
    146     -16.8135      1.00000
    147     -16.7556      1.00000
    148     -16.7524      1.00000
    149     -16.6744      1.00000
    150     -16.6195      1.00000
    151     -16.6162      1.00000
    152     -16.5809      1.00000
    153     -16.5519      1.00000
    154     -16.4054      1.00000
    155     -16.3221      1.00000
    156     -16.3208      1.00000
    157     -16.2590      1.00000
    158     -16.2566      1.00000
    159     -16.1066      1.00000
    160     -16.0874      1.00000
    161     -16.0343      1.00000
    162     -16.0138      1.00000
    163     -16.0090      1.00000
    164     -15.9974      1.00000
    165     -15.9869      1.00000
    166     -15.9843      1.00000
    167     -15.9788      1.00000
    168     -15.9660      1.00000
    169     -15.9548      1.00000
    170     -15.9410      1.00000
    171     -15.9277      1.00000
    172     -15.9140      1.00000
    173     -15.9106      1.00000
    174     -15.9035      1.00000
    175     -15.8955      1.00000
    176     -15.8924      1.00000
    177     -15.8867      1.00000
    178     -15.8644      1.00000
    179     -15.8557      1.00000
    180     -15.8355      1.00000
    181     -15.8105      1.00000
    182     -15.7623      1.00000
    183     -15.7540      1.00000
    184     -15.7287      1.00000
    185     -15.6961      1.00000
    186     -15.6928      1.00000
    187     -15.6829      1.00000
    188     -15.6652      1.00000
    189     -15.6392      1.00000
    190     -15.6329      1.00000
    191     -15.6313      1.00000
    192     -15.6055      1.00000
    193     -15.5990      1.00000
    194     -15.5952      1.00000
    195     -15.5700      1.00000
    196     -15.5686      1.00000
    197     -15.5521      1.00000
    198     -15.5496      1.00000
    199     -15.5490      1.00000
    200     -15.5371      1.00000
    201     -15.5274      1.00000
    202     -15.5040      1.00000
    203     -15.4973      1.00000
    204     -15.4944      1.00000
    205     -15.4851      1.00000
    206     -15.4326      1.00000
    207     -15.4112      1.00000
    208     -15.4029      1.00000
    209     -15.3919      1.00000
    210     -15.3811      1.00000
    211     -15.1424      1.00000
    212     -15.0431      1.00000
    213      -3.0778      1.00000
    214      -3.0623      1.00000
    215      -3.0494      1.00000
    216      -3.0375      1.00000
    217      -3.0293      1.00000
    218      -3.0202      1.00000
    219      -2.9962      1.00000
    220      -2.9956      1.00000
    221      -2.9816      1.00000
    222      -2.9686      1.00000
    223      -2.9602      1.00000
    224      -2.9515      1.00000
    225      -2.9427      1.00000
    226      -2.9317      1.00000
    227      -2.9286      1.00000
    228      -2.9204      1.00000
    229      -2.8811      1.00000
    230      -2.8547      1.00000
    231      -2.8402      1.00000
    232      -2.8344      1.00000
    233      -2.7338      1.00000
    234      -2.7115      1.00000
    235      -2.6413      1.00000
    236      -2.6053      1.00000
    237      -2.5378      1.00000
    238      -2.4905      1.00000
    239      -2.4455      1.00000
    240      -2.4048      1.00000
    241      -2.3689      1.00000
    242      -2.3023      1.00000
    243      -2.2638      1.00000
    244      -2.2532      1.00000
    245      -2.2062      1.00000
    246      -2.0988      1.00000
    247      -2.0746      1.00000
    248      -2.0538      1.00000
    249      -2.0328      1.00000
    250      -2.0295      1.00000
    251      -1.9953      1.00000
    252      -1.9682      1.00000
    253      -1.9591      1.00000
    254      -1.9509      1.00000
    255      -1.9451      1.00000
    256      -1.9342      1.00000
    257      -1.9327      1.00000
    258      -1.9222      1.00000
    259      -1.9111      1.00000
    260      -1.9074      1.00000
    261      -1.8920      1.00000
    262      -1.8834      1.00000
    263      -1.8787      1.00000
    264      -1.8740      1.00000
    265      -1.8467      1.00000
    266      -1.8316      1.00000
    267      -1.8109      1.00000
    268      -1.8103      1.00000
    269      -1.8064      1.00000
    270      -1.7564      1.00000
    271      -1.7298      1.00000
    272      -1.6852      1.00000
    273      -1.6610      1.00000
    274      -1.6605      1.00000
    275      -1.6191      1.00000
    276      -1.5257      1.00000
    277      -1.5189      1.00000
    278      -1.4872      1.00000
    279      -1.4817      1.00000
    280      -1.4689      1.00000
    281      -1.4679      1.00000
    282      -1.4265      1.00000
    283      -1.4177      1.00000
    284      -1.3985      1.00000
    285      -1.3629      1.00000
    286      -1.3544      1.00000
    287      -1.3189      1.00000
    288      -1.3135      1.00000
    289      -1.2949      1.00000
    290      -1.2829      1.00000
    291      -1.2798      1.00000
    292      -1.2564      1.00000
    293      -1.2372      1.00000
    294      -1.2200      1.00000
    295      -1.2159      1.00000
    296      -1.2147      1.00000
    297      -1.1944      1.00000
    298      -1.1750      1.00000
    299      -1.1733      1.00000
    300      -1.1534      1.00000
    301      -1.1419      1.00000
    302      -1.1304      1.00000
    303      -1.1281      1.00000
    304      -1.1225      1.00000
    305      -1.1197      1.00000
    306      -1.0959      1.00000
    307      -1.0944      1.00000
    308      -1.0914      1.00000
    309      -1.0869      1.00000
    310      -1.0547      1.00000
    311      -1.0539      1.00000
    312      -1.0469      1.00000
    313      -1.0332      1.00000
    314      -1.0301      1.00000
    315      -1.0067      1.00000
    316      -1.0041      1.00000
    317      -0.9979      1.00000
    318      -0.9626      1.00000
    319      -0.9307      1.00000
    320      -0.8626      1.00000
    321      -0.8382      1.00000
    322      -0.8292      1.00000
    323      -0.8286      1.00000
    324      -0.7411      1.00000
    325      -0.7266      1.00000
    326      -0.7245      1.00000
    327      -0.5174      1.00000
    328      -0.5056      1.00000
    329      -0.4853      1.00000
    330      -0.3895      1.00000
    331      -0.2979      1.00000
    332      -0.2532      1.00000
    333      -0.2492      1.00000
    334      -0.2301      1.00000
    335      -0.1839      1.00000
    336      -0.1715      1.00000
    337      -0.1474      1.00000
    338      -0.1459      1.00000
    339      -0.1340      1.00000
    340      -0.1321      1.00000
    341      -0.1297      1.00000
    342      -0.1239      1.00000
    343      -0.1236      1.00000
    344      -0.1077      1.00000
    345      -0.0999      1.00000
    346      -0.0305      1.00000
    347      -0.0019      1.00000
    348       0.0034      1.00000
    349       0.0437      1.00000
    350       0.1104      1.00000
    351       0.2110      1.00000
    352       0.3106      1.00000
    353       0.3285      1.00000
    354       0.3667      1.00000
    355       0.3746      1.00000
    356       0.3890      1.00000
    357       0.4146      1.00000
    358       0.4166      1.00000
    359       0.4494      1.00000
    360       0.4531      1.00000
    361       0.4545      1.00000
    362       0.4656      1.00000
    363       0.4852      1.00000
    364       0.5129      1.00000
    365       0.5303      1.00000
    366       0.5367      1.00000
    367       0.5482      1.00000
    368       0.5668      1.00000
    369       0.6041      1.00000
    370       0.6410      1.00000
    371       0.6510      1.00000
    372       0.6819      1.00000
    373       0.6944      1.00000
    374       0.7428      1.00000
    375       0.7485      1.00000
    376       0.7854      1.00000
    377       0.8622      1.00000
    378       0.8660      1.00000
    379       0.9684      1.00000
    380       1.0111      1.00000
    381       1.0698      1.00000
    382       1.0881      1.00000
    383       1.0954      1.00000
    384       1.1089      1.00000
    385       1.1545      1.00000
    386       1.1724      1.00000
    387       1.1781      1.00000
    388       1.2172      1.00000
    389       1.2417      1.00000
    390       1.2520      1.00000
    391       1.2580      1.00000
    392       1.2594      1.00000
    393       1.2698      1.00000
    394       1.2783      1.00000
    395       1.2840      1.00000
    396       1.3054      1.00000
    397       1.3078      1.00000
    398       1.3252      1.00000
    399       1.3474      1.00000
    400       1.3692      1.00000
    401       1.3757      1.00000
    402       1.3786      1.00000
    403       1.4060      1.00000
    404       1.4178      1.00000
    405       1.4265      1.00000
    406       1.4439      1.00000
    407       1.4538      1.00000
    408       1.4542      1.00000
    409       1.5002      1.00000
    410       1.5248      1.00000
    411       1.5666      1.00000
    412       1.6366      1.00000
    413       1.6552      1.00000
    414       1.6727      1.00000
    415       1.7563      1.00000
    416       1.8391      1.00000
    417       1.8661      1.00000
    418       1.8677      1.00000
    419       1.8922      1.00000
    420       1.9099      1.00000
    421       1.9133      1.00000
    422       1.9440      1.00000
    423       2.0029      1.00000
    424       2.0107      1.00000
    425       2.0283      1.00000
    426       2.0308      1.00000
    427       2.0399      1.00000
    428       2.0466      1.00000
    429       5.9134      0.00000
    430       6.2812      0.00000
    431       6.3521      0.00000
    432       6.7141      0.00000
    433       6.8165      0.00000
    434       6.8413      0.00000
    435       6.8458      0.00000
    436       6.8888      0.00000
    437       6.9058      0.00000
    438       6.9102      0.00000
    439       6.9132      0.00000
    440       6.9255      0.00000
    441       7.0034      0.00000
    442       7.0063      0.00000
    443       7.0298      0.00000
    444       7.0353      0.00000
    445       7.0371      0.00000
    446       7.0474      0.00000
    447       7.0713      0.00000
    448       7.0903      0.00000
    449       7.1113      0.00000
    450       7.1197      0.00000
    451       7.1211      0.00000
    452       7.1298      0.00000
    453       7.1439      0.00000
    454       7.1577      0.00000
    455       7.1924      0.00000
    456       7.2072      0.00000
    457       7.2083      0.00000
    458       7.2173      0.00000
    459       7.2190      0.00000
    460       7.2578      0.00000
    461       7.2601      0.00000
    462       7.2714      0.00000
    463       7.2928      0.00000
    464       7.3200      0.00000
    465       7.3380      0.00000
    466       7.3427      0.00000
    467       7.3490      0.00000
    468       7.3825      0.00000
    469       7.3867      0.00000
    470       7.4312      0.00000
    471       7.4395      0.00000
    472       7.4400      0.00000
    473       7.4562      0.00000
    474       7.4566      0.00000
    475       7.4607      0.00000
    476       7.4655      0.00000
    477       7.4707      0.00000
    478       7.4813      0.00000
    479       7.4913      0.00000
    480       7.4964      0.00000
    481       7.5167      0.00000
    482       7.5287      0.00000
    483       7.5314      0.00000
    484       7.5378      0.00000
    485       7.5466      0.00000
    486       7.5704      0.00000
    487       7.6178      0.00000
    488       7.6262      0.00000
    489       7.6677      0.00000
    490       7.6795      0.00000
    491       7.7134      0.00000
    492       7.7258      0.00000
    493       7.7656      0.00000
    494       7.7660      0.00000
    495       7.7870      0.00000
    496       7.8054      0.00000
    497       7.8384      0.00000
    498       7.8652      0.00000
    499       7.8764      0.00000
    500       7.9043      0.00000
    501       7.9083      0.00000
    502       7.9466      0.00000
    503       7.9655      0.00000
    504       7.9822      0.00000
    505       7.9855      0.00000
    506       8.0395      0.00000
    507       8.0575      0.00000
    508       8.1538      0.00000
    509       8.1829      0.00000
    510       8.1857      0.00000
    511       8.2422      0.00000
    512       8.2570      0.00000
    513       8.3101      0.00000
    514       8.3484      0.00000
    515       8.3544      0.00000
    516       8.3615      0.00000
    517       8.3934      0.00000
    518       8.3956      0.00000
    519       8.4019      0.00000
    520       8.4076      0.00000
    521       8.4186      0.00000
    522       8.4349      0.00000
    523       8.4692      0.00000
    524       8.4885      0.00000
    525       8.4972      0.00000
    526       8.5251      0.00000
    527       8.5384      0.00000
    528       8.6122      0.00000
    529       8.6374      0.00000
    530       8.6400      0.00000
    531       8.6858      0.00000
    532       8.7360      0.00000
    533       8.7714      0.00000
    534       8.7743      0.00000
    535       8.8384      0.00000
    536       8.9148      0.00000
    537       9.0746      0.00000
    538       9.0852      0.00000
    539       9.0994      0.00000
    540       9.1361      0.00000
    541       9.1404      0.00000
    542       9.2089      0.00000
    543       9.2105      0.00000
    544       9.2522      0.00000
    545       9.2559      0.00000
    546       9.5856      0.00000
    547       9.6385      0.00000
    548       9.6866      0.00000
    549       9.7393      0.00000
    550       9.7442      0.00000
    551       9.7618      0.00000
    552       9.7687      0.00000
    553       9.7996      0.00000
    554       9.8230      0.00000
    555       9.8407      0.00000
    556       9.8424      0.00000
    557       9.8558      0.00000
    558       9.8909      0.00000
    559       9.9436      0.00000
    560       9.9864      0.00000
    561       9.9906      0.00000
    562      10.0309      0.00000
    563      10.0361      0.00000
    564      10.0487      0.00000
    565      10.0609      0.00000
    566      10.0820      0.00000
    567      10.1056      0.00000
    568      10.1485      0.00000
 Fermi energy:         2.3964296549

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5529      1.00000
      2     -58.5522      1.00000
      3     -58.5314      1.00000
      4     -58.5091      1.00000
      5     -58.5036      1.00000
      6     -58.5023      1.00000
      7     -58.4952      1.00000
      8     -58.4921      1.00000
      9     -58.4886      1.00000
     10     -58.4851      1.00000
     11     -58.4844      1.00000
     12     -58.4820      1.00000
     13     -58.4800      1.00000
     14     -58.4780      1.00000
     15     -58.4775      1.00000
     16     -58.4766      1.00000
     17     -58.4753      1.00000
     18     -58.4697      1.00000
     19     -58.4689      1.00000
     20     -58.4687      1.00000
     21     -58.4651      1.00000
     22     -58.4606      1.00000
     23     -58.4583      1.00000
     24     -58.4550      1.00000
     25     -58.4533      1.00000
     26     -58.4519      1.00000
     27     -58.4506      1.00000
     28     -58.4501      1.00000
     29     -58.4407      1.00000
     30     -58.4400      1.00000
     31     -58.2502      1.00000
     32     -58.2067      1.00000
     33     -58.2049      1.00000
     34     -58.0911      1.00000
     35     -58.0898      1.00000
     36     -33.3422      1.00000
     37     -33.3329      1.00000
     38     -33.3276      1.00000
     39     -33.3270      1.00000
     40     -33.3180      1.00000
     41     -33.3161      1.00000
     42     -33.3134      1.00000
     43     -33.2931      1.00000
     44     -33.2873      1.00000
     45     -33.2699      1.00000
     46     -33.2669      1.00000
     47     -33.2646      1.00000
     48     -33.2643      1.00000
     49     -33.2489      1.00000
     50     -33.2475      1.00000
     51     -33.2441      1.00000
     52     -33.2395      1.00000
     53     -33.2388      1.00000
     54     -33.2198      1.00000
     55     -33.2192      1.00000
     56     -33.2095      1.00000
     57     -33.2034      1.00000
     58     -33.2003      1.00000
     59     -33.1978      1.00000
     60     -33.1890      1.00000
     61     -33.1822      1.00000
     62     -33.1785      1.00000
     63     -33.1670      1.00000
     64     -33.1471      1.00000
     65     -33.1415      1.00000
     66     -33.1391      1.00000
     67     -33.1371      1.00000
     68     -33.1322      1.00000
     69     -33.1308      1.00000
     70     -33.1268      1.00000
     71     -33.1193      1.00000
     72     -33.1161      1.00000
     73     -33.1146      1.00000
     74     -33.1106      1.00000
     75     -33.1104      1.00000
     76     -33.1097      1.00000
     77     -33.1078      1.00000
     78     -33.1049      1.00000
     79     -33.0973      1.00000
     80     -33.0965      1.00000
     81     -33.0961      1.00000
     82     -33.0934      1.00000
     83     -33.0924      1.00000
     84     -33.0918      1.00000
     85     -33.0877      1.00000
     86     -33.0858      1.00000
     87     -33.0789      1.00000
     88     -33.0775      1.00000
     89     -33.0595      1.00000
     90     -33.0554      1.00000
     91     -33.0535      1.00000
     92     -33.0497      1.00000
     93     -33.0486      1.00000
     94     -33.0410      1.00000
     95     -33.0407      1.00000
     96     -33.0376      1.00000
     97     -33.0347      1.00000
     98     -33.0261      1.00000
     99     -33.0241      1.00000
    100     -33.0190      1.00000
    101     -33.0083      1.00000
    102     -33.0052      1.00000
    103     -32.9963      1.00000
    104     -32.9949      1.00000
    105     -32.9920      1.00000
    106     -32.9916      1.00000
    107     -32.9886      1.00000
    108     -32.9817      1.00000
    109     -32.9799      1.00000
    110     -32.9768      1.00000
    111     -32.9751      1.00000
    112     -32.9706      1.00000
    113     -32.9649      1.00000
    114     -32.9631      1.00000
    115     -32.9589      1.00000
    116     -32.9579      1.00000
    117     -32.9576      1.00000
    118     -32.9572      1.00000
    119     -32.9474      1.00000
    120     -32.9407      1.00000
    121     -32.9358      1.00000
    122     -32.9284      1.00000
    123     -32.9190      1.00000
    124     -32.9164      1.00000
    125     -32.9159      1.00000
    126     -32.9134      1.00000
    127     -32.9073      1.00000
    128     -32.9069      1.00000
    129     -32.9003      1.00000
    130     -32.8326      1.00000
    131     -32.8129      1.00000
    132     -32.8003      1.00000
    133     -32.7653      1.00000
    134     -32.7562      1.00000
    135     -32.7178      1.00000
    136     -32.6999      1.00000
    137     -32.6564      1.00000
    138     -32.6538      1.00000
    139     -32.6440      1.00000
    140     -32.6336      1.00000
    141     -17.2058      1.00000
    142     -16.8383      1.00000
    143     -16.8259      1.00000
    144     -16.8034      1.00000
    145     -16.7473      1.00000
    146     -16.6199      1.00000
    147     -16.5896      1.00000
    148     -16.5854      1.00000
    149     -16.5444      1.00000
    150     -16.5260      1.00000
    151     -16.4533      1.00000
    152     -16.3064      1.00000
    153     -16.3048      1.00000
    154     -16.2465      1.00000
    155     -16.1759      1.00000
    156     -16.0956      1.00000
    157     -16.0061      1.00000
    158     -16.0032      1.00000
    159     -15.9945      1.00000
    160     -15.9766      1.00000
    161     -15.9761      1.00000
    162     -15.9639      1.00000
    163     -15.9606      1.00000
    164     -15.9588      1.00000
    165     -15.9448      1.00000
    166     -15.9294      1.00000
    167     -15.9252      1.00000
    168     -15.9194      1.00000
    169     -15.9071      1.00000
    170     -15.9018      1.00000
    171     -15.8961      1.00000
    172     -15.8887      1.00000
    173     -15.8835      1.00000
    174     -15.8764      1.00000
    175     -15.8627      1.00000
    176     -15.8205      1.00000
    177     -15.8064      1.00000
    178     -15.7457      1.00000
    179     -15.7388      1.00000
    180     -15.7130      1.00000
    181     -15.6947      1.00000
    182     -15.6837      1.00000
    183     -15.6734      1.00000
    184     -15.6583      1.00000
    185     -15.6269      1.00000
    186     -15.6237      1.00000
    187     -15.6042      1.00000
    188     -15.5969      1.00000
    189     -15.5946      1.00000
    190     -15.5777      1.00000
    191     -15.5612      1.00000
    192     -15.5556      1.00000
    193     -15.5511      1.00000
    194     -15.5397      1.00000
    195     -15.5347      1.00000
    196     -15.5240      1.00000
    197     -15.5137      1.00000
    198     -15.4935      1.00000
    199     -15.4909      1.00000
    200     -15.4721      1.00000
    201     -15.4691      1.00000
    202     -15.4207      1.00000
    203     -15.4097      1.00000
    204     -15.3844      1.00000
    205     -15.3751      1.00000
    206     -15.3741      1.00000
    207     -15.0330      1.00000
    208     -15.0136      1.00000
    209     -14.8198      1.00000
    210     -14.6271      1.00000
    211     -14.6168      1.00000
    212     -14.4937      1.00000
    213      -3.0526      1.00000
    214      -3.0434      1.00000
    215      -3.0299      1.00000
    216      -3.0247      1.00000
    217      -3.0231      1.00000
    218      -3.0108      1.00000
    219      -2.9835      1.00000
    220      -2.9760      1.00000
    221      -2.9731      1.00000
    222      -2.9499      1.00000
    223      -2.9485      1.00000
    224      -2.9342      1.00000
    225      -2.9198      1.00000
    226      -2.9131      1.00000
    227      -2.8872      1.00000
    228      -2.8645      1.00000
    229      -2.8360      1.00000
    230      -2.8220      1.00000
    231      -2.8081      1.00000
    232      -2.7111      1.00000
    233      -2.7051      1.00000
    234      -2.5725      1.00000
    235      -2.5512      1.00000
    236      -2.4315      1.00000
    237      -2.3861      1.00000
    238      -2.3850      1.00000
    239      -2.3834      1.00000
    240      -2.3779      1.00000
    241      -2.2848      1.00000
    242      -2.2255      1.00000
    243      -2.2251      1.00000
    244      -2.2222      1.00000
    245      -2.0869      1.00000
    246      -2.0303      1.00000
    247      -1.9879      1.00000
    248      -1.9524      1.00000
    249      -1.9483      1.00000
    250      -1.9459      1.00000
    251      -1.9385      1.00000
    252      -1.9270      1.00000
    253      -1.9242      1.00000
    254      -1.9197      1.00000
    255      -1.9097      1.00000
    256      -1.9063      1.00000
    257      -1.9018      1.00000
    258      -1.8794      1.00000
    259      -1.8784      1.00000
    260      -1.8437      1.00000
    261      -1.8155      1.00000
    262      -1.8143      1.00000
    263      -1.8128      1.00000
    264      -1.7985      1.00000
    265      -1.7683      1.00000
    266      -1.7573      1.00000
    267      -1.7333      1.00000
    268      -1.6895      1.00000
    269      -1.6589      1.00000
    270      -1.6526      1.00000
    271      -1.6349      1.00000
    272      -1.6305      1.00000
    273      -1.6227      1.00000
    274      -1.5041      1.00000
    275      -1.4561      1.00000
    276      -1.4350      1.00000
    277      -1.4066      1.00000
    278      -1.3767      1.00000
    279      -1.3692      1.00000
    280      -1.3509      1.00000
    281      -1.3323      1.00000
    282      -1.3178      1.00000
    283      -1.2861      1.00000
    284      -1.2847      1.00000
    285      -1.2726      1.00000
    286      -1.2690      1.00000
    287      -1.2556      1.00000
    288      -1.2460      1.00000
    289      -1.2311      1.00000
    290      -1.2218      1.00000
    291      -1.2193      1.00000
    292      -1.2134      1.00000
    293      -1.1928      1.00000
    294      -1.1800      1.00000
    295      -1.1681      1.00000
    296      -1.1430      1.00000
    297      -1.1427      1.00000
    298      -1.1377      1.00000
    299      -1.1210      1.00000
    300      -1.1189      1.00000
    301      -1.0864      1.00000
    302      -1.0793      1.00000
    303      -1.0782      1.00000
    304      -1.0680      1.00000
    305      -1.0433      1.00000
    306      -1.0385      1.00000
    307      -1.0358      1.00000
    308      -1.0286      1.00000
    309      -1.0149      1.00000
    310      -1.0062      1.00000
    311      -0.9945      1.00000
    312      -0.9865      1.00000
    313      -0.9310      1.00000
    314      -0.9115      1.00000
    315      -0.9104      1.00000
    316      -0.8850      1.00000
    317      -0.8704      1.00000
    318      -0.8214      1.00000
    319      -0.8204      1.00000
    320      -0.7628      1.00000
    321      -0.7369      1.00000
    322      -0.6908      1.00000
    323      -0.5876      1.00000
    324      -0.5735      1.00000
    325      -0.5592      1.00000
    326      -0.3512      1.00000
    327      -0.2704      1.00000
    328      -0.2466      1.00000
    329      -0.2400      1.00000
    330      -0.2192      1.00000
    331      -0.2088      1.00000
    332      -0.1800      1.00000
    333      -0.1661      1.00000
    334      -0.1365      1.00000
    335      -0.1292      1.00000
    336      -0.1275      1.00000
    337      -0.1247      1.00000
    338      -0.1220      1.00000
    339      -0.1153      1.00000
    340      -0.0970      1.00000
    341      -0.0364      1.00000
    342      -0.0133      1.00000
    343       0.0165      1.00000
    344       0.0418      1.00000
    345       0.0942      1.00000
    346       0.1587      1.00000
    347       0.2071      1.00000
    348       0.3400      1.00000
    349       0.3793      1.00000
    350       0.3979      1.00000
    351       0.4282      1.00000
    352       0.4475      1.00000
    353       0.4491      1.00000
    354       0.4517      1.00000
    355       0.4532      1.00000
    356       0.4691      1.00000
    357       0.4878      1.00000
    358       0.4916      1.00000
    359       0.5390      1.00000
    360       0.5459      1.00000
    361       0.5570      1.00000
    362       0.5699      1.00000
    363       0.5889      1.00000
    364       0.6197      1.00000
    365       0.6678      1.00000
    366       0.6955      1.00000
    367       0.7140      1.00000
    368       0.7179      1.00000
    369       0.7896      1.00000
    370       0.7954      1.00000
    371       0.7978      1.00000
    372       0.8672      1.00000
    373       0.8721      1.00000
    374       0.9295      1.00000
    375       0.9702      1.00000
    376       1.0779      1.00000
    377       1.1002      1.00000
    378       1.1392      1.00000
    379       1.1676      1.00000
    380       1.1738      1.00000
    381       1.1772      1.00000
    382       1.2012      1.00000
    383       1.2361      1.00000
    384       1.2617      1.00000
    385       1.2619      1.00000
    386       1.2648      1.00000
    387       1.2726      1.00000
    388       1.2840      1.00000
    389       1.3000      1.00000
    390       1.3218      1.00000
    391       1.3241      1.00000
    392       1.3291      1.00000
    393       1.3308      1.00000
    394       1.3605      1.00000
    395       1.3769      1.00000
    396       1.3824      1.00000
    397       1.3904      1.00000
    398       1.4165      1.00000
    399       1.4529      1.00000
    400       1.4722      1.00000
    401       1.4765      1.00000
    402       1.5089      1.00000
    403       1.5460      1.00000
    404       1.5511      1.00000
    405       1.5832      1.00000
    406       1.5964      1.00000
    407       1.6285      1.00000
    408       1.6929      1.00000
    409       1.7033      1.00000
    410       1.7248      1.00000
    411       1.7772      1.00000
    412       1.8539      1.00000
    413       1.8680      1.00000
    414       1.9097      1.00000
    415       1.9117      1.00000
    416       1.9212      1.00000
    417       2.0001      1.00000
    418       2.0066      1.00000
    419       2.0123      1.00000
    420       2.0477      1.00000
    421       2.0949      1.00000
    422       2.0984      1.00000
    423       2.1211      1.00000
    424       2.1450      1.00000
    425       4.6829      0.00000
    426       4.7156      0.00000
    427       4.7531      0.00000
    428       4.7830      0.00000
    429       5.9123      0.00000
    430       6.2693      0.00000
    431       6.3734      0.00000
    432       6.7130      0.00000
    433       6.8110      0.00000
    434       6.8373      0.00000
    435       6.8510      0.00000
    436       6.8848      0.00000
    437       6.9072      0.00000
    438       6.9242      0.00000
    439       6.9259      0.00000
    440       6.9274      0.00000
    441       6.9970      0.00000
    442       7.0228      0.00000
    443       7.0279      0.00000
    444       7.0298      0.00000
    445       7.0427      0.00000
    446       7.0593      0.00000
    447       7.0782      0.00000
    448       7.0905      0.00000
    449       7.1171      0.00000
    450       7.1327      0.00000
    451       7.1338      0.00000
    452       7.1514      0.00000
    453       7.1568      0.00000
    454       7.1571      0.00000
    455       7.1931      0.00000
    456       7.2078      0.00000
    457       7.2186      0.00000
    458       7.2599      0.00000
    459       7.2624      0.00000
    460       7.2643      0.00000
    461       7.2705      0.00000
    462       7.2857      0.00000
    463       7.2879      0.00000
    464       7.3193      0.00000
    465       7.3412      0.00000
    466       7.3459      0.00000
    467       7.3462      0.00000
    468       7.3778      0.00000
    469       7.3919      0.00000
    470       7.4245      0.00000
    471       7.4411      0.00000
    472       7.4487      0.00000
    473       7.4588      0.00000
    474       7.4617      0.00000
    475       7.4675      0.00000
    476       7.4915      0.00000
    477       7.4974      0.00000
    478       7.5037      0.00000
    479       7.5089      0.00000
    480       7.5111      0.00000
    481       7.5150      0.00000
    482       7.5212      0.00000
    483       7.5388      0.00000
    484       7.5633      0.00000
    485       7.5719      0.00000
    486       7.6004      0.00000
    487       7.6613      0.00000
    488       7.6789      0.00000
    489       7.7067      0.00000
    490       7.7308      0.00000
    491       7.7643      0.00000
    492       7.7664      0.00000
    493       7.7671      0.00000
    494       7.7865      0.00000
    495       7.7896      0.00000
    496       7.8651      0.00000
    497       7.8735      0.00000
    498       7.8957      0.00000
    499       7.9047      0.00000
    500       7.9102      0.00000
    501       7.9181      0.00000
    502       7.9490      0.00000
    503       7.9959      0.00000
    504       8.0117      0.00000
    505       8.0502      0.00000
    506       8.0642      0.00000
    507       8.1564      0.00000
    508       8.1907      0.00000
    509       8.2067      0.00000
    510       8.2632      0.00000
    511       8.2638      0.00000
    512       8.3110      0.00000
    513       8.3279      0.00000
    514       8.3520      0.00000
    515       8.3547      0.00000
    516       8.3609      0.00000
    517       8.3984      0.00000
    518       8.4029      0.00000
    519       8.4053      0.00000
    520       8.4178      0.00000
    521       8.4247      0.00000
    522       8.4423      0.00000
    523       8.4710      0.00000
    524       8.4898      0.00000
    525       8.4983      0.00000
    526       8.5333      0.00000
    527       8.6151      0.00000
    528       8.6219      0.00000
    529       8.6640      0.00000
    530       8.6701      0.00000
    531       8.6887      0.00000
    532       8.7467      0.00000
    533       8.7763      0.00000
    534       8.7815      0.00000
    535       8.8468      0.00000
    536       8.9211      0.00000
    537       9.0738      0.00000
    538       9.0890      0.00000
    539       9.1131      0.00000
    540       9.1371      0.00000
    541       9.1407      0.00000
    542       9.2114      0.00000
    543       9.2193      0.00000
    544       9.2563      0.00000
    545       9.2856      0.00000
    546       9.6003      0.00000
    547       9.6382      0.00000
    548       9.7008      0.00000
    549       9.7470      0.00000
    550       9.7607      0.00000
    551       9.7723      0.00000
    552       9.7797      0.00000
    553       9.8127      0.00000
    554       9.8285      0.00000
    555       9.8444      0.00000
    556       9.8457      0.00000
    557       9.8552      0.00000
    558       9.8950      0.00000
    559       9.9600      0.00000
    560       9.9975      0.00000
    561      10.0150      0.00000
    562      10.0388      0.00000
    563      10.0426      0.00000
    564      10.0518      0.00000
    565      10.0660      0.00000
    566      10.0850      0.00000
    567      10.1083      0.00000
    568      10.1513      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
 -4.751 -19.269   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.269   7.224   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.013  -0.000   7.562  -0.010   0.000
  0.011   0.003   0.013 -23.233   0.000  -0.010   7.605  -0.000
 -0.000  -0.000  -0.000   0.000 -23.243   0.000  -0.000   7.612
 -0.016   0.002   7.562  -0.010   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.010   7.605  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.007  -0.011  -0.013   0.009   0.000   0.007  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.266   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.266   7.222   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.170   0.013  -0.000   7.562  -0.010   0.000
  0.012   0.002   0.013 -23.232   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000  -0.000   7.611
 -0.017   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.527  -0.003  -0.000   0.000  -0.038  -0.003   0.000  -0.003   0.193  -0.194   0.000  -0.151   0.002  -0.119   0.118
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.148  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.032  -0.000   0.275  -0.000   0.024  -0.017
 -0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.000  -0.001  -0.000   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.001   2.822  -0.005   0.005   0.196   0.013  -1.672   0.003  -0.003
  0.015   0.193  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.900  -0.257  -0.003  -0.529   0.003  -2.422   0.147
 -0.007  -0.194   0.015   0.013  -0.000   0.070   0.032  -0.001   0.005  -0.257   8.554   0.004   0.233  -0.003   0.146  -5.549
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.196  -0.003   0.004   3.291   0.003  -0.122   0.002  -0.002
 -0.021  -0.151   0.032   0.056  -0.000   0.148   0.275  -0.000   0.013  -0.529   0.233   0.003   9.907  -0.009   0.336  -0.139
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.003  -0.003  -0.122  -0.009   0.993  -0.002   0.002
 -0.013  -0.119   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.422   0.146   0.002   0.336  -0.002   1.526  -0.090
  0.007   0.118  -0.012  -0.012   0.000  -0.040  -0.017   0.001  -0.003   0.147  -5.549  -0.002  -0.139   0.002  -0.090   3.645
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.002  -2.089  -0.002   0.078  -0.001   0.002
  0.020   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.000  -0.009   0.335  -0.139  -0.002  -6.521   0.006  -0.222   0.088
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.193
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.239   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.192
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.125
   56        1.576   3.550   0.000   5.125
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.547   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.547   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.124
   94        1.576   3.548   0.000   5.124
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.542   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.651  57.032 724.425



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.011
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1262: real time    0.1275
    FORLOC:  cpu time    0.0339: real time    0.0339
    FORHF :  cpu time  119.2712: real time  121.3263
    FORNL :  cpu time    0.9778: real time    0.9799
    STRESS:  cpu time    2.6634: real time    2.6946
    FORCOR:  cpu time    0.3489: real time    0.3528
    FORHAR:  cpu time    0.0449: real time    0.0460
    MIXING:  cpu time    0.0013: 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  -21678.63584-21531.54184-14630.87134    -2.37258     0.63918     2.53370
  Hartree  7183.79633  7208.58972 11745.58446    -1.25222     0.34660     1.38013
  E(xc)   -3309.34142 -3309.55516 -3308.25293    -0.00185     0.00071     0.00298
  Local     172.14393    38.49828-11328.45483     3.51560    -0.98007    -3.90699
  n-local -1025.23049 -1019.63433 -1022.49772     0.01664    -0.02151    -0.05065
  augment  2313.45944  2309.66771  2305.18891    -0.00715     0.00568     0.02298
  Kinetic 15846.67066 15812.33699 15745.00615     0.12612     0.00487     0.05401
  Fock    -2678.03173 -2678.75541 -2680.28094     0.02106    -0.02760    -0.04468
  -------------------------------------------------------------------------------------
  Total      -5.92588    -1.15082    -5.33499     0.04562    -0.03213    -0.00851
  in kB      -7.73261    -1.50169    -6.96157     0.05953    -0.04192    -0.01111
  external pressure =       -5.40 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
 -----------------------------------------------------------------------------------------------
   0.154E+00 0.107E+03 -.382E+02   -.151E+00 -.107E+03 0.386E+02   0.223E-03 -.121E+01 -.412E+00   0.125E-02 -.959E-02 0.285E-02
   -.386E+00 -.107E+03 -.382E+02   0.379E+00 0.107E+03 0.385E+02   -.491E-03 0.120E+01 -.413E+00   0.887E-03 0.553E-02 0.358E-02
   0.134E+03 0.154E+00 -.224E+02   -.134E+03 -.156E+00 0.220E+02   0.369E+00 -.201E-02 -.345E+00   0.785E-02 0.763E-02 -.816E-02
   0.232E+02 0.491E+02 0.280E+00   -.233E+02 -.490E+02 -.313E+00   -.997E-01 0.181E+00 0.640E-01   0.119E-01 -.895E-05 0.356E-02
   0.230E+02 -.489E+02 0.525E+00   -.231E+02 0.487E+02 -.541E+00   -.998E-01 -.191E+00 0.688E-01   0.845E-02 0.576E-02 0.285E-02
   -.134E+03 -.238E-01 -.223E+02   0.134E+03 0.204E-01 0.220E+02   -.368E+00 0.275E-02 -.346E+00   -.908E-02 -.571E-02 -.725E-02
   -.229E+02 0.488E+02 0.563E+00   0.229E+02 -.487E+02 -.577E+00   0.101E+00 0.186E+00 0.695E-01   -.945E-02 -.511E-02 0.295E-02
   -.232E+02 -.491E+02 0.327E+00   0.233E+02 0.490E+02 -.364E+00   0.932E-01 -.187E+00 0.660E-01   -.124E-01 0.122E-02 0.331E-02
   -.865E-01 -.202E+03 -.972E+02   0.629E-01 0.201E+03 0.987E+02   0.496E-02 -.896E+00 0.251E+01   -.271E-02 0.549E-02 0.443E-02
   -.152E-01 0.202E+03 -.973E+02   0.319E-01 -.201E+03 0.988E+02   0.131E-02 0.894E+00 0.250E+01   0.421E-02 -.391E-02 0.437E-02
   -.188E+00 -.834E-02 -.108E+02   0.181E+00 0.107E-01 0.116E+02   -.104E-02 -.132E-02 0.307E+00   0.369E-03 -.163E-02 0.820E-02
   0.473E+02 -.467E+02 -.494E+02   -.476E+02 0.466E+02 0.490E+02   -.220E+00 -.962E-01 -.361E+00   0.109E-01 0.427E-02 -.160E-02
   0.482E+02 0.458E+02 -.496E+02   -.484E+02 -.456E+02 0.492E+02   -.785E-01 0.349E-01 -.365E+00   0.928E-02 -.115E-04 -.344E-02
   0.139E+02 -.978E-01 -.178E+02   -.140E+02 0.887E-01 0.177E+02   -.935E-01 -.237E-02 -.130E+00   0.936E-02 -.121E-02 0.380E-02
   -.482E+02 -.459E+02 -.497E+02   0.484E+02 0.457E+02 0.493E+02   0.645E-01 -.323E-01 -.363E+00   -.108E-01 0.100E-02 -.402E-02
   -.474E+02 0.468E+02 -.495E+02   0.476E+02 -.466E+02 0.491E+02   0.202E+00 0.946E-01 -.368E+00   -.126E-01 -.287E-02 -.212E-02
   -.146E+02 -.127E+00 -.176E+02   0.146E+02 0.141E+00 0.175E+02   0.728E-01 0.407E-03 -.131E+00   -.909E-02 -.232E-02 0.519E-02
   0.305E+02 -.504E+02 0.642E+01   -.309E+02 0.499E+02 -.593E+01   -.512E+00 -.384E+00 0.192E+00   0.944E-02 0.106E-01 0.351E-02
   0.303E+02 0.504E+02 0.732E+01   -.308E+02 -.499E+02 -.679E+01   -.447E+00 0.417E+00 0.237E+00   0.166E-02 -.127E-01 -.377E-02
   0.622E+01 0.118E+00 0.107E+02   -.631E+01 -.115E+00 -.107E+02   -.119E+00 0.260E-01 0.219E-01   0.122E-01 -.163E-02 0.139E-02
   0.477E+00 -.201E+02 0.443E+01   -.480E+00 0.199E+02 -.429E+01   -.256E-01 -.193E+00 0.795E-01   0.287E-02 0.315E-02 0.449E-02
   -.297E+00 0.202E+02 0.447E+01   0.311E+00 -.200E+02 -.433E+01   0.203E-01 0.190E+00 0.789E-01   -.531E-02 -.260E-02 0.459E-02
   0.681E+00 -.308E+00 0.778E+01   -.687E+00 0.317E+00 -.771E+01   0.468E-01 -.218E-01 0.109E+00   -.598E-03 -.171E-02 -.232E-02
   -.301E+02 -.503E+02 0.730E+01   0.306E+02 0.498E+02 -.678E+01   0.452E+00 -.417E+00 0.233E+00   -.103E-02 0.147E-01 -.234E-02
   -.304E+02 0.505E+02 0.656E+01   0.309E+02 -.500E+02 -.607E+01   0.504E+00 0.398E+00 0.193E+00   -.938E-02 -.904E-02 0.370E-02
   -.653E+01 -.195E+00 0.106E+02   0.663E+01 0.200E+00 -.106E+02   0.117E+00 -.221E-01 0.206E-01   -.102E-01 0.184E-03 -.439E-03
   0.149E+03 0.455E-01 0.221E+03   -.148E+03 -.330E-01 -.220E+03   0.625E+00 0.149E-01 0.114E+01   0.196E-01 0.338E-03 -.410E-02
   0.385E+02 0.598E+02 0.266E+02   -.385E+02 -.598E+02 -.268E+02   -.482E-01 -.686E-01 -.254E+00   0.716E-02 -.346E-02 0.226E-02
   0.384E+02 -.600E+02 0.265E+02   -.385E+02 0.600E+02 -.267E+02   -.437E-01 0.605E-01 -.259E+00   0.883E-02 0.361E-02 0.362E-02
   0.706E-01 0.180E+00 0.501E+02   -.699E-01 -.180E+00 -.496E+02   0.144E-02 0.397E-02 0.681E+00   -.151E-02 0.149E-02 -.301E-02
   0.160E+00 0.220E+02 0.159E+02   -.163E+00 -.221E+02 -.159E+02   -.634E-02 0.203E-01 0.381E-01   -.132E-02 -.474E-02 0.131E-03
   0.434E+00 -.216E+02 0.158E+02   -.429E+00 0.217E+02 -.158E+02   0.781E-02 -.814E-02 0.357E-01   -.935E-03 0.205E-02 0.994E-03
   -.149E+03 -.131E+00 0.221E+03   0.148E+03 0.115E+00 -.220E+03   -.624E+00 -.169E-01 0.114E+01   -.186E-01 0.318E-02 -.448E-02
   -.387E+02 0.600E+02 0.267E+02   0.387E+02 -.599E+02 -.269E+02   0.426E-01 -.612E-01 -.257E+00   -.765E-02 -.536E-02 0.386E-02
   -.385E+02 -.600E+02 0.265E+02   0.386E+02 0.600E+02 -.267E+02   0.491E-01 0.665E-01 -.255E+00   -.642E-02 0.324E-02 0.174E-02
   -.717E-01 -.403E-02 -.112E+03   0.785E-01 0.280E-02 0.112E+03   -.667E-02 0.987E-03 -.711E+00   0.109E-02 0.996E-03 0.190E-01
   0.568E+00 0.368E+02 0.769E+02   -.636E+00 -.362E+02 -.837E+02   0.618E-01 -.507E+00 0.588E+01   -.800E-03 -.610E-02 0.131E-02
   -.775E+00 -.368E+02 0.770E+02   0.856E+00 0.362E+02 -.837E+02   -.739E-01 0.504E+00 0.589E+01   0.251E-02 0.595E-02 0.170E-02
   0.366E+02 0.687E+00 0.835E+02   -.360E+02 -.771E+00 -.917E+02   -.566E+00 0.716E-01 0.719E+01   0.856E-02 0.233E-02 -.156E-02
   0.398E+01 0.166E+02 0.871E+02   -.323E+01 -.166E+02 -.942E+02   -.659E+00 -.364E-01 0.614E+01   0.302E-02 -.393E-02 -.373E-02
   0.370E+01 -.156E+02 0.869E+02   -.292E+01 0.155E+02 -.939E+02   -.685E+00 0.129E+00 0.612E+01   0.320E-02 0.498E-02 -.236E-02
   -.366E+02 -.643E+00 0.834E+02   0.360E+02 0.725E+00 -.917E+02   0.558E+00 -.691E-01 0.719E+01   -.914E-02 -.391E-03 -.632E-03
   -.382E+01 0.156E+02 0.868E+02   0.304E+01 -.155E+02 -.939E+02   0.678E+00 -.134E+00 0.612E+01   -.430E-02 -.487E-02 -.212E-02
   -.407E+01 -.167E+02 0.872E+02   0.333E+01 0.166E+02 -.942E+02   0.649E+00 0.336E-01 0.615E+01   -.447E-02 0.253E-02 -.282E-02
   0.290E+00 -.310E+03 -.214E+03   -.357E+00 0.328E+03 0.230E+03   0.603E-01 -.155E+02 -.140E+02   0.250E-03 0.194E-02 0.631E-02
   -.355E+00 0.310E+03 -.214E+03   0.414E+00 -.328E+03 0.230E+03   -.548E-01 0.155E+02 -.140E+02   0.219E-02 -.589E-03 0.576E-02
   -.227E-01 0.299E-01 -.121E+03   0.191E-01 -.336E-01 0.128E+03   0.250E-02 0.465E-02 -.671E+01   0.992E-03 -.736E-03 0.840E-02
   0.653E+02 -.204E+02 -.105E+03   -.674E+02 0.194E+02 0.112E+03   0.182E+01 0.952E+00 -.602E+01   0.152E-01 0.173E-02 -.329E-02
   0.659E+02 0.199E+02 -.105E+03   -.680E+02 -.187E+02 0.112E+03   0.187E+01 -.100E+01 -.601E+01   0.127E-01 0.281E-02 -.165E-02
   0.452E+01 -.933E-02 -.992E+02   -.447E+01 0.125E-01 0.106E+03   -.463E-01 -.367E-02 -.596E+01   0.690E-03 -.428E-03 -.315E-02
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.189E+02 0.111E+03   -.187E+01 0.991E+00 -.600E+01   -.133E-01 -.169E-02 -.137E-02
   -.653E+02 0.204E+02 -.105E+03   0.674E+02 -.193E+02 0.112E+03   -.182E+01 -.955E+00 -.601E+01   -.152E-01 -.509E-03 -.235E-02
   -.455E+01 -.181E-01 -.994E+02   0.450E+01 0.204E-01 0.106E+03   0.416E-01 0.759E-03 -.599E+01   -.164E-02 -.238E-02 -.312E-02
   0.291E-01 -.202E-01 0.150E+03   -.352E-01 0.228E-01 -.151E+03   0.458E-02 -.291E-02 0.155E+01   0.538E-03 0.733E-03 -.356E-01
   -.578E-01 0.492E+02 -.747E+02   0.509E-01 -.493E+02 0.818E+02   0.867E-02 0.138E+00 -.622E+01   0.190E-02 0.414E-02 0.698E-03
   0.593E-02 -.492E+02 -.747E+02   -.459E-02 0.493E+02 0.819E+02   -.516E-02 -.137E+00 -.623E+01   -.851E-03 -.481E-02 0.698E-03
   0.402E+02 0.635E-01 -.470E+02   -.394E+02 -.713E-01 0.510E+02   -.715E+00 0.692E-02 -.350E+01   0.131E-01 -.139E-03 -.150E-02
   0.157E+02 0.146E+02 -.936E+02   -.161E+02 -.144E+02 0.101E+03   0.326E+00 -.200E+00 -.653E+01   0.886E-02 -.720E-02 0.797E-03
   0.152E+02 -.146E+02 -.939E+02   -.155E+02 0.143E+02 0.101E+03   0.285E+00 0.194E+00 -.655E+01   0.868E-02 0.834E-02 0.209E-02
   -.402E+02 -.199E-01 -.471E+02   0.394E+02 0.272E-01 0.511E+02   0.710E+00 -.845E-02 -.350E+01   -.132E-01 0.199E-02 -.162E-02
   -.152E+02 0.147E+02 -.938E+02   0.155E+02 -.145E+02 0.101E+03   -.278E+00 -.189E+00 -.656E+01   -.981E-02 -.845E-02 0.247E-02
   -.157E+02 -.147E+02 -.936E+02   0.161E+02 0.145E+02 0.101E+03   -.327E+00 0.195E+00 -.654E+01   -.878E-02 0.583E-02 0.852E-03
   0.265E+03 0.189E+00 0.124E+03   -.282E+03 -.251E+00 -.136E+03   0.155E+02 0.555E-01 0.107E+02   0.853E-02 -.152E-02 -.930E-02
   0.302E+02 0.372E+02 0.103E+03   -.308E+02 -.366E+02 -.110E+03   0.475E+00 -.498E+00 0.674E+01   0.639E-02 -.234E-02 0.266E-02
   0.305E+02 -.377E+02 0.103E+03   -.310E+02 0.372E+02 -.111E+03   0.484E+00 0.475E+00 0.675E+01   0.585E-02 0.130E-02 0.754E-03
   0.306E-01 0.299E-01 0.778E+02   -.285E-01 -.319E-01 -.816E+02   -.158E-02 0.497E-03 0.338E+01   -.441E-03 0.120E-02 -.300E-02
   0.305E-01 0.287E+02 0.101E+03   -.218E-01 -.298E+02 -.108E+03   -.742E-02 0.958E+00 0.633E+01   -.185E-02 0.662E-02 0.820E-04
   0.166E+00 -.287E+02 0.101E+03   -.182E+00 0.298E+02 -.108E+03   0.155E-01 -.959E+00 0.632E+01   0.654E-03 -.780E-02 -.199E-04
   -.265E+03 -.188E+00 0.124E+03   0.282E+03 0.245E+00 -.136E+03   -.155E+02 -.526E-01 0.107E+02   -.775E-02 0.350E-02 -.911E-02
   -.305E+02 0.377E+02 0.103E+03   0.311E+02 -.371E+02 -.111E+03   -.486E+00 -.476E+00 0.675E+01   -.523E-02 -.238E-02 0.108E-02
   -.302E+02 -.372E+02 0.103E+03   0.307E+02 0.366E+02 -.111E+03   -.466E+00 0.498E+00 0.675E+01   -.554E-02 0.815E-03 0.324E-02
   0.306E+02 -.363E+02 0.145E+03   -.302E+02 0.363E+02 -.153E+03   -.370E+00 -.198E-01 0.628E+01   0.813E-03 0.849E-02 -.543E-02
   0.309E+02 0.360E+02 0.145E+03   -.305E+02 -.360E+02 -.152E+03   -.337E+00 -.289E-03 0.622E+01   0.970E-03 -.661E-02 -.274E-02
   0.778E+01 0.226E+00 0.109E+03   -.753E+01 -.245E+00 -.116E+03   -.239E+00 0.161E-01 0.622E+01   0.128E-01 -.144E-02 0.399E-02
   0.134E-01 -.803E+01 0.112E+03   -.963E-02 0.792E+01 -.119E+03   -.481E-02 0.931E-01 0.640E+01   0.832E-04 0.864E-02 -.500E-02
   0.867E-01 0.784E+01 0.112E+03   -.878E-01 -.771E+01 -.119E+03   0.281E-02 -.110E+00 0.640E+01   -.111E-02 -.703E-02 -.496E-02
   0.894E-01 -.295E+00 0.106E+03   -.798E-01 0.320E+00 -.113E+03   -.736E-02 -.214E-01 0.624E+01   -.111E-02 -.572E-03 0.676E-03
   -.309E+02 -.359E+02 0.145E+03   0.305E+02 0.359E+02 -.152E+03   0.338E+00 0.997E-02 0.621E+01   -.367E-03 0.710E-02 -.263E-02
   -.307E+02 0.364E+02 0.145E+03   0.303E+02 -.364E+02 -.152E+03   0.369E+00 0.253E-01 0.628E+01   -.110E-03 -.785E-02 -.574E-02
   -.785E+01 -.161E+00 0.109E+03   0.759E+01 0.175E+00 -.116E+03   0.242E+00 -.943E-02 0.623E+01   -.128E-01 -.186E-02 0.426E-02
   0.224E+02 -.486E+00 -.112E+03   -.225E+02 0.531E+00 0.122E+03   0.107E+00 -.369E-01 -.868E+01   0.403E-02 0.528E-03 0.600E-02
   0.758E+01 0.117E+02 -.839E+02   -.744E+01 -.109E+02 0.904E+02   -.125E+00 -.766E+00 -.565E+01   0.111E-01 -.730E-02 -.946E-03
   0.744E+01 -.124E+02 -.838E+02   -.729E+01 0.116E+02 0.903E+02   -.146E+00 0.680E+00 -.565E+01   0.110E-01 0.615E-02 0.837E-03
   -.379E-02 0.244E+00 -.110E+03   0.827E-02 -.273E+00 0.119E+03   -.371E-02 0.253E-01 -.771E+01   -.775E-03 0.124E-02 0.172E-02
   0.272E+00 0.629E+01 -.930E+02   -.290E+00 -.594E+01 0.100E+03   0.174E-01 -.312E+00 -.611E+01   -.139E-02 -.410E-02 -.318E-02
   0.122E+00 -.563E+01 -.932E+02   -.123E+00 0.520E+01 0.100E+03   0.136E-02 0.381E+00 -.612E+01   -.571E-03 0.428E-02 -.342E-02
   -.224E+02 0.237E+00 -.112E+03   0.225E+02 -.261E+00 0.122E+03   -.102E+00 0.209E-01 -.868E+01   -.264E-02 0.673E-03 0.529E-02
   -.743E+01 0.123E+02 -.839E+02   0.726E+01 -.115E+02 0.904E+02   0.161E+00 -.696E+00 -.566E+01   -.103E-01 -.703E-02 0.798E-03
   -.749E+01 -.119E+02 -.838E+02   0.734E+01 0.110E+02 0.903E+02   0.140E+00 0.749E+00 -.564E+01   -.105E-01 0.510E-02 -.133E-02
   0.438E+02 -.400E+02 -.136E+03   -.451E+02 0.397E+02 0.143E+03   0.119E+01 0.223E+00 -.625E+01   0.721E-02 0.114E-01 0.382E-02
   0.419E+02 0.394E+02 -.137E+03   -.431E+02 -.391E+02 0.144E+03   0.991E+00 -.251E+00 -.635E+01   0.424E-02 -.866E-02 0.200E-02
   0.860E+01 0.446E+00 -.109E+03   -.925E+01 -.475E+00 0.117E+03   0.568E+00 0.271E-01 -.650E+01   0.475E-02 -.203E-02 0.479E-02
   0.148E+01 -.761E+01 -.118E+03   -.165E+01 0.718E+01 0.127E+03   0.149E+00 0.389E+00 -.707E+01   0.860E-03 -.328E-02 -.920E-02
   -.114E+01 0.760E+01 -.118E+03   0.128E+01 -.716E+01 0.127E+03   -.128E+00 -.391E+00 -.707E+01   -.168E-02 0.441E-02 -.935E-02
   0.641E+00 -.734E-01 -.108E+03   -.691E+00 0.764E-01 0.115E+03   0.424E-01 -.251E-02 -.658E+01   -.118E-02 -.562E-03 0.354E-02
   -.417E+02 -.394E+02 -.137E+03   0.429E+02 0.391E+02 0.144E+03   -.967E+00 0.252E+00 -.635E+01   -.366E-02 0.888E-02 0.147E-02
   -.436E+02 0.400E+02 -.136E+03   0.450E+02 -.397E+02 0.143E+03   -.116E+01 -.219E+00 -.626E+01   -.495E-02 -.106E-01 0.411E-02
   -.837E+01 -.466E+00 -.109E+03   0.899E+01 0.497E+00 0.116E+03   -.535E+00 -.262E-01 -.647E+01   -.480E-02 -.869E-03 0.424E-02
   0.517E+00 -.417E+02 0.609E+02   -.581E+00 0.432E+02 -.646E+02   0.542E-01 -.132E+01 0.321E+01   0.586E-03 0.567E-02 0.627E-02
   -.737E+00 0.418E+02 0.610E+02   0.814E+00 -.433E+02 -.647E+02   -.628E-01 0.132E+01 0.322E+01   0.120E-02 -.488E-02 0.671E-02
   -.409E+00 0.275E-01 0.102E+03   0.446E+00 -.291E-01 -.109E+03   -.296E-01 0.241E-02 0.618E+01   0.263E-03 -.128E-02 0.434E-02
   0.222E+02 -.203E+02 0.106E+03   -.230E+02 0.211E+02 -.114E+03   0.748E+00 -.671E+00 0.726E+01   0.784E-02 0.536E-02 -.320E-02
   0.219E+02 0.202E+02 0.106E+03   -.227E+02 -.210E+02 -.114E+03   0.689E+00 0.664E+00 0.728E+01   0.710E-02 -.195E-02 -.987E-03
   0.818E+01 -.825E-01 0.102E+03   -.841E+01 0.924E-01 -.110E+03   0.193E+00 -.808E-02 0.648E+01   0.812E-02 -.138E-02 0.126E-02
   -.219E+02 -.203E+02 0.106E+03   0.226E+02 0.211E+02 -.114E+03   -.692E+00 -.668E+00 0.729E+01   -.800E-02 0.258E-02 -.986E-03
   -.222E+02 0.204E+02 0.106E+03   0.231E+02 -.212E+02 -.114E+03   -.749E+00 0.670E+00 0.727E+01   -.745E-02 -.382E-02 -.282E-02
   -.905E+01 -.102E+00 0.102E+03   0.940E+01 0.108E+00 -.109E+03   -.296E+00 -.477E-02 0.643E+01   -.105E-01 -.394E-03 0.101E-02
 -----------------------------------------------------------------------------------------------
   -.126E-01 -.871E-02 0.143E+02   -.192E-12 0.131E-12 0.426E-13   0.212E-02 -.591E-02 -.253E+01   -.117E-02 -.164E-02 0.321E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00062      5.63989      2.38546        -0.002196     -0.008845     -0.002585
     -0.00063      9.45524      2.38546         0.000553      0.006497     -0.003500
      3.82533      1.88725      2.35040         0.000508     -0.002579     -0.007804
      3.77166      5.66707      2.39952         0.000221     -0.007433      0.002985
      3.77081      9.42874      2.39993         0.002186      0.001755      0.002667
      7.49599      1.88703      2.35053         0.000458     -0.006185     -0.010786
      7.55067      5.66651      2.40000        -0.003619     -0.003377      0.002204
      7.54921      9.42865      2.39959         0.005854      0.007440      0.000325
     -0.00324     -0.08043      0.11204         0.003787     -0.010895      0.005273
      0.00248      3.85446      0.11158         0.000819      0.009796      0.006563
     -0.00011      7.54768     -0.01183        -0.001205      0.000401     -0.016620
      3.75400     -0.01071     -0.01691        -0.000500      0.009032     -0.008913
      3.76333      3.78173     -0.01708         0.002608     -0.006401     -0.007857
      3.77348      7.54703     -0.00471         0.002029      0.000315     -0.001232
      7.55731     -0.00764     -0.01727        -0.003912      0.008108     -0.004216
      7.56646      3.78466     -0.01709        -0.002059     -0.012727     -0.012224
      7.54823      7.54841     -0.00384         0.001924     -0.000332     -0.003394
      1.85225     -0.03101      7.20030        -0.016925      0.007999      0.009481
      1.85759      3.80727      7.20255        -0.016738     -0.010299      0.005037
      1.88429      7.54901      7.18082         0.000688      0.003460      0.000444
      5.65782     -0.01636      7.20398        -0.002921     -0.010454      0.022377
      5.66294      3.78866      7.20387         0.010884      0.013081      0.020878
      5.66312      7.54619      7.18791        -0.000069      0.005996     -0.002454
      9.46388     -0.03295      7.20263         0.010156      0.005207      0.004722
      9.46894      3.80518      7.20040         0.005177     -0.005187      0.003970
      9.43881      7.54683      7.18024        -0.003835     -0.000223      0.002150
      1.97901      1.88779      4.86853         0.009728      0.005722      0.014535
      1.88596      5.66202      4.77577        -0.017249      0.008636      0.000536
      1.88578      9.43365      4.77528        -0.015621     -0.010146      0.009195
      5.66071      1.88672      4.84425        -0.001262      0.001346     -0.002810
      5.66051      5.66010      4.79261         0.003232      0.003657      0.003013
      5.66090      9.43490      4.79283        -0.004887     -0.003213      0.010436
      9.34234      1.88593      4.86835        -0.008068     -0.003826      0.018943
      9.43560      5.66155      4.77535         0.016465      0.008499      0.006277
      9.43534      9.43346      4.77524         0.018124     -0.006216      0.007897
      0.00006      1.88701      0.14445         0.000272      0.000972     -0.013862
     -0.00162      5.71126      0.36922         0.002194     -0.008967     -0.005343
      0.00183      9.38415      0.36925        -0.001187      0.006828     -0.004287
      3.80959      1.88680      0.39347        -0.002740      0.000071      0.000677
      3.79793      5.66139      0.42459         0.000889      0.004323     -0.000956
      3.79547      9.43381      0.42392         0.000995     -0.007017      0.000791
      7.51155      1.88715      0.39367         0.002193      0.001957      0.000283
      7.52610      5.66138      0.42401        -0.000611      0.006679      0.001255
      7.52357      9.43421      0.42464        -0.001147     -0.006854      0.000298
     -0.00509     -0.07135      1.90616         0.003336     -0.009455      0.009289
      0.00446      3.84526      1.90599        -0.003059      0.009469      0.005844
     -0.00013      7.54763      1.95185         0.000254      0.000978      0.016500
      3.68722      0.01693      1.99489        -0.000184     -0.005031      0.000326
      3.68820      3.75681      1.99500         0.003473      0.003452      0.000026
      3.77992      7.54802      1.99007         0.001848     -0.001480     -0.004925
      7.63304      0.01721      1.99518        -0.004873     -0.003555      0.001496
      7.63394      3.75701      1.99507        -0.000021      0.005871     -0.000070
      7.54164      7.54741      1.98993        -0.001554      0.000847     -0.003900
      0.00006      1.88696      4.64578        -0.000403      0.000029      0.022661
      0.00014      5.64993      4.38559         0.005050     -0.002547     -0.011409
     -0.00010      9.44533      4.38558        -0.005656      0.002976     -0.012444
      3.79841      1.88688      4.37185         0.003834     -0.000147      0.002779
      3.78279      5.67291      4.37630         0.008078      0.000524      0.001687
      3.78214      9.42259      4.37595         0.009618     -0.002501      0.001246
      7.52283      1.88690      4.37188        -0.003911     -0.000288      0.002576
      7.53946      5.67227      4.37583        -0.009829      0.002217      0.001809
      7.53847      9.42262      4.37626        -0.005883     -0.000773      0.000439
      1.86909      1.88556      2.79180        -0.002357      0.000022     -0.003272
      1.89447      5.67997      2.81458        -0.006752      0.001180     -0.005834
      1.89348      9.41695      2.81443        -0.007855      0.000573     -0.009419
      5.66061      1.88700      2.79555        -0.000158     -0.000239      0.012499
      5.66106      5.61425      2.80005        -0.001902     -0.002865     -0.001426
      5.66024      9.48107      2.80002         0.002441      0.002658     -0.002632
      9.45228      1.88835      2.79176         0.001877      0.000134     -0.002911
      9.42794      5.67834      2.81432         0.008235      0.000329     -0.008855
      9.42684      9.41541      2.81445         0.007457     -0.001492     -0.004832
      1.93370     -0.00583      5.19084         0.000035      0.001787     -0.002920
      1.93433      3.77992      5.19019         0.003854      0.004178     -0.001787
      1.89719      7.54816      5.20392        -0.008671     -0.002278      0.000541
      5.66001     -0.00204      5.21390        -0.001572      0.005663     -0.000279
      5.66120      3.77535      5.21375         0.000876     -0.005237      0.002082
      5.66172      7.54716      5.20396        -0.000177      0.000102     -0.000237
      9.38705     -0.00589      5.19008        -0.003245     -0.004993     -0.004763
      9.38769      3.77953      5.19065         0.000478      0.000163     -0.001595
      9.42450      7.54738      5.20365         0.008382      0.001276      0.000432
      1.89376      1.88735      6.77164         0.002141      0.003784     -0.003549
      1.88163      5.66123      6.77495         0.002867     -0.003608     -0.002350
      1.88045      9.43483      6.77543         0.000609     -0.001859     -0.005234
      5.66060      1.88661      6.77987        -0.000522      0.001174     -0.002398
      5.66153      5.66003      6.77823         0.000061     -0.007965     -0.000920
      5.66054      9.43439      6.77823        -0.000210      0.007961     -0.002757
      9.42743      1.88640      6.77167        -0.001651      0.001376     -0.005521
      9.44084      5.66051      6.77512         0.000502      0.001250     -0.004437
      9.43970      9.43449      6.77474        -0.002356     -0.001592     -0.003335
      1.88598     -0.05354      9.16315        -0.001170      0.000605     -0.003823
      1.88935      3.82876      9.16214        -0.000843      0.000157     -0.000715
      1.90073      7.54657      9.15588         0.008168      0.000117     -0.002907
      5.65883     -0.02727      9.17729         0.000202      0.010169     -0.000518
      5.66228      3.80090      9.17719        -0.004339     -0.009771     -0.000453
      5.66172      7.54733      9.16172        -0.003252     -0.000317      0.007865
      9.43180     -0.05468      9.16220         0.002764      0.000080      0.000071
      9.43493      3.82746      9.16300         0.006098     -0.000295     -0.002871
      9.42101      7.54891      9.15569        -0.005281     -0.000212     -0.001234
     -0.00122      0.02711      7.55455        -0.000761     -0.006819      0.000020
      0.00087      3.74679      7.55449         0.005914      0.007477      0.000818
      0.00007      7.54769      7.57203         0.003379     -0.000127      0.000297
      3.77143      0.01279      7.60536         0.007360     -0.002524     -0.002606
      3.77486      3.76070      7.60539         0.006064      0.002258     -0.005041
      3.77738      7.54771      7.59466        -0.000796     -0.000671     -0.001216
      7.54632      0.01310      7.60556        -0.008269     -0.001910     -0.005407
      7.54965      3.76075      7.60545        -0.009079      0.002934     -0.004106
      7.54557      7.54722      7.59423        -0.003856      0.000177     -0.000766
 -----------------------------------------------------------------------------------
    total drift:                                0.002474     -0.005536     -0.207435


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02002624 eV

  energy  without entropy=    -1173.02002624  energy(sigma->0) =    -1173.02002624
 
 d Force = 0.4680186E-03[-0.689E-04, 0.100E-02]  d Energy = 0.4387923E-03 0.292E-04
 d Force =-0.1572416E+01[-0.158E+01,-0.157E+01]  d Ewald  =-0.1572429E+01 0.131E-04


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


    POTLOK:  cpu time    2.7944: real time    2.8020


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000439  1 .order   -0.000468   -0.001005    0.000069
  (g-gl).g = 0.514E-03      g.g   = 0.503E-03  gl.gl    = 0.748E-03
 g(Force)  = 0.503E-03   g(Stress)= 0.000E+00 ortho     = 0.122E-04
 gamma     =   0.68794
 trial     =   1.96437
 opt step  =   1.83837  (harmonic =   1.83837) maximal distance =0.00432889
 next E    = -1173.020058   (d E  =  -0.00047)


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


    WAVPRE:  cpu time    0.0374: real time    0.0564
    FEWALD:  cpu time    0.0031: real time    0.0037

 real space projection operators:
  total allocation   :      26260.73 KBytes
  max/ min on nodes  :       2195.92       2175.98

    ORTHCH:  cpu time    0.3357: real time    0.3414
     LOOP+:  cpu time  442.7801: real time  449.3963


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


    POTLOK:  cpu time    0.3193: real time    0.3425
    SETDIJ:  cpu time    2.4158: real time    2.4533
     EDDAV:  cpu time   60.4341: real time   61.3850
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1250: real time    0.1253
    MIXING:  cpu time    0.0020: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   63.2972: real time   64.3092

 eigenvalue-minimisations  :  2592
 total energy-change (2. order) : 0.4866497E-04  (-0.1763798E-03)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9574216 magnetization       0.8748722

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.62687619
  -Hartree energ DENC   =    -26137.87327230
  -exchange      EXHF   =      2657.72656393
  -V(xc)+E(xc)   XCENC  =      3212.53308344
  PAW double counting   =    103452.05352716  -102500.00173104
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.64840452
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01998662 eV

  energy without entropy =    -1173.01998662  energy(sigma->0) =    -1173.01998662
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3252: real time    0.3265
    SETDIJ:  cpu time    2.4380: real time    2.4436
     EDDAV:  cpu time   61.1033: real time   61.8996
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1245
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   63.9930: real time   64.7966

 eigenvalue-minimisations  :  2472
 total energy-change (2. order) :-0.3870008E-04  (-0.1816173E-04)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9573871 magnetization       0.8748837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.62687619
  -Hartree energ DENC   =    -26137.87555603
  -exchange      EXHF   =      2657.72637137
  -V(xc)+E(xc)   XCENC  =      3212.53307582
  PAW double counting   =    103452.04722731  -102499.99510438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.64628610
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02002532 eV

  energy without entropy =    -1173.02002532  energy(sigma->0) =    -1173.02002532
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     35(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3202: real time    0.3216
    SETDIJ:  cpu time    2.4382: real time    2.4472
     EDDAV:  cpu time   59.2520: real time   59.8517
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   62.0113: real time   62.6214

 eigenvalue-minimisations  :  1720
 total energy-change (2. order) :-0.3184876E-05  (-0.1720772E-05)
 number of electron     851.9999766 magnetization       3.9999991
 augmentation part      163.9573871 magnetization       0.8748837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57840.62687619
  -Hartree energ DENC   =    -26137.87533569
  -exchange      EXHF   =      2657.72672095
  -V(xc)+E(xc)   XCENC  =      3212.53313271
  PAW double counting   =    103452.03192615  -102499.97960409
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.64711522
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02002850 eV

  energy without entropy =    -1173.02002850  energy(sigma->0) =    -1173.02002850
  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 -72.2302       2 -72.2307       3 -72.4455       4 -72.5282       5 -72.5290
       6 -72.4448       7 -72.5288       8 -72.5282       9 -72.0749      10 -72.0764
      11 -72.2641      12 -72.5178      13 -72.5191      14 -72.5221      15 -72.5170
      16 -72.5173      17 -72.5211      18 -72.4958      19 -72.4973      20 -72.5048
      21 -72.5182      22 -72.5195      23 -72.5018      24 -72.4948      25 -72.4956
      26 -72.5035      27 -72.5524      28 -72.5071      29 -72.5065      30 -72.5580
      31 -72.5191      32 -72.5189      33 -72.5519      34 -72.5064      35 -72.5067
      36 -65.0328      37 -64.1830      38 -64.1826      39 -64.2511      40 -64.2078
      41 -64.2118      42 -64.2503      43 -64.2115      44 -64.2069      45 -63.8941
      46 -63.8938      47 -63.8000      48 -64.2617      49 -64.2616      50 -64.2196
      51 -64.2595      52 -64.2617      53 -64.2211      54 -65.2041      55 -64.1460
      56 -64.1462      57 -64.3567      58 -64.1841      59 -64.1841      60 -64.3571
      61 -64.1843      62 -64.1843      63 -65.1011      64 -64.1932      65 -64.1952
      66 -64.3588      67 -64.1898      68 -64.1910      69 -65.1012      70 -64.1946
      71 -64.1928      72 -64.1830      73 -64.1817      74 -64.1662      75 -64.2058
      76 -64.2059      77 -64.1838      78 -64.1807      79 -64.1820      80 -64.1664
      81 -64.3701      82 -64.2338      83 -64.2334      84 -64.2736      85 -64.2321
      86 -64.2278      87 -64.3686      88 -64.2336      89 -64.2316      90 -64.1665
      91 -64.1611      92 -64.1578      93 -64.1488      94 -64.1500      95 -64.1734
      96 -64.1590      97 -64.1665      98 -64.1558      99 -64.1013     100 -64.1022
     101 -64.1392     102 -64.1781     103 -64.1816     104 -64.1683     105 -64.1785
     106 -64.1775     107 -64.1739
 
 
 
 E-fermi :   2.3963     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3963491690

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5285      1.00000
      2     -58.5083      1.00000
      3     -58.5040      1.00000
      4     -58.5032      1.00000
      5     -58.5025      1.00000
      6     -58.5001      1.00000
      7     -58.4938      1.00000
      8     -58.4908      1.00000
      9     -58.4876      1.00000
     10     -58.4838      1.00000
     11     -58.4821      1.00000
     12     -58.4813      1.00000
     13     -58.4790      1.00000
     14     -58.4766      1.00000
     15     -58.4762      1.00000
     16     -58.4750      1.00000
     17     -58.4742      1.00000
     18     -58.4680      1.00000
     19     -58.4669      1.00000
     20     -58.4669      1.00000
     21     -58.4640      1.00000
     22     -58.4584      1.00000
     23     -58.4557      1.00000
     24     -58.4533      1.00000
     25     -58.4510      1.00000
     26     -58.4495      1.00000
     27     -58.4484      1.00000
     28     -58.4473      1.00000
     29     -58.4011      1.00000
     30     -58.3998      1.00000
     31     -58.2487      1.00000
     32     -58.2084      1.00000
     33     -58.2064      1.00000
     34     -58.0596      1.00000
     35     -58.0582      1.00000
     36     -33.3326      1.00000
     37     -33.3254      1.00000
     38     -33.3251      1.00000
     39     -33.3188      1.00000
     40     -33.3129      1.00000
     41     -33.3063      1.00000
     42     -33.2889      1.00000
     43     -33.2883      1.00000
     44     -33.2843      1.00000
     45     -33.2659      1.00000
     46     -33.2616      1.00000
     47     -33.2569      1.00000
     48     -33.2534      1.00000
     49     -33.2413      1.00000
     50     -33.2407      1.00000
     51     -33.2386      1.00000
     52     -33.2326      1.00000
     53     -33.2278      1.00000
     54     -33.2117      1.00000
     55     -33.2099      1.00000
     56     -33.2067      1.00000
     57     -33.1954      1.00000
     58     -33.1915      1.00000
     59     -33.1911      1.00000
     60     -33.1809      1.00000
     61     -33.1782      1.00000
     62     -33.1725      1.00000
     63     -33.1449      1.00000
     64     -33.1423      1.00000
     65     -33.1346      1.00000
     66     -33.1314      1.00000
     67     -33.1308      1.00000
     68     -33.1258      1.00000
     69     -33.1197      1.00000
     70     -33.1193      1.00000
     71     -33.1138      1.00000
     72     -33.1083      1.00000
     73     -33.1081      1.00000
     74     -33.1046      1.00000
     75     -33.1043      1.00000
     76     -33.1030      1.00000
     77     -33.1013      1.00000
     78     -33.0937      1.00000
     79     -33.0914      1.00000
     80     -33.0902      1.00000
     81     -33.0898      1.00000
     82     -33.0863      1.00000
     83     -33.0831      1.00000
     84     -33.0815      1.00000
     85     -33.0809      1.00000
     86     -33.0715      1.00000
     87     -33.0714      1.00000
     88     -33.0704      1.00000
     89     -33.0522      1.00000
     90     -33.0497      1.00000
     91     -33.0461      1.00000
     92     -33.0436      1.00000
     93     -33.0398      1.00000
     94     -33.0387      1.00000
     95     -33.0346      1.00000
     96     -33.0267      1.00000
     97     -33.0190      1.00000
     98     -33.0185      1.00000
     99     -33.0128      1.00000
    100     -33.0049      1.00000
    101     -32.9996      1.00000
    102     -32.9994      1.00000
    103     -32.9924      1.00000
    104     -32.9863      1.00000
    105     -32.9856      1.00000
    106     -32.9800      1.00000
    107     -32.9758      1.00000
    108     -32.9740      1.00000
    109     -32.9732      1.00000
    110     -32.9715      1.00000
    111     -32.9695      1.00000
    112     -32.9642      1.00000
    113     -32.9603      1.00000
    114     -32.9524      1.00000
    115     -32.9519      1.00000
    116     -32.9513      1.00000
    117     -32.9509      1.00000
    118     -32.9488      1.00000
    119     -32.9372      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9236      1.00000
    123     -32.9183      1.00000
    124     -32.9134      1.00000
    125     -32.9117      1.00000
    126     -32.9043      1.00000
    127     -32.9003      1.00000
    128     -32.8965      1.00000
    129     -32.8931      1.00000
    130     -32.8323      1.00000
    131     -32.8133      1.00000
    132     -32.8000      1.00000
    133     -32.7508      1.00000
    134     -32.7420      1.00000
    135     -32.6913      1.00000
    136     -32.6825      1.00000
    137     -32.6317      1.00000
    138     -32.6292      1.00000
    139     -32.6281      1.00000
    140     -32.6179      1.00000
    141     -17.4141      1.00000
    142     -17.1339      1.00000
    143     -17.0698      1.00000
    144     -17.0122      1.00000
    145     -16.8812      1.00000
    146     -16.8135      1.00000
    147     -16.7555      1.00000
    148     -16.7525      1.00000
    149     -16.6744      1.00000
    150     -16.6196      1.00000
    151     -16.6163      1.00000
    152     -16.5808      1.00000
    153     -16.5519      1.00000
    154     -16.4055      1.00000
    155     -16.3221      1.00000
    156     -16.3207      1.00000
    157     -16.2591      1.00000
    158     -16.2566      1.00000
    159     -16.1066      1.00000
    160     -16.0875      1.00000
    161     -16.0344      1.00000
    162     -16.0138      1.00000
    163     -16.0091      1.00000
    164     -15.9975      1.00000
    165     -15.9869      1.00000
    166     -15.9843      1.00000
    167     -15.9787      1.00000
    168     -15.9659      1.00000
    169     -15.9548      1.00000
    170     -15.9411      1.00000
    171     -15.9277      1.00000
    172     -15.9140      1.00000
    173     -15.9106      1.00000
    174     -15.9036      1.00000
    175     -15.8956      1.00000
    176     -15.8924      1.00000
    177     -15.8867      1.00000
    178     -15.8644      1.00000
    179     -15.8557      1.00000
    180     -15.8355      1.00000
    181     -15.8106      1.00000
    182     -15.7623      1.00000
    183     -15.7540      1.00000
    184     -15.7287      1.00000
    185     -15.6961      1.00000
    186     -15.6928      1.00000
    187     -15.6829      1.00000
    188     -15.6652      1.00000
    189     -15.6393      1.00000
    190     -15.6329      1.00000
    191     -15.6313      1.00000
    192     -15.6055      1.00000
    193     -15.5990      1.00000
    194     -15.5951      1.00000
    195     -15.5700      1.00000
    196     -15.5687      1.00000
    197     -15.5520      1.00000
    198     -15.5496      1.00000
    199     -15.5490      1.00000
    200     -15.5372      1.00000
    201     -15.5273      1.00000
    202     -15.5041      1.00000
    203     -15.4973      1.00000
    204     -15.4944      1.00000
    205     -15.4852      1.00000
    206     -15.4327      1.00000
    207     -15.4112      1.00000
    208     -15.4029      1.00000
    209     -15.3919      1.00000
    210     -15.3809      1.00000
    211     -15.1421      1.00000
    212     -15.0427      1.00000
    213      -3.0778      1.00000
    214      -3.0624      1.00000
    215      -3.0494      1.00000
    216      -3.0374      1.00000
    217      -3.0294      1.00000
    218      -3.0203      1.00000
    219      -2.9963      1.00000
    220      -2.9955      1.00000
    221      -2.9816      1.00000
    222      -2.9686      1.00000
    223      -2.9603      1.00000
    224      -2.9514      1.00000
    225      -2.9427      1.00000
    226      -2.9317      1.00000
    227      -2.9285      1.00000
    228      -2.9205      1.00000
    229      -2.8810      1.00000
    230      -2.8548      1.00000
    231      -2.8401      1.00000
    232      -2.8343      1.00000
    233      -2.7338      1.00000
    234      -2.7116      1.00000
    235      -2.6409      1.00000
    236      -2.6051      1.00000
    237      -2.5378      1.00000
    238      -2.4905      1.00000
    239      -2.4455      1.00000
    240      -2.4048      1.00000
    241      -2.3690      1.00000
    242      -2.3023      1.00000
    243      -2.2638      1.00000
    244      -2.2532      1.00000
    245      -2.2062      1.00000
    246      -2.0987      1.00000
    247      -2.0744      1.00000
    248      -2.0539      1.00000
    249      -2.0327      1.00000
    250      -2.0295      1.00000
    251      -1.9952      1.00000
    252      -1.9681      1.00000
    253      -1.9591      1.00000
    254      -1.9510      1.00000
    255      -1.9451      1.00000
    256      -1.9342      1.00000
    257      -1.9328      1.00000
    258      -1.9222      1.00000
    259      -1.9111      1.00000
    260      -1.9074      1.00000
    261      -1.8918      1.00000
    262      -1.8835      1.00000
    263      -1.8785      1.00000
    264      -1.8740      1.00000
    265      -1.8467      1.00000
    266      -1.8315      1.00000
    267      -1.8108      1.00000
    268      -1.8103      1.00000
    269      -1.8063      1.00000
    270      -1.7564      1.00000
    271      -1.7297      1.00000
    272      -1.6851      1.00000
    273      -1.6610      1.00000
    274      -1.6605      1.00000
    275      -1.6190      1.00000
    276      -1.5256      1.00000
    277      -1.5187      1.00000
    278      -1.4870      1.00000
    279      -1.4816      1.00000
    280      -1.4689      1.00000
    281      -1.4678      1.00000
    282      -1.4266      1.00000
    283      -1.4177      1.00000
    284      -1.3986      1.00000
    285      -1.3628      1.00000
    286      -1.3545      1.00000
    287      -1.3189      1.00000
    288      -1.3135      1.00000
    289      -1.2950      1.00000
    290      -1.2829      1.00000
    291      -1.2798      1.00000
    292      -1.2565      1.00000
    293      -1.2372      1.00000
    294      -1.2201      1.00000
    295      -1.2159      1.00000
    296      -1.2147      1.00000
    297      -1.1944      1.00000
    298      -1.1750      1.00000
    299      -1.1734      1.00000
    300      -1.1534      1.00000
    301      -1.1418      1.00000
    302      -1.1304      1.00000
    303      -1.1280      1.00000
    304      -1.1225      1.00000
    305      -1.1197      1.00000
    306      -1.0959      1.00000
    307      -1.0946      1.00000
    308      -1.0913      1.00000
    309      -1.0870      1.00000
    310      -1.0548      1.00000
    311      -1.0538      1.00000
    312      -1.0469      1.00000
    313      -1.0331      1.00000
    314      -1.0302      1.00000
    315      -1.0068      1.00000
    316      -1.0042      1.00000
    317      -0.9980      1.00000
    318      -0.9625      1.00000
    319      -0.9307      1.00000
    320      -0.8626      1.00000
    321      -0.8383      1.00000
    322      -0.8293      1.00000
    323      -0.8285      1.00000
    324      -0.7410      1.00000
    325      -0.7266      1.00000
    326      -0.7245      1.00000
    327      -0.5173      1.00000
    328      -0.5055      1.00000
    329      -0.4854      1.00000
    330      -0.3894      1.00000
    331      -0.2979      1.00000
    332      -0.2531      1.00000
    333      -0.2493      1.00000
    334      -0.2300      1.00000
    335      -0.1838      1.00000
    336      -0.1714      1.00000
    337      -0.1475      1.00000
    338      -0.1461      1.00000
    339      -0.1341      1.00000
    340      -0.1320      1.00000
    341      -0.1297      1.00000
    342      -0.1239      1.00000
    343      -0.1236      1.00000
    344      -0.1077      1.00000
    345      -0.0999      1.00000
    346      -0.0304      1.00000
    347      -0.0019      1.00000
    348       0.0034      1.00000
    349       0.0437      1.00000
    350       0.1103      1.00000
    351       0.2110      1.00000
    352       0.3106      1.00000
    353       0.3284      1.00000
    354       0.3668      1.00000
    355       0.3746      1.00000
    356       0.3890      1.00000
    357       0.4145      1.00000
    358       0.4166      1.00000
    359       0.4494      1.00000
    360       0.4530      1.00000
    361       0.4545      1.00000
    362       0.4656      1.00000
    363       0.4852      1.00000
    364       0.5128      1.00000
    365       0.5303      1.00000
    366       0.5368      1.00000
    367       0.5482      1.00000
    368       0.5669      1.00000
    369       0.6041      1.00000
    370       0.6410      1.00000
    371       0.6509      1.00000
    372       0.6819      1.00000
    373       0.6943      1.00000
    374       0.7427      1.00000
    375       0.7484      1.00000
    376       0.7854      1.00000
    377       0.8622      1.00000
    378       0.8661      1.00000
    379       0.9684      1.00000
    380       1.0111      1.00000
    381       1.0698      1.00000
    382       1.0880      1.00000
    383       1.0952      1.00000
    384       1.1089      1.00000
    385       1.1545      1.00000
    386       1.1723      1.00000
    387       1.1781      1.00000
    388       1.2172      1.00000
    389       1.2416      1.00000
    390       1.2520      1.00000
    391       1.2580      1.00000
    392       1.2594      1.00000
    393       1.2698      1.00000
    394       1.2783      1.00000
    395       1.2840      1.00000
    396       1.3053      1.00000
    397       1.3078      1.00000
    398       1.3252      1.00000
    399       1.3474      1.00000
    400       1.3693      1.00000
    401       1.3757      1.00000
    402       1.3785      1.00000
    403       1.4060      1.00000
    404       1.4178      1.00000
    405       1.4265      1.00000
    406       1.4439      1.00000
    407       1.4539      1.00000
    408       1.4543      1.00000
    409       1.5003      1.00000
    410       1.5247      1.00000
    411       1.5667      1.00000
    412       1.6367      1.00000
    413       1.6553      1.00000
    414       1.6729      1.00000
    415       1.7564      1.00000
    416       1.8390      1.00000
    417       1.8660      1.00000
    418       1.8678      1.00000
    419       1.8923      1.00000
    420       1.9098      1.00000
    421       1.9134      1.00000
    422       1.9440      1.00000
    423       2.0029      1.00000
    424       2.0108      1.00000
    425       2.0283      1.00000
    426       2.0309      1.00000
    427       2.0398      1.00000
    428       2.0467      1.00000
    429       5.9135      0.00000
    430       6.2812      0.00000
    431       6.3521      0.00000
    432       6.7141      0.00000
    433       6.8165      0.00000
    434       6.8413      0.00000
    435       6.8458      0.00000
    436       6.8889      0.00000
    437       6.9058      0.00000
    438       6.9102      0.00000
    439       6.9131      0.00000
    440       6.9255      0.00000
    441       7.0035      0.00000
    442       7.0063      0.00000
    443       7.0298      0.00000
    444       7.0353      0.00000
    445       7.0371      0.00000
    446       7.0473      0.00000
    447       7.0713      0.00000
    448       7.0903      0.00000
    449       7.1112      0.00000
    450       7.1197      0.00000
    451       7.1211      0.00000
    452       7.1297      0.00000
    453       7.1438      0.00000
    454       7.1575      0.00000
    455       7.1924      0.00000
    456       7.2073      0.00000
    457       7.2082      0.00000
    458       7.2175      0.00000
    459       7.2191      0.00000
    460       7.2577      0.00000
    461       7.2602      0.00000
    462       7.2713      0.00000
    463       7.2929      0.00000
    464       7.3199      0.00000
    465       7.3379      0.00000
    466       7.3427      0.00000
    467       7.3490      0.00000
    468       7.3825      0.00000
    469       7.3865      0.00000
    470       7.4311      0.00000
    471       7.4395      0.00000
    472       7.4400      0.00000
    473       7.4562      0.00000
    474       7.4566      0.00000
    475       7.4607      0.00000
    476       7.4654      0.00000
    477       7.4706      0.00000
    478       7.4812      0.00000
    479       7.4913      0.00000
    480       7.4964      0.00000
    481       7.5167      0.00000
    482       7.5287      0.00000
    483       7.5313      0.00000
    484       7.5377      0.00000
    485       7.5465      0.00000
    486       7.5704      0.00000
    487       7.6177      0.00000
    488       7.6262      0.00000
    489       7.6676      0.00000
    490       7.6795      0.00000
    491       7.7134      0.00000
    492       7.7261      0.00000
    493       7.7657      0.00000
    494       7.7661      0.00000
    495       7.7870      0.00000
    496       7.8055      0.00000
    497       7.8384      0.00000
    498       7.8651      0.00000
    499       7.8765      0.00000
    500       7.9044      0.00000
    501       7.9083      0.00000
    502       7.9466      0.00000
    503       7.9655      0.00000
    504       7.9822      0.00000
    505       7.9858      0.00000
    506       8.0395      0.00000
    507       8.0575      0.00000
    508       8.1538      0.00000
    509       8.1829      0.00000
    510       8.1858      0.00000
    511       8.2421      0.00000
    512       8.2569      0.00000
    513       8.3101      0.00000
    514       8.3485      0.00000
    515       8.3544      0.00000
    516       8.3615      0.00000
    517       8.3934      0.00000
    518       8.3956      0.00000
    519       8.4019      0.00000
    520       8.4077      0.00000
    521       8.4186      0.00000
    522       8.4349      0.00000
    523       8.4693      0.00000
    524       8.4884      0.00000
    525       8.4972      0.00000
    526       8.5249      0.00000
    527       8.5385      0.00000
    528       8.6123      0.00000
    529       8.6375      0.00000
    530       8.6401      0.00000
    531       8.6859      0.00000
    532       8.7361      0.00000
    533       8.7716      0.00000
    534       8.7743      0.00000
    535       8.8387      0.00000
    536       8.9148      0.00000
    537       9.0746      0.00000
    538       9.0850      0.00000
    539       9.0994      0.00000
    540       9.1361      0.00000
    541       9.1405      0.00000
    542       9.2089      0.00000
    543       9.2104      0.00000
    544       9.2522      0.00000
    545       9.2560      0.00000
    546       9.5857      0.00000
    547       9.6385      0.00000
    548       9.6866      0.00000
    549       9.7393      0.00000
    550       9.7441      0.00000
    551       9.7617      0.00000
    552       9.7685      0.00000
    553       9.7996      0.00000
    554       9.8230      0.00000
    555       9.8406      0.00000
    556       9.8423      0.00000
    557       9.8560      0.00000
    558       9.8909      0.00000
    559       9.9436      0.00000
    560       9.9865      0.00000
    561       9.9905      0.00000
    562      10.0307      0.00000
    563      10.0363      0.00000
    564      10.0488      0.00000
    565      10.0609      0.00000
    566      10.0819      0.00000
    567      10.1056      0.00000
    568      10.1484      0.00000
 Fermi energy:         2.3963491690

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5531      1.00000
      2     -58.5523      1.00000
      3     -58.5311      1.00000
      4     -58.5092      1.00000
      5     -58.5037      1.00000
      6     -58.5024      1.00000
      7     -58.4954      1.00000
      8     -58.4922      1.00000
      9     -58.4886      1.00000
     10     -58.4851      1.00000
     11     -58.4845      1.00000
     12     -58.4820      1.00000
     13     -58.4800      1.00000
     14     -58.4782      1.00000
     15     -58.4775      1.00000
     16     -58.4767      1.00000
     17     -58.4753      1.00000
     18     -58.4697      1.00000
     19     -58.4689      1.00000
     20     -58.4686      1.00000
     21     -58.4651      1.00000
     22     -58.4606      1.00000
     23     -58.4583      1.00000
     24     -58.4550      1.00000
     25     -58.4532      1.00000
     26     -58.4519      1.00000
     27     -58.4507      1.00000
     28     -58.4501      1.00000
     29     -58.4411      1.00000
     30     -58.4403      1.00000
     31     -58.2501      1.00000
     32     -58.2062      1.00000
     33     -58.2044      1.00000
     34     -58.0908      1.00000
     35     -58.0894      1.00000
     36     -33.3422      1.00000
     37     -33.3330      1.00000
     38     -33.3277      1.00000
     39     -33.3270      1.00000
     40     -33.3180      1.00000
     41     -33.3161      1.00000
     42     -33.3133      1.00000
     43     -33.2931      1.00000
     44     -33.2874      1.00000
     45     -33.2699      1.00000
     46     -33.2670      1.00000
     47     -33.2646      1.00000
     48     -33.2643      1.00000
     49     -33.2489      1.00000
     50     -33.2476      1.00000
     51     -33.2441      1.00000
     52     -33.2395      1.00000
     53     -33.2389      1.00000
     54     -33.2199      1.00000
     55     -33.2193      1.00000
     56     -33.2096      1.00000
     57     -33.2034      1.00000
     58     -33.2003      1.00000
     59     -33.1978      1.00000
     60     -33.1890      1.00000
     61     -33.1822      1.00000
     62     -33.1786      1.00000
     63     -33.1671      1.00000
     64     -33.1472      1.00000
     65     -33.1415      1.00000
     66     -33.1392      1.00000
     67     -33.1371      1.00000
     68     -33.1322      1.00000
     69     -33.1309      1.00000
     70     -33.1268      1.00000
     71     -33.1194      1.00000
     72     -33.1161      1.00000
     73     -33.1146      1.00000
     74     -33.1107      1.00000
     75     -33.1105      1.00000
     76     -33.1098      1.00000
     77     -33.1079      1.00000
     78     -33.1050      1.00000
     79     -33.0973      1.00000
     80     -33.0965      1.00000
     81     -33.0962      1.00000
     82     -33.0934      1.00000
     83     -33.0924      1.00000
     84     -33.0919      1.00000
     85     -33.0877      1.00000
     86     -33.0859      1.00000
     87     -33.0790      1.00000
     88     -33.0775      1.00000
     89     -33.0596      1.00000
     90     -33.0553      1.00000
     91     -33.0535      1.00000
     92     -33.0497      1.00000
     93     -33.0486      1.00000
     94     -33.0411      1.00000
     95     -33.0407      1.00000
     96     -33.0376      1.00000
     97     -33.0347      1.00000
     98     -33.0262      1.00000
     99     -33.0241      1.00000
    100     -33.0190      1.00000
    101     -33.0083      1.00000
    102     -33.0050      1.00000
    103     -32.9964      1.00000
    104     -32.9950      1.00000
    105     -32.9920      1.00000
    106     -32.9916      1.00000
    107     -32.9886      1.00000
    108     -32.9817      1.00000
    109     -32.9799      1.00000
    110     -32.9766      1.00000
    111     -32.9751      1.00000
    112     -32.9706      1.00000
    113     -32.9649      1.00000
    114     -32.9631      1.00000
    115     -32.9590      1.00000
    116     -32.9579      1.00000
    117     -32.9577      1.00000
    118     -32.9573      1.00000
    119     -32.9473      1.00000
    120     -32.9407      1.00000
    121     -32.9358      1.00000
    122     -32.9282      1.00000
    123     -32.9187      1.00000
    124     -32.9165      1.00000
    125     -32.9159      1.00000
    126     -32.9135      1.00000
    127     -32.9074      1.00000
    128     -32.9070      1.00000
    129     -32.9004      1.00000
    130     -32.8325      1.00000
    131     -32.8125      1.00000
    132     -32.8002      1.00000
    133     -32.7650      1.00000
    134     -32.7558      1.00000
    135     -32.7174      1.00000
    136     -32.6996      1.00000
    137     -32.6561      1.00000
    138     -32.6535      1.00000
    139     -32.6436      1.00000
    140     -32.6331      1.00000
    141     -17.2058      1.00000
    142     -16.8384      1.00000
    143     -16.8259      1.00000
    144     -16.8034      1.00000
    145     -16.7474      1.00000
    146     -16.6200      1.00000
    147     -16.5897      1.00000
    148     -16.5853      1.00000
    149     -16.5444      1.00000
    150     -16.5261      1.00000
    151     -16.4530      1.00000
    152     -16.3063      1.00000
    153     -16.3048      1.00000
    154     -16.2466      1.00000
    155     -16.1759      1.00000
    156     -16.0957      1.00000
    157     -16.0062      1.00000
    158     -16.0032      1.00000
    159     -15.9945      1.00000
    160     -15.9765      1.00000
    161     -15.9761      1.00000
    162     -15.9639      1.00000
    163     -15.9606      1.00000
    164     -15.9587      1.00000
    165     -15.9448      1.00000
    166     -15.9295      1.00000
    167     -15.9252      1.00000
    168     -15.9193      1.00000
    169     -15.9072      1.00000
    170     -15.9018      1.00000
    171     -15.8960      1.00000
    172     -15.8888      1.00000
    173     -15.8836      1.00000
    174     -15.8764      1.00000
    175     -15.8627      1.00000
    176     -15.8205      1.00000
    177     -15.8065      1.00000
    178     -15.7457      1.00000
    179     -15.7389      1.00000
    180     -15.7130      1.00000
    181     -15.6946      1.00000
    182     -15.6837      1.00000
    183     -15.6734      1.00000
    184     -15.6583      1.00000
    185     -15.6269      1.00000
    186     -15.6238      1.00000
    187     -15.6042      1.00000
    188     -15.5969      1.00000
    189     -15.5947      1.00000
    190     -15.5777      1.00000
    191     -15.5612      1.00000
    192     -15.5557      1.00000
    193     -15.5510      1.00000
    194     -15.5398      1.00000
    195     -15.5347      1.00000
    196     -15.5239      1.00000
    197     -15.5137      1.00000
    198     -15.4935      1.00000
    199     -15.4908      1.00000
    200     -15.4722      1.00000
    201     -15.4691      1.00000
    202     -15.4208      1.00000
    203     -15.4097      1.00000
    204     -15.3844      1.00000
    205     -15.3750      1.00000
    206     -15.3739      1.00000
    207     -15.0327      1.00000
    208     -15.0133      1.00000
    209     -14.8194      1.00000
    210     -14.6265      1.00000
    211     -14.6170      1.00000
    212     -14.4935      1.00000
    213      -3.0526      1.00000
    214      -3.0435      1.00000
    215      -3.0299      1.00000
    216      -3.0248      1.00000
    217      -3.0231      1.00000
    218      -3.0109      1.00000
    219      -2.9834      1.00000
    220      -2.9761      1.00000
    221      -2.9730      1.00000
    222      -2.9499      1.00000
    223      -2.9485      1.00000
    224      -2.9343      1.00000
    225      -2.9199      1.00000
    226      -2.9132      1.00000
    227      -2.8871      1.00000
    228      -2.8646      1.00000
    229      -2.8360      1.00000
    230      -2.8220      1.00000
    231      -2.8080      1.00000
    232      -2.7111      1.00000
    233      -2.7052      1.00000
    234      -2.5725      1.00000
    235      -2.5507      1.00000
    236      -2.4314      1.00000
    237      -2.3862      1.00000
    238      -2.3849      1.00000
    239      -2.3833      1.00000
    240      -2.3780      1.00000
    241      -2.2849      1.00000
    242      -2.2254      1.00000
    243      -2.2250      1.00000
    244      -2.2222      1.00000
    245      -2.0868      1.00000
    246      -2.0304      1.00000
    247      -1.9879      1.00000
    248      -1.9524      1.00000
    249      -1.9484      1.00000
    250      -1.9459      1.00000
    251      -1.9385      1.00000
    252      -1.9271      1.00000
    253      -1.9243      1.00000
    254      -1.9196      1.00000
    255      -1.9096      1.00000
    256      -1.9063      1.00000
    257      -1.9018      1.00000
    258      -1.8794      1.00000
    259      -1.8783      1.00000
    260      -1.8437      1.00000
    261      -1.8154      1.00000
    262      -1.8143      1.00000
    263      -1.8128      1.00000
    264      -1.7985      1.00000
    265      -1.7682      1.00000
    266      -1.7573      1.00000
    267      -1.7332      1.00000
    268      -1.6895      1.00000
    269      -1.6589      1.00000
    270      -1.6526      1.00000
    271      -1.6349      1.00000
    272      -1.6306      1.00000
    273      -1.6228      1.00000
    274      -1.5040      1.00000
    275      -1.4558      1.00000
    276      -1.4350      1.00000
    277      -1.4066      1.00000
    278      -1.3768      1.00000
    279      -1.3693      1.00000
    280      -1.3508      1.00000
    281      -1.3321      1.00000
    282      -1.3178      1.00000
    283      -1.2861      1.00000
    284      -1.2847      1.00000
    285      -1.2726      1.00000
    286      -1.2688      1.00000
    287      -1.2557      1.00000
    288      -1.2460      1.00000
    289      -1.2311      1.00000
    290      -1.2218      1.00000
    291      -1.2193      1.00000
    292      -1.2134      1.00000
    293      -1.1928      1.00000
    294      -1.1801      1.00000
    295      -1.1680      1.00000
    296      -1.1431      1.00000
    297      -1.1426      1.00000
    298      -1.1376      1.00000
    299      -1.1210      1.00000
    300      -1.1189      1.00000
    301      -1.0864      1.00000
    302      -1.0794      1.00000
    303      -1.0782      1.00000
    304      -1.0679      1.00000
    305      -1.0433      1.00000
    306      -1.0385      1.00000
    307      -1.0359      1.00000
    308      -1.0287      1.00000
    309      -1.0150      1.00000
    310      -1.0062      1.00000
    311      -0.9945      1.00000
    312      -0.9865      1.00000
    313      -0.9309      1.00000
    314      -0.9115      1.00000
    315      -0.9104      1.00000
    316      -0.8850      1.00000
    317      -0.8706      1.00000
    318      -0.8213      1.00000
    319      -0.8203      1.00000
    320      -0.7629      1.00000
    321      -0.7369      1.00000
    322      -0.6908      1.00000
    323      -0.5875      1.00000
    324      -0.5734      1.00000
    325      -0.5591      1.00000
    326      -0.3512      1.00000
    327      -0.2702      1.00000
    328      -0.2466      1.00000
    329      -0.2400      1.00000
    330      -0.2193      1.00000
    331      -0.2088      1.00000
    332      -0.1799      1.00000
    333      -0.1661      1.00000
    334      -0.1366      1.00000
    335      -0.1292      1.00000
    336      -0.1274      1.00000
    337      -0.1247      1.00000
    338      -0.1221      1.00000
    339      -0.1153      1.00000
    340      -0.0970      1.00000
    341      -0.0363      1.00000
    342      -0.0132      1.00000
    343       0.0165      1.00000
    344       0.0419      1.00000
    345       0.0942      1.00000
    346       0.1587      1.00000
    347       0.2071      1.00000
    348       0.3400      1.00000
    349       0.3793      1.00000
    350       0.3978      1.00000
    351       0.4283      1.00000
    352       0.4475      1.00000
    353       0.4491      1.00000
    354       0.4518      1.00000
    355       0.4532      1.00000
    356       0.4691      1.00000
    357       0.4878      1.00000
    358       0.4916      1.00000
    359       0.5390      1.00000
    360       0.5459      1.00000
    361       0.5570      1.00000
    362       0.5699      1.00000
    363       0.5889      1.00000
    364       0.6198      1.00000
    365       0.6677      1.00000
    366       0.6955      1.00000
    367       0.7141      1.00000
    368       0.7179      1.00000
    369       0.7896      1.00000
    370       0.7953      1.00000
    371       0.7978      1.00000
    372       0.8672      1.00000
    373       0.8721      1.00000
    374       0.9295      1.00000
    375       0.9701      1.00000
    376       1.0779      1.00000
    377       1.1002      1.00000
    378       1.1392      1.00000
    379       1.1676      1.00000
    380       1.1738      1.00000
    381       1.1772      1.00000
    382       1.2012      1.00000
    383       1.2361      1.00000
    384       1.2618      1.00000
    385       1.2619      1.00000
    386       1.2648      1.00000
    387       1.2726      1.00000
    388       1.2840      1.00000
    389       1.2999      1.00000
    390       1.3218      1.00000
    391       1.3240      1.00000
    392       1.3292      1.00000
    393       1.3308      1.00000
    394       1.3605      1.00000
    395       1.3768      1.00000
    396       1.3824      1.00000
    397       1.3906      1.00000
    398       1.4165      1.00000
    399       1.4529      1.00000
    400       1.4720      1.00000
    401       1.4766      1.00000
    402       1.5089      1.00000
    403       1.5460      1.00000
    404       1.5511      1.00000
    405       1.5831      1.00000
    406       1.5965      1.00000
    407       1.6287      1.00000
    408       1.6930      1.00000
    409       1.7035      1.00000
    410       1.7248      1.00000
    411       1.7772      1.00000
    412       1.8538      1.00000
    413       1.8680      1.00000
    414       1.9096      1.00000
    415       1.9117      1.00000
    416       1.9213      1.00000
    417       2.0002      1.00000
    418       2.0066      1.00000
    419       2.0125      1.00000
    420       2.0477      1.00000
    421       2.0948      1.00000
    422       2.0985      1.00000
    423       2.1212      1.00000
    424       2.1451      1.00000
    425       4.6828      0.00000
    426       4.7160      0.00000
    427       4.7530      0.00000
    428       4.7835      0.00000
    429       5.9123      0.00000
    430       6.2693      0.00000
    431       6.3733      0.00000
    432       6.7130      0.00000
    433       6.8109      0.00000
    434       6.8373      0.00000
    435       6.8509      0.00000
    436       6.8849      0.00000
    437       6.9072      0.00000
    438       6.9242      0.00000
    439       6.9258      0.00000
    440       6.9274      0.00000
    441       6.9970      0.00000
    442       7.0228      0.00000
    443       7.0279      0.00000
    444       7.0298      0.00000
    445       7.0427      0.00000
    446       7.0593      0.00000
    447       7.0782      0.00000
    448       7.0905      0.00000
    449       7.1171      0.00000
    450       7.1327      0.00000
    451       7.1337      0.00000
    452       7.1514      0.00000
    453       7.1567      0.00000
    454       7.1570      0.00000
    455       7.1932      0.00000
    456       7.2079      0.00000
    457       7.2187      0.00000
    458       7.2600      0.00000
    459       7.2624      0.00000
    460       7.2642      0.00000
    461       7.2707      0.00000
    462       7.2857      0.00000
    463       7.2880      0.00000
    464       7.3192      0.00000
    465       7.3412      0.00000
    466       7.3459      0.00000
    467       7.3463      0.00000
    468       7.3778      0.00000
    469       7.3917      0.00000
    470       7.4244      0.00000
    471       7.4411      0.00000
    472       7.4487      0.00000
    473       7.4588      0.00000
    474       7.4617      0.00000
    475       7.4675      0.00000
    476       7.4916      0.00000
    477       7.4974      0.00000
    478       7.5035      0.00000
    479       7.5090      0.00000
    480       7.5111      0.00000
    481       7.5150      0.00000
    482       7.5213      0.00000
    483       7.5388      0.00000
    484       7.5633      0.00000
    485       7.5719      0.00000
    486       7.6004      0.00000
    487       7.6613      0.00000
    488       7.6789      0.00000
    489       7.7067      0.00000
    490       7.7305      0.00000
    491       7.7644      0.00000
    492       7.7665      0.00000
    493       7.7672      0.00000
    494       7.7866      0.00000
    495       7.7896      0.00000
    496       7.8653      0.00000
    497       7.8733      0.00000
    498       7.8957      0.00000
    499       7.9048      0.00000
    500       7.9103      0.00000
    501       7.9182      0.00000
    502       7.9491      0.00000
    503       7.9958      0.00000
    504       8.0116      0.00000
    505       8.0503      0.00000
    506       8.0642      0.00000
    507       8.1564      0.00000
    508       8.1907      0.00000
    509       8.2067      0.00000
    510       8.2632      0.00000
    511       8.2637      0.00000
    512       8.3111      0.00000
    513       8.3281      0.00000
    514       8.3521      0.00000
    515       8.3548      0.00000
    516       8.3608      0.00000
    517       8.3984      0.00000
    518       8.4030      0.00000
    519       8.4053      0.00000
    520       8.4178      0.00000
    521       8.4247      0.00000
    522       8.4423      0.00000
    523       8.4711      0.00000
    524       8.4897      0.00000
    525       8.4984      0.00000
    526       8.5334      0.00000
    527       8.6152      0.00000
    528       8.6218      0.00000
    529       8.6641      0.00000
    530       8.6702      0.00000
    531       8.6887      0.00000
    532       8.7468      0.00000
    533       8.7763      0.00000
    534       8.7817      0.00000
    535       8.8471      0.00000
    536       8.9211      0.00000
    537       9.0738      0.00000
    538       9.0889      0.00000
    539       9.1132      0.00000
    540       9.1371      0.00000
    541       9.1408      0.00000
    542       9.2113      0.00000
    543       9.2193      0.00000
    544       9.2564      0.00000
    545       9.2856      0.00000
    546       9.6004      0.00000
    547       9.6381      0.00000
    548       9.7009      0.00000
    549       9.7469      0.00000
    550       9.7607      0.00000
    551       9.7722      0.00000
    552       9.7794      0.00000
    553       9.8126      0.00000
    554       9.8285      0.00000
    555       9.8443      0.00000
    556       9.8457      0.00000
    557       9.8554      0.00000
    558       9.8950      0.00000
    559       9.9601      0.00000
    560       9.9975      0.00000
    561      10.0148      0.00000
    562      10.0389      0.00000
    563      10.0425      0.00000
    564      10.0519      0.00000
    565      10.0659      0.00000
    566      10.0849      0.00000
    567      10.1082      0.00000
    568      10.1512      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
 -4.752 -19.268   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.268   7.224   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.013  -0.000   7.562  -0.010   0.000
  0.011   0.003   0.013 -23.233   0.000  -0.010   7.605  -0.000
 -0.000  -0.000  -0.000   0.000 -23.243   0.000  -0.000   7.612
 -0.016   0.002   7.562  -0.010   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.010   7.605  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.007  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013  -0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.266   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.266   7.221   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.170   0.013  -0.000   7.562  -0.010   0.000
  0.012   0.002   0.013 -23.232   0.000  -0.010   7.604  -0.000
 -0.000  -0.000  -0.000   0.000 -23.242   0.000  -0.000   7.611
 -0.017   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604  -0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000  -0.000   7.611  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
  0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014  -0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.527  -0.003  -0.000   0.000  -0.038  -0.003   0.000  -0.003   0.194  -0.194   0.000  -0.151   0.002  -0.119   0.118
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.148  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.032  -0.000   0.275  -0.000   0.024  -0.017
 -0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.000  -0.001  -0.000   0.001
 -0.000  -0.003   0.000   0.000   0.004   0.002   0.001  -0.001   2.822  -0.005   0.005   0.196   0.013  -1.672   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.900  -0.257  -0.003  -0.530   0.003  -2.422   0.147
 -0.007  -0.194   0.014   0.013  -0.000   0.070   0.032  -0.001   0.005  -0.257   8.554   0.004   0.234  -0.003   0.146  -5.549
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.196  -0.003   0.004   3.291   0.003  -0.123   0.002  -0.002
 -0.021  -0.151   0.032   0.056  -0.000   0.148   0.275  -0.000   0.013  -0.530   0.234   0.003   9.908  -0.009   0.336  -0.140
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.003  -0.003  -0.123  -0.009   0.993  -0.002   0.002
 -0.013  -0.119   0.062   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.422   0.146   0.002   0.336  -0.002   1.526  -0.090
  0.007   0.118  -0.012  -0.012   0.000  -0.040  -0.017   0.001  -0.003   0.147  -5.549  -0.002  -0.140   0.002  -0.090   3.645
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.002  -2.089  -0.002   0.078  -0.001   0.002
  0.020   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.000  -0.009   0.336  -0.140  -0.002  -6.522   0.006  -0.222   0.088
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.193
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.207
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.239   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.192
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.125
   56        1.576   3.550   0.000   5.125
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.547   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.547   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.553   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.124
   94        1.576   3.548   0.000   5.124
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.651  57.032 724.425



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.011
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.003   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1223: real time    0.1224
    FORLOC:  cpu time    0.0355: real time    0.0355
    FORHF :  cpu time  115.1742: real time  117.7424
    FORNL :  cpu time    0.9442: real time    0.9620
    STRESS:  cpu time    2.5860: real time    2.6333
    FORCOR:  cpu time    0.3466: real time    0.3483
    FORHAR:  cpu time    0.0442: 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  -21678.64208-21531.49093-14631.01721    -2.39962     0.62679     2.54714
  Hartree  7183.74094  7208.62600 11745.50414    -1.27458     0.33948     1.38874
  E(xc)   -3309.34119 -3309.55490 -3308.25240    -0.00198     0.00071     0.00299
  Local     172.20730    38.40041-11328.21445     3.57057    -0.96054    -3.92960
  n-local -1025.23157 -1019.63246 -1022.49478     0.01756    -0.02183    -0.04780
  augment  2313.45944  2309.66725  2305.18813    -0.00805     0.00564     0.02306
  Kinetic 15846.67542 15812.33891 15744.99953     0.11860     0.00487     0.05433
  Fock    -2678.03356 -2678.75744 -2680.27704     0.02147    -0.02745    -0.04541
  -------------------------------------------------------------------------------------
  Total      -5.92207    -1.15994    -5.32086     0.04398    -0.03232    -0.00653
  in kB      -7.72764    -1.51359    -6.94312     0.05739    -0.04218    -0.00853
  external pressure =       -5.39 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
 -----------------------------------------------------------------------------------------------
   0.157E+00 0.107E+03 -.382E+02   -.153E+00 -.107E+03 0.385E+02   0.348E-03 -.121E+01 -.409E+00   -.212E-04 0.341E-02 -.260E-02
   -.393E+00 -.107E+03 -.382E+02   0.386E+00 0.107E+03 0.385E+02   0.179E-02 0.121E+01 -.409E+00   0.725E-03 -.238E-02 -.325E-02
   0.134E+03 0.163E+00 -.224E+02   -.134E+03 -.160E+00 0.220E+02   0.365E+00 0.229E-02 -.350E+00   0.380E-02 -.233E-02 0.362E-02
   0.232E+02 0.491E+02 0.315E+00   -.233E+02 -.490E+02 -.344E+00   -.995E-01 0.185E+00 0.684E-01   0.138E-02 -.363E-02 -.368E-02
   0.230E+02 -.489E+02 0.550E+00   -.231E+02 0.488E+02 -.562E+00   -.102E+00 -.190E+00 0.727E-01   0.307E-02 -.548E-05 -.330E-02
   -.134E+03 -.401E-01 -.223E+02   0.134E+03 0.322E-01 0.220E+02   -.363E+00 -.270E-02 -.352E+00   -.421E-02 0.364E-02 0.343E-02
   -.229E+02 0.488E+02 0.585E+00   0.229E+02 -.487E+02 -.597E+00   0.103E+00 0.187E+00 0.730E-01   -.325E-02 -.141E-02 -.304E-02
   -.232E+02 -.491E+02 0.355E+00   0.233E+02 0.490E+02 -.388E+00   0.937E-01 -.188E+00 0.695E-01   -.225E-02 0.186E-02 -.316E-02
   -.105E+00 -.202E+03 -.972E+02   0.782E-01 0.201E+03 0.987E+02   0.350E-02 -.897E+00 0.251E+01   0.250E-02 0.958E-03 -.407E-02
   -.777E-02 0.202E+03 -.973E+02   0.288E-01 -.201E+03 0.988E+02   0.218E-02 0.895E+00 0.250E+01   -.942E-03 -.717E-03 -.407E-02
   -.190E+00 -.113E-01 -.109E+02   0.183E+00 0.123E-01 0.116E+02   -.189E-02 -.119E-02 0.310E+00   0.843E-03 -.309E-03 -.149E-02
   0.473E+02 -.467E+02 -.494E+02   -.476E+02 0.466E+02 0.490E+02   -.219E+00 -.969E-01 -.363E+00   0.131E-02 0.135E-02 0.223E-02
   0.482E+02 0.458E+02 -.496E+02   -.484E+02 -.456E+02 0.492E+02   -.783E-01 0.372E-01 -.368E+00   0.159E-02 -.238E-02 0.254E-02
   0.139E+02 -.105E+00 -.178E+02   -.140E+02 0.950E-01 0.177E+02   -.942E-01 -.205E-02 -.129E+00   0.226E-02 -.417E-03 0.299E-04
   -.482E+02 -.459E+02 -.497E+02   0.484E+02 0.457E+02 0.493E+02   0.650E-01 -.349E-01 -.366E+00   -.227E-02 0.291E-02 0.310E-02
   -.474E+02 0.468E+02 -.495E+02   0.476E+02 -.466E+02 0.491E+02   0.201E+00 0.951E-01 -.371E+00   -.148E-02 -.814E-03 0.248E-02
   -.146E+02 -.123E+00 -.176E+02   0.146E+02 0.135E+00 0.175E+02   0.746E-01 -.543E-04 -.130E+00   -.327E-02 0.348E-05 -.887E-03
   0.305E+02 -.504E+02 0.642E+01   -.309E+02 0.499E+02 -.593E+01   -.515E+00 -.384E+00 0.192E+00   0.399E-02 0.841E-03 -.598E-03
   0.303E+02 0.504E+02 0.729E+01   -.307E+02 -.499E+02 -.677E+01   -.456E+00 0.414E+00 0.232E+00   0.846E-02 0.133E-02 0.353E-02
   0.622E+01 0.121E+00 0.106E+02   -.630E+01 -.119E+00 -.106E+02   -.121E+00 0.263E-01 0.189E-01   0.350E-02 -.476E-03 0.242E-02
   0.486E+00 -.201E+02 0.448E+01   -.486E+00 0.199E+02 -.434E+01   -.230E-01 -.196E+00 0.838E-01   -.230E-02 0.287E-02 -.346E-02
   -.301E+00 0.202E+02 0.452E+01   0.310E+00 -.200E+02 -.438E+01   0.186E-01 0.193E+00 0.829E-01   0.109E-02 -.216E-02 -.310E-02
   0.683E+00 -.310E+00 0.775E+01   -.689E+00 0.317E+00 -.768E+01   0.470E-01 -.219E-01 0.106E+00   -.415E-03 -.227E-03 0.187E-02
   -.301E+02 -.503E+02 0.729E+01   0.306E+02 0.498E+02 -.677E+01   0.460E+00 -.414E+00 0.230E+00   -.761E-02 -.158E-02 0.212E-02
   -.304E+02 0.505E+02 0.656E+01   0.309E+02 -.500E+02 -.607E+01   0.505E+00 0.398E+00 0.193E+00   -.277E-02 -.197E-03 -.467E-03
   -.653E+01 -.193E+00 0.105E+02   0.661E+01 0.199E+00 -.105E+02   0.120E+00 -.212E-01 0.167E-01   -.373E-02 -.977E-03 0.315E-02
   0.149E+03 0.451E-01 0.221E+03   -.148E+03 -.334E-01 -.220E+03   0.628E+00 0.147E-01 0.114E+01   -.126E-02 0.813E-03 0.302E-02
   0.384E+02 0.599E+02 0.266E+02   -.385E+02 -.598E+02 -.268E+02   -.548E-01 -.653E-01 -.248E+00   0.568E-02 -.351E-02 -.284E-02
   0.384E+02 -.600E+02 0.266E+02   -.385E+02 0.600E+02 -.267E+02   -.474E-01 0.580E-01 -.254E+00   0.486E-02 0.262E-02 -.376E-02
   0.705E-01 0.180E+00 0.500E+02   -.710E-01 -.180E+00 -.496E+02   0.131E-02 0.405E-02 0.680E+00   -.152E-03 0.136E-03 0.517E-03
   0.157E+00 0.220E+02 0.159E+02   -.161E+00 -.221E+02 -.159E+02   -.663E-02 0.226E-01 0.381E-01   -.261E-04 -.310E-02 0.637E-04
   0.434E+00 -.217E+02 0.158E+02   -.430E+00 0.217E+02 -.158E+02   0.792E-02 -.113E-01 0.364E-01   -.263E-03 0.347E-02 -.408E-03
   -.149E+03 -.124E+00 0.221E+03   0.148E+03 0.112E+00 -.220E+03   -.630E+00 -.138E-01 0.114E+01   0.158E-02 -.586E-03 0.301E-02
   -.386E+02 0.600E+02 0.267E+02   0.387E+02 -.600E+02 -.269E+02   0.462E-01 -.591E-01 -.252E+00   -.459E-02 -.256E-02 -.403E-02
   -.385E+02 -.600E+02 0.265E+02   0.386E+02 0.600E+02 -.267E+02   0.536E-01 0.641E-01 -.251E+00   -.561E-02 0.251E-02 -.243E-02
   -.735E-01 -.305E-02 -.112E+03   0.812E-01 0.258E-02 0.112E+03   -.660E-02 0.111E-02 -.716E+00   0.220E-03 0.137E-03 -.122E-01
   0.571E+00 0.367E+02 0.769E+02   -.641E+00 -.362E+02 -.837E+02   0.620E-01 -.509E+00 0.588E+01   0.522E-03 0.155E-02 -.597E-04
   -.781E+00 -.367E+02 0.770E+02   0.865E+00 0.362E+02 -.837E+02   -.741E-01 0.507E+00 0.589E+01   -.129E-03 -.181E-02 -.278E-04
   0.366E+02 0.693E+00 0.835E+02   -.359E+02 -.776E+00 -.917E+02   -.566E+00 0.726E-01 0.720E+01   0.115E-03 -.234E-03 -.576E-04
   0.399E+01 0.166E+02 0.871E+02   -.324E+01 -.165E+02 -.941E+02   -.658E+00 -.371E-01 0.614E+01   0.154E-02 0.471E-03 0.141E-02
   0.371E+01 -.156E+02 0.868E+02   -.292E+01 0.154E+02 -.938E+02   -.685E+00 0.130E+00 0.612E+01   0.163E-02 -.842E-03 0.148E-02
   -.366E+02 -.649E+00 0.834E+02   0.360E+02 0.731E+00 -.917E+02   0.557E+00 -.698E-01 0.719E+01   -.400E-03 0.336E-03 -.175E-03
   -.382E+01 0.156E+02 0.868E+02   0.305E+01 -.155E+02 -.938E+02   0.677E+00 -.135E+00 0.612E+01   -.169E-02 0.282E-03 0.120E-02
   -.408E+01 -.166E+02 0.871E+02   0.333E+01 0.166E+02 -.942E+02   0.648E+00 0.342E-01 0.615E+01   -.166E-02 -.406E-03 0.137E-02
   0.284E+00 -.310E+03 -.214E+03   -.352E+00 0.328E+03 0.230E+03   0.604E-01 -.155E+02 -.140E+02   0.866E-03 -.972E-04 -.151E-02
   -.353E+00 0.310E+03 -.214E+03   0.414E+00 -.328E+03 0.230E+03   -.548E-01 0.155E+02 -.139E+02   -.719E-03 -.355E-03 -.134E-02
   -.241E-01 0.325E-01 -.121E+03   0.214E-01 -.369E-01 0.128E+03   0.249E-02 0.473E-02 -.671E+01   0.863E-04 -.258E-03 -.276E-02
   0.653E+02 -.204E+02 -.105E+03   -.674E+02 0.194E+02 0.112E+03   0.182E+01 0.951E+00 -.603E+01   -.922E-03 0.432E-03 0.792E-03
   0.659E+02 0.199E+02 -.105E+03   -.680E+02 -.187E+02 0.112E+03   0.187E+01 -.100E+01 -.601E+01   -.576E-03 -.529E-03 0.384E-03
   0.453E+01 -.270E-01 -.991E+02   -.448E+01 0.300E-01 0.106E+03   -.460E-01 -.397E-02 -.596E+01   0.238E-02 0.659E-03 -.311E-04
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.189E+02 0.111E+03   -.187E+01 0.990E+00 -.600E+01   0.332E-03 0.494E-03 0.168E-03
   -.653E+02 0.204E+02 -.105E+03   0.674E+02 -.193E+02 0.112E+03   -.182E+01 -.954E+00 -.602E+01   0.629E-03 -.480E-03 0.542E-03
   -.456E+01 -.183E-01 -.994E+02   0.451E+01 0.187E-01 0.106E+03   0.410E-01 0.380E-04 -.599E+01   -.250E-02 0.110E-03 0.169E-03
   0.277E-01 -.192E-01 0.150E+03   -.334E-01 0.222E-01 -.151E+03   0.463E-02 -.276E-02 0.155E+01   0.147E-03 0.199E-03 0.209E-01
   -.392E-01 0.491E+02 -.747E+02   0.337E-01 -.493E+02 0.818E+02   0.932E-02 0.137E+00 -.622E+01   -.781E-03 -.258E-02 -.783E-03
   -.145E-01 -.491E+02 -.747E+02   0.152E-01 0.493E+02 0.819E+02   -.568E-02 -.137E+00 -.623E+01   0.107E-02 0.246E-02 -.674E-03
   0.402E+02 0.675E-01 -.470E+02   -.394E+02 -.764E-01 0.510E+02   -.713E+00 0.720E-02 -.350E+01   -.202E-02 0.395E-03 -.413E-03
   0.157E+02 0.146E+02 -.936E+02   -.161E+02 -.144E+02 0.101E+03   0.328E+00 -.200E+00 -.653E+01   -.135E-02 -.191E-03 0.303E-04
   0.153E+02 -.146E+02 -.939E+02   -.156E+02 0.144E+02 0.101E+03   0.287E+00 0.194E+00 -.655E+01   -.143E-02 -.564E-03 -.727E-03
   -.402E+02 -.230E-01 -.470E+02   0.394E+02 0.328E-01 0.511E+02   0.709E+00 -.882E-02 -.350E+01   0.172E-02 -.284E-03 -.388E-03
   -.152E+02 0.147E+02 -.938E+02   0.155E+02 -.145E+02 0.101E+03   -.280E+00 -.189E+00 -.656E+01   0.152E-02 0.315E-03 -.754E-03
   -.158E+02 -.147E+02 -.936E+02   0.161E+02 0.145E+02 0.101E+03   -.329E+00 0.195E+00 -.654E+01   0.951E-03 0.106E-03 -.156E-03
   0.265E+03 0.195E+00 0.124E+03   -.282E+03 -.256E+00 -.136E+03   0.155E+02 0.537E-01 0.107E+02   0.158E-02 -.534E-03 0.154E-02
   0.302E+02 0.372E+02 0.103E+03   -.308E+02 -.366E+02 -.110E+03   0.476E+00 -.498E+00 0.674E+01   0.116E-02 -.515E-03 -.795E-03
   0.304E+02 -.377E+02 0.103E+03   -.310E+02 0.372E+02 -.111E+03   0.484E+00 0.476E+00 0.675E+01   0.134E-02 0.306E-03 0.242E-03
   0.315E-01 0.291E-01 0.778E+02   -.298E-01 -.300E-01 -.817E+02   -.163E-02 0.520E-03 0.338E+01   -.136E-03 0.802E-04 -.670E-03
   0.130E-01 0.287E+02 0.101E+03   -.561E-02 -.298E+02 -.108E+03   -.822E-02 0.958E+00 0.633E+01   0.736E-03 -.333E-02 -.130E-02
   0.181E+00 -.287E+02 0.101E+03   -.197E+00 0.298E+02 -.108E+03   0.161E-01 -.959E+00 0.632E+01   -.783E-03 0.318E-02 -.117E-02
   -.265E+03 -.195E+00 0.124E+03   0.282E+03 0.251E+00 -.136E+03   -.155E+02 -.501E-01 0.107E+02   -.147E-02 0.133E-02 0.157E-02
   -.305E+02 0.377E+02 0.103E+03   0.311E+02 -.371E+02 -.111E+03   -.487E+00 -.476E+00 0.675E+01   -.112E-02 -.385E-03 0.193E-03
   -.302E+02 -.372E+02 0.103E+03   0.307E+02 0.366E+02 -.111E+03   -.466E+00 0.498E+00 0.675E+01   -.130E-02 0.422E-03 -.820E-03
   0.306E+02 -.363E+02 0.145E+03   -.302E+02 0.363E+02 -.153E+03   -.370E+00 -.174E-01 0.628E+01   0.245E-02 -.111E-02 0.147E-02
   0.309E+02 0.360E+02 0.145E+03   -.305E+02 -.360E+02 -.152E+03   -.337E+00 -.270E-02 0.622E+01   0.273E-02 0.467E-03 0.116E-03
   0.776E+01 0.214E+00 0.109E+03   -.750E+01 -.234E+00 -.116E+03   -.239E+00 0.158E-01 0.622E+01   0.361E-04 0.520E-03 -.843E-03
   0.147E-01 -.799E+01 0.112E+03   -.106E-01 0.789E+01 -.119E+03   -.474E-02 0.952E-01 0.639E+01   -.384E-03 -.176E-02 0.594E-03
   0.858E-01 0.781E+01 0.112E+03   -.879E-01 -.769E+01 -.119E+03   0.265E-02 -.112E+00 0.640E+01   0.408E-04 0.153E-02 0.643E-03
   0.897E-01 -.295E+00 0.106E+03   -.812E-01 0.319E+00 -.113E+03   -.739E-02 -.212E-01 0.624E+01   0.475E-04 -.118E-03 -.133E-03
   -.309E+02 -.359E+02 0.145E+03   0.305E+02 0.359E+02 -.152E+03   0.337E+00 0.122E-01 0.621E+01   -.261E-02 -.297E-03 0.392E-03
   -.307E+02 0.364E+02 0.145E+03   0.303E+02 -.364E+02 -.152E+03   0.368E+00 0.228E-01 0.628E+01   -.225E-02 0.119E-02 0.154E-02
   -.783E+01 -.159E+00 0.109E+03   0.756E+01 0.171E+00 -.116E+03   0.242E+00 -.101E-01 0.623E+01   0.166E-03 -.102E-03 -.108E-02
   0.224E+02 -.472E+00 -.112E+03   -.225E+02 0.518E+00 0.122E+03   0.108E+00 -.365E-01 -.868E+01   0.167E-02 -.461E-03 -.194E-02
   0.756E+01 0.117E+02 -.839E+02   -.742E+01 -.109E+02 0.904E+02   -.125E+00 -.768E+00 -.565E+01   0.849E-03 0.792E-03 0.116E-02
   0.744E+01 -.124E+02 -.839E+02   -.727E+01 0.116E+02 0.903E+02   -.146E+00 0.681E+00 -.565E+01   0.569E-03 -.554E-03 0.482E-04
   -.288E-02 0.247E+00 -.110E+03   0.683E-02 -.276E+00 0.119E+03   -.375E-02 0.257E-01 -.771E+01   -.223E-03 -.523E-04 0.183E-03
   0.270E+00 0.628E+01 -.930E+02   -.289E+00 -.593E+01 0.100E+03   0.172E-01 -.312E+00 -.611E+01   0.510E-04 0.426E-03 0.100E-02
   0.125E+00 -.562E+01 -.932E+02   -.127E+00 0.519E+01 0.100E+03   0.149E-02 0.381E+00 -.612E+01   -.207E-03 -.808E-03 0.897E-03
   -.224E+02 0.225E+00 -.112E+03   0.225E+02 -.248E+00 0.122E+03   -.102E+00 0.206E-01 -.867E+01   -.156E-02 0.638E-03 -.192E-02
   -.742E+01 0.123E+02 -.840E+02   0.724E+01 -.115E+02 0.905E+02   0.161E+00 -.698E+00 -.566E+01   -.403E-03 0.508E-03 0.259E-03
   -.748E+01 -.119E+02 -.839E+02   0.732E+01 0.110E+02 0.903E+02   0.141E+00 0.750E+00 -.565E+01   -.710E-03 -.155E-03 0.982E-03
   0.438E+02 -.400E+02 -.136E+03   -.451E+02 0.397E+02 0.143E+03   0.119E+01 0.223E+00 -.625E+01   0.190E-03 -.140E-02 -.119E-02
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.391E+02 0.144E+03   0.991E+00 -.251E+00 -.635E+01   0.136E-02 0.116E-02 -.112E-02
   0.861E+01 0.447E+00 -.109E+03   -.925E+01 -.478E+00 0.117E+03   0.568E+00 0.270E-01 -.650E+01   0.743E-03 0.708E-04 -.133E-02
   0.148E+01 -.761E+01 -.119E+03   -.166E+01 0.717E+01 0.127E+03   0.149E+00 0.389E+00 -.707E+01   -.526E-03 0.226E-02 0.408E-02
   -.114E+01 0.759E+01 -.119E+03   0.129E+01 -.715E+01 0.127E+03   -.129E+00 -.391E+00 -.707E+01   0.317E-03 -.214E-02 0.404E-02
   0.636E+00 -.739E-01 -.108E+03   -.687E+00 0.766E-01 0.115E+03   0.420E-01 -.260E-02 -.658E+01   0.159E-03 -.217E-03 -.228E-03
   -.417E+02 -.394E+02 -.137E+03   0.428E+02 0.391E+02 0.144E+03   -.966E+00 0.253E+00 -.635E+01   -.135E-02 -.912E-03 -.111E-02
   -.436E+02 0.400E+02 -.136E+03   0.450E+02 -.397E+02 0.143E+03   -.116E+01 -.219E+00 -.626E+01   -.645E-03 0.163E-02 -.128E-02
   -.838E+01 -.466E+00 -.109E+03   0.899E+01 0.496E+00 0.116E+03   -.535E+00 -.262E-01 -.647E+01   -.585E-03 -.148E-03 -.141E-02
   0.500E+00 -.417E+02 0.609E+02   -.563E+00 0.432E+02 -.646E+02   0.536E-01 -.132E+01 0.321E+01   0.843E-03 0.280E-03 -.606E-03
   -.714E+00 0.418E+02 0.610E+02   0.791E+00 -.433E+02 -.647E+02   -.618E-01 0.132E+01 0.322E+01   -.105E-02 -.774E-04 -.648E-03
   -.412E+00 0.283E-01 0.102E+03   0.450E+00 -.311E-01 -.109E+03   -.298E-01 0.239E-02 0.618E+01   0.273E-03 -.109E-03 0.593E-03
   0.222E+02 -.203E+02 0.106E+03   -.231E+02 0.211E+02 -.114E+03   0.749E+00 -.671E+00 0.727E+01   -.120E-02 0.218E-03 0.324E-03
   0.219E+02 0.202E+02 0.106E+03   -.227E+02 -.210E+02 -.114E+03   0.692E+00 0.664E+00 0.728E+01   -.187E-02 -.595E-03 -.191E-03
   0.821E+01 -.828E-01 0.102E+03   -.843E+01 0.915E-01 -.110E+03   0.194E+00 -.816E-02 0.648E+01   -.818E-03 -.119E-03 0.240E-03
   -.219E+02 -.203E+02 0.106E+03   0.227E+02 0.211E+02 -.114E+03   -.694E+00 -.668E+00 0.729E+01   0.190E-02 0.763E-03 -.177E-03
   -.223E+02 0.204E+02 0.106E+03   0.231E+02 -.212E+02 -.114E+03   -.750E+00 0.670E+00 0.727E+01   0.816E-03 -.111E-03 0.421E-03
   -.909E+01 -.102E+00 0.102E+03   0.942E+01 0.107E+00 -.109E+03   -.298E+00 -.480E-02 0.643E+01   0.124E-02 -.227E-03 0.404E-03
 -----------------------------------------------------------------------------------------------
   -.140E-01 -.112E-01 0.143E+02   0.346E-12 0.709E-14 0.810E-12   0.131E-02 -.328E-03 -.252E+01   -.152E-03 -.222E-03 -.414E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00062      5.63985      2.38550        -0.002252     -0.006685     -0.003991
     -0.00064      9.45527      2.38550         0.002852      0.006190     -0.004253
      3.82531      1.88729      2.35035         0.001728     -0.004065     -0.006199
      3.77166      5.66711      2.39957        -0.000772     -0.008803      0.001324
      3.77079      9.42875      2.39997         0.002282      0.001308      0.001066
      7.49602      1.88698      2.35047        -0.000680     -0.004271     -0.009344
      7.55069      5.66652      2.40005        -0.003637     -0.003718      0.000654
      7.54922      9.42863      2.39963         0.006602      0.007954     -0.001008
     -0.00327     -0.08044      0.11208         0.004824     -0.010448      0.004152
      0.00249      3.85448      0.11162         0.000417      0.009190      0.005061
     -0.00012      7.54768     -0.01181        -0.000991      0.000521     -0.016776
      3.75401     -0.01071     -0.01694        -0.001663      0.008900     -0.008060
      3.76333      3.78176     -0.01712         0.001662     -0.006996     -0.007019
      3.77347      7.54703     -0.00470         0.001932      0.000221     -0.001910
      7.55732     -0.00767     -0.01731        -0.003169      0.008709     -0.003160
      7.56645      3.78466     -0.01713        -0.000749     -0.012571     -0.010731
      7.54824      7.54840     -0.00382         0.001641     -0.000116     -0.004624
      1.85222     -0.03100      7.20030        -0.016292      0.007746      0.009316
      1.85751      3.80723      7.20249        -0.014575     -0.008975      0.006772
      1.88427      7.54901      7.18080         0.000898      0.003189      0.001959
      5.65785     -0.01639      7.20401        -0.003967     -0.008928      0.019955
      5.66292      3.78868      7.20390         0.011517      0.011662      0.018539
      5.66312      7.54619      7.18789        -0.000034      0.006057     -0.000726
      9.46396     -0.03291      7.20259         0.008363      0.003557      0.005766
      9.46895      3.80518      7.20041         0.005052     -0.004829      0.003726
      9.43883      7.54684      7.18021        -0.004353     -0.000417      0.003959
      1.97906      1.88779      4.86850         0.007147      0.005768      0.015453
      1.88592      5.66205      4.77581        -0.017590      0.007419      0.000560
      1.88574      9.43362      4.77534        -0.014524     -0.009087      0.006860
      5.66071      1.88673      4.84425        -0.001105      0.001125     -0.002008
      5.66051      5.66012      4.79261         0.003248      0.002144      0.002854
      5.66090      9.43487      4.79284        -0.004632     -0.001384      0.009936
      9.34228      1.88593      4.86832        -0.007130     -0.002301      0.019111
      9.43564      5.66157      4.77541         0.015354      0.007747      0.003975
      9.43539      9.43344      4.77528         0.016597     -0.005303      0.006592
      0.00006      1.88701      0.14461         0.000316      0.001006     -0.012052
     -0.00163      5.71123      0.36923         0.002326     -0.008092     -0.005093
      0.00185      9.38419      0.36927        -0.001257      0.005674     -0.004089
      3.80962      1.88682      0.39345        -0.003009      0.000192      0.000868
      3.79791      5.66138      0.42457         0.001182      0.004538     -0.000367
      3.79545      9.43383      0.42389         0.001315     -0.007176      0.001560
      7.51152      1.88714      0.39365         0.001901      0.001886      0.000462
      7.52612      5.66137      0.42399        -0.000878      0.006477      0.001922
      7.52359      9.43422      0.42462        -0.001397     -0.007012      0.000825
     -0.00510     -0.07136      1.90621         0.003422     -0.008604      0.009467
      0.00448      3.84528      1.90604        -0.003149      0.008380      0.006189
     -0.00013      7.54763      1.95193         0.000254      0.000807      0.015473
      3.68729      0.01692      1.99486        -0.000781     -0.004283      0.000614
      3.68825      3.75686      1.99498         0.002981      0.002890     -0.000191
      3.77987      7.54802      1.99006         0.002052     -0.000982     -0.004640
      7.63299      0.01717      1.99516        -0.004349     -0.002817      0.001553
      7.63387      3.75702      1.99505         0.000520      0.005080     -0.000013
      7.54169      7.54740      1.98991        -0.002064      0.000668     -0.003516
      0.00006      1.88696      4.64548        -0.000296      0.000020      0.020051
      0.00015      5.65000      4.38561         0.004521     -0.003325     -0.011203
     -0.00012      9.44526      4.38561        -0.004897      0.003721     -0.012163
      3.79847      1.88688      4.37184         0.002966     -0.000184      0.001852
      3.78281      5.67289      4.37632         0.007951      0.000326      0.001973
      3.78216      9.42263      4.37598         0.009136     -0.002859      0.000937
      7.52277      1.88691      4.37187        -0.002793     -0.000484      0.001840
      7.53943      5.67224      4.37586        -0.009282      0.002476      0.001519
      7.53846      9.42264      4.37628        -0.005982     -0.000931      0.000474
      1.86912      1.88555      2.79170        -0.002671      0.000328     -0.001130
      1.89447      5.67998      2.81461        -0.005986      0.001115     -0.006124
      1.89346      9.41695      2.81445        -0.006741      0.000594     -0.009039
      5.66061      1.88700      2.79554        -0.000283     -0.000257      0.012013
      5.66105      5.61434      2.80006        -0.001435     -0.003818     -0.001525
      5.66025      9.48098      2.80003         0.001920      0.003590     -0.002671
      9.45225      1.88835      2.79166         0.002222     -0.000307     -0.000797
      9.42795      5.67834      2.81435         0.007324      0.000274     -0.008522
      9.42685      9.41540      2.81449         0.006599     -0.001446     -0.005250
      1.93365     -0.00579      5.19081         0.000614      0.001506     -0.002507
      1.93427      3.77990      5.19017         0.004470      0.003802     -0.002072
      1.89723      7.54814      5.20395        -0.008767     -0.002022      0.000126
      5.66002     -0.00200      5.21387        -0.001626      0.004628      0.000223
      5.66120      3.77532      5.21372         0.000917     -0.004337      0.002661
      5.66171      7.54715      5.20396        -0.000114      0.000054     -0.000403
      9.38711     -0.00587      5.19007        -0.003843     -0.004590     -0.004933
      9.38774      3.77949      5.19062        -0.000075      0.000478     -0.001111
      9.42445      7.54738      5.20369         0.008867      0.000937     -0.000181
      1.89373      1.88735      6.77168         0.002678      0.003461     -0.004661
      1.88165      5.66119      6.77494         0.002778     -0.003010     -0.001769
      1.88047      9.43486      6.77544         0.000472     -0.002314     -0.005110
      5.66061      1.88661      6.77987        -0.000531      0.001247     -0.002321
      5.66153      5.66002      6.77820         0.000091     -0.007703     -0.000457
      5.66054      9.43441      6.77820        -0.000193      0.007400     -0.002305
      9.42747      1.88640      6.77170        -0.002181      0.001799     -0.006489
      9.44082      5.66048      6.77513         0.000674      0.001466     -0.004263
      9.43969      9.43452      6.77473        -0.002242     -0.001899     -0.002759
      1.88598     -0.05348      9.16317        -0.000463      0.000151     -0.004040
      1.88933      3.82872      9.16214         0.000172      0.000466     -0.000944
      1.90072      7.54656      9.15590         0.008653      0.000175     -0.003221
      5.65885     -0.02732      9.17721         0.000086      0.010770      0.001058
      5.66227      3.80095      9.17710        -0.004241     -0.010420      0.001062
      5.66171      7.54733      9.16174        -0.003234     -0.000372      0.007379
      9.43182     -0.05464      9.16220         0.001788     -0.000225     -0.000029
      9.43494      3.82740      9.16302         0.005133      0.000166     -0.003130
      9.42102      7.54891      9.15570        -0.005658     -0.000240     -0.001518
     -0.00122      0.02712      7.55459        -0.000298     -0.006921     -0.000234
      0.00088      3.74678      7.55453         0.005319      0.007568      0.000523
      0.00006      7.54769      7.57204         0.003510     -0.000133      0.000312
      3.77146      0.01280      7.60533         0.007018     -0.002598     -0.002140
      3.77486      3.76071      7.60537         0.005666      0.002149     -0.004910
      3.77740      7.54771      7.59466        -0.000882     -0.000691     -0.001147
      7.54631      0.01309      7.60554        -0.007707     -0.001809     -0.005344
      7.54963      3.76075      7.60542        -0.008887      0.002958     -0.003669
      7.54554      7.54722      7.59423        -0.003624      0.000135     -0.000667
 -----------------------------------------------------------------------------------
    total drift:                                0.001336     -0.003713     -0.208880


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02002850 eV

  energy  without entropy=    -1173.02002850  energy(sigma->0) =    -1173.02002850
 
 d Force = 0.2076186E-05[-0.265E-06, 0.442E-05]  d Energy = 0.2260131E-05-0.184E-06
 d Force = 0.1012240E+00[ 0.101E+00, 0.101E+00]  d Ewald  = 0.1012237E+00 0.330E-06


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


    POTLOK:  cpu time    2.7304: real time    2.7729


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0587
    FEWALD:  cpu time    0.0142: real time    0.0144

 real space projection operators:
  total allocation   :      26258.98 KBytes
  max/ min on nodes  :       2196.20       2175.48

    ORTHCH:  cpu time    0.3330: real time    0.3410
     LOOP+:  cpu time  314.1214: real time  319.2817


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


    POTLOK:  cpu time    0.3202: real time    0.3231
    SETDIJ:  cpu time    2.4544: real time    2.4572
     EDDAV:  cpu time   58.3228: real time   59.0909
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1208
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2198: real time   61.9943

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.2034845E-02  (-0.9459304E-02)
 number of electron     851.9999765 magnetization       3.9999991
 augmentation part      163.9579515 magnetization       0.8749034

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.65055587
  -Hartree energ DENC   =    -26138.79894810
  -exchange      EXHF   =      2657.72701418
  -V(xc)+E(xc)   XCENC  =      3212.53589054
  PAW double counting   =    103452.01893719  -102499.96647393
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70097736
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01799047 eV

  energy without entropy =    -1173.01799047  energy(sigma->0) =    -1173.01799047
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3208
    SETDIJ:  cpu time    2.4525: real time    2.4664
     EDDAV:  cpu time   58.3672: real time   60.1863
       DOS:  cpu time    0.0013: real time    0.0013
    CHARGE:  cpu time    0.1452: real time    0.1507
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.2863: real time   63.1267

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.2103260E-02  (-0.1041929E-02)
 number of electron     851.9999765 magnetization       3.9999991
 augmentation part      163.9575306 magnetization       0.8748738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.65055587
  -Hartree energ DENC   =    -26138.79791221
  -exchange      EXHF   =      2657.72970068
  -V(xc)+E(xc)   XCENC  =      3212.53655131
  PAW double counting   =    103452.59625780  -102500.54275499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70850335
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02009373 eV

  energy without entropy =    -1173.02009373  energy(sigma->0) =    -1173.02009373
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3189: real time    0.3232
    SETDIJ:  cpu time    2.4156: real time    2.4450
     EDDAV:  cpu time   58.8489: real time   59.6435
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1233: real time    0.1233
    MIXING:  cpu time    0.0014: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.7091: real time   62.5374

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.1487716E-03  (-0.1078840E-03)
 number of electron     851.9999765 magnetization       3.9999991
 augmentation part      163.9572043 magnetization       0.8748278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.65055587
  -Hartree energ DENC   =    -26138.81830819
  -exchange      EXHF   =      2657.73132004
  -V(xc)+E(xc)   XCENC  =      3212.53692137
  PAW double counting   =    103453.20441212  -102501.14835403
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69280083
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02024250 eV

  energy without entropy =    -1173.02024250  energy(sigma->0) =    -1173.02024250
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     36(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3266: real time    0.3270
    SETDIJ:  cpu time    2.4435: real time    2.4443
     EDDAV:  cpu time   58.3499: real time   59.2443
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.1208: real time   62.0166

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.8518633E-05  (-0.7184261E-05)
 number of electron     851.9999765 magnetization       3.9999991
 augmentation part      163.9572043 magnetization       0.8748278

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.65055587
  -Hartree energ DENC   =    -26138.83285375
  -exchange      EXHF   =      2657.73199337
  -V(xc)+E(xc)   XCENC  =      3212.53721043
  PAW double counting   =    103453.59606772  -102501.53575439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68346439
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02023399 eV

  energy without entropy =    -1173.02023399  energy(sigma->0) =    -1173.02023399
  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 -72.2270       2 -72.2271       3 -72.4465       4 -72.5260       5 -72.5258
       6 -72.4466       7 -72.5262       8 -72.5254       9 -72.0776      10 -72.0775
      11 -72.2674      12 -72.5213      13 -72.5208      14 -72.5191      15 -72.5211
      16 -72.5214      17 -72.5195      18 -72.4990      19 -72.4978      20 -72.5036
      21 -72.5183      22 -72.5183      23 -72.5037      24 -72.4988      25 -72.4994
      26 -72.5048      27 -72.5498      28 -72.5061      29 -72.5061      30 -72.5558
      31 -72.5162      32 -72.5159      33 -72.5499      34 -72.5065      35 -72.5057
      36 -65.0339      37 -64.1850      38 -64.1856      39 -64.2564      40 -64.2058
      41 -64.2102      42 -64.2579      43 -64.2101      44 -64.2061      45 -63.8952
      46 -63.8944      47 -63.7956      48 -64.2622      49 -64.2614      50 -64.2143
      51 -64.2614      52 -64.2621      53 -64.2155      54 -65.2035      55 -64.1476
      56 -64.1469      57 -64.3540      58 -64.1796      59 -64.1808      60 -64.3542
      61 -64.1814      62 -64.1791      63 -65.0982      64 -64.1903      65 -64.1914
      66 -64.3616      67 -64.1869      68 -64.1859      69 -65.0984      70 -64.1913
      71 -64.1892      72 -64.1801      73 -64.1790      74 -64.1656      75 -64.2023
      76 -64.2022      77 -64.1821      78 -64.1797      79 -64.1807      80 -64.1660
      81 -64.3754      82 -64.2311      83 -64.2334      84 -64.2698      85 -64.2319
      86 -64.2301      87 -64.3752      88 -64.2346      89 -64.2332      90 -64.1726
      91 -64.1639      92 -64.1585      93 -64.1535      94 -64.1538      95 -64.1730
      96 -64.1629      97 -64.1708      98 -64.1589      99 -64.1075     100 -64.1060
     101 -64.1413     102 -64.1812     103 -64.1804     104 -64.1683     105 -64.1807
     106 -64.1830     107 -64.1767
 
 
 
 E-fermi :   2.3964     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3964427530

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5265      1.00000
      2     -58.5069      1.00000
      3     -58.5027      1.00000
      4     -58.5017      1.00000
      5     -58.5016      1.00000
      6     -58.4983      1.00000
      7     -58.4931      1.00000
      8     -58.4914      1.00000
      9     -58.4873      1.00000
     10     -58.4838      1.00000
     11     -58.4828      1.00000
     12     -58.4800      1.00000
     13     -58.4784      1.00000
     14     -58.4782      1.00000
     15     -58.4757      1.00000
     16     -58.4746      1.00000
     17     -58.4729      1.00000
     18     -58.4681      1.00000
     19     -58.4673      1.00000
     20     -58.4671      1.00000
     21     -58.4635      1.00000
     22     -58.4590      1.00000
     23     -58.4566      1.00000
     24     -58.4541      1.00000
     25     -58.4524      1.00000
     26     -58.4513      1.00000
     27     -58.4488      1.00000
     28     -58.4483      1.00000
     29     -58.4024      1.00000
     30     -58.4013      1.00000
     31     -58.2513      1.00000
     32     -58.2053      1.00000
     33     -58.2037      1.00000
     34     -58.0611      1.00000
     35     -58.0604      1.00000
     36     -33.3324      1.00000
     37     -33.3249      1.00000
     38     -33.3238      1.00000
     39     -33.3179      1.00000
     40     -33.3128      1.00000
     41     -33.3070      1.00000
     42     -33.2888      1.00000
     43     -33.2887      1.00000
     44     -33.2839      1.00000
     45     -33.2650      1.00000
     46     -33.2609      1.00000
     47     -33.2570      1.00000
     48     -33.2533      1.00000
     49     -33.2411      1.00000
     50     -33.2407      1.00000
     51     -33.2378      1.00000
     52     -33.2326      1.00000
     53     -33.2285      1.00000
     54     -33.2119      1.00000
     55     -33.2095      1.00000
     56     -33.2062      1.00000
     57     -33.1955      1.00000
     58     -33.1929      1.00000
     59     -33.1907      1.00000
     60     -33.1802      1.00000
     61     -33.1782      1.00000
     62     -33.1721      1.00000
     63     -33.1449      1.00000
     64     -33.1424      1.00000
     65     -33.1344      1.00000
     66     -33.1315      1.00000
     67     -33.1304      1.00000
     68     -33.1261      1.00000
     69     -33.1195      1.00000
     70     -33.1186      1.00000
     71     -33.1137      1.00000
     72     -33.1087      1.00000
     73     -33.1076      1.00000
     74     -33.1040      1.00000
     75     -33.1038      1.00000
     76     -33.1018      1.00000
     77     -33.1010      1.00000
     78     -33.0937      1.00000
     79     -33.0907      1.00000
     80     -33.0902      1.00000
     81     -33.0898      1.00000
     82     -33.0865      1.00000
     83     -33.0833      1.00000
     84     -33.0812      1.00000
     85     -33.0808      1.00000
     86     -33.0722      1.00000
     87     -33.0706      1.00000
     88     -33.0703      1.00000
     89     -33.0518      1.00000
     90     -33.0494      1.00000
     91     -33.0457      1.00000
     92     -33.0436      1.00000
     93     -33.0402      1.00000
     94     -33.0380      1.00000
     95     -33.0346      1.00000
     96     -33.0269      1.00000
     97     -33.0203      1.00000
     98     -33.0196      1.00000
     99     -33.0138      1.00000
    100     -33.0042      1.00000
    101     -33.0001      1.00000
    102     -33.0000      1.00000
    103     -32.9913      1.00000
    104     -32.9864      1.00000
    105     -32.9860      1.00000
    106     -32.9805      1.00000
    107     -32.9757      1.00000
    108     -32.9740      1.00000
    109     -32.9730      1.00000
    110     -32.9717      1.00000
    111     -32.9695      1.00000
    112     -32.9633      1.00000
    113     -32.9610      1.00000
    114     -32.9525      1.00000
    115     -32.9519      1.00000
    116     -32.9517      1.00000
    117     -32.9517      1.00000
    118     -32.9496      1.00000
    119     -32.9373      1.00000
    120     -32.9358      1.00000
    121     -32.9329      1.00000
    122     -32.9240      1.00000
    123     -32.9178      1.00000
    124     -32.9125      1.00000
    125     -32.9122      1.00000
    126     -32.9041      1.00000
    127     -32.8991      1.00000
    128     -32.8980      1.00000
    129     -32.8943      1.00000
    130     -32.8323      1.00000
    131     -32.8107      1.00000
    132     -32.7998      1.00000
    133     -32.7496      1.00000
    134     -32.7434      1.00000
    135     -32.6914      1.00000
    136     -32.6839      1.00000
    137     -32.6335      1.00000
    138     -32.6314      1.00000
    139     -32.6281      1.00000
    140     -32.6178      1.00000
    141     -17.4134      1.00000
    142     -17.1338      1.00000
    143     -17.0683      1.00000
    144     -17.0125      1.00000
    145     -16.8809      1.00000
    146     -16.8133      1.00000
    147     -16.7549      1.00000
    148     -16.7512      1.00000
    149     -16.6754      1.00000
    150     -16.6192      1.00000
    151     -16.6167      1.00000
    152     -16.5803      1.00000
    153     -16.5523      1.00000
    154     -16.4053      1.00000
    155     -16.3214      1.00000
    156     -16.3209      1.00000
    157     -16.2593      1.00000
    158     -16.2575      1.00000
    159     -16.1062      1.00000
    160     -16.0888      1.00000
    161     -16.0360      1.00000
    162     -16.0151      1.00000
    163     -16.0085      1.00000
    164     -15.9970      1.00000
    165     -15.9862      1.00000
    166     -15.9846      1.00000
    167     -15.9777      1.00000
    168     -15.9655      1.00000
    169     -15.9543      1.00000
    170     -15.9414      1.00000
    171     -15.9275      1.00000
    172     -15.9124      1.00000
    173     -15.9120      1.00000
    174     -15.9036      1.00000
    175     -15.8954      1.00000
    176     -15.8932      1.00000
    177     -15.8856      1.00000
    178     -15.8648      1.00000
    179     -15.8562      1.00000
    180     -15.8372      1.00000
    181     -15.8119      1.00000
    182     -15.7626      1.00000
    183     -15.7560      1.00000
    184     -15.7291      1.00000
    185     -15.6957      1.00000
    186     -15.6927      1.00000
    187     -15.6830      1.00000
    188     -15.6654      1.00000
    189     -15.6407      1.00000
    190     -15.6336      1.00000
    191     -15.6313      1.00000
    192     -15.6046      1.00000
    193     -15.5974      1.00000
    194     -15.5949      1.00000
    195     -15.5703      1.00000
    196     -15.5680      1.00000
    197     -15.5521      1.00000
    198     -15.5497      1.00000
    199     -15.5486      1.00000
    200     -15.5370      1.00000
    201     -15.5269      1.00000
    202     -15.5035      1.00000
    203     -15.4981      1.00000
    204     -15.4935      1.00000
    205     -15.4862      1.00000
    206     -15.4341      1.00000
    207     -15.4113      1.00000
    208     -15.4035      1.00000
    209     -15.3912      1.00000
    210     -15.3805      1.00000
    211     -15.1434      1.00000
    212     -15.0421      1.00000
    213      -3.0783      1.00000
    214      -3.0630      1.00000
    215      -3.0493      1.00000
    216      -3.0366      1.00000
    217      -3.0282      1.00000
    218      -3.0195      1.00000
    219      -2.9967      1.00000
    220      -2.9954      1.00000
    221      -2.9812      1.00000
    222      -2.9678      1.00000
    223      -2.9597      1.00000
    224      -2.9512      1.00000
    225      -2.9437      1.00000
    226      -2.9320      1.00000
    227      -2.9291      1.00000
    228      -2.9208      1.00000
    229      -2.8810      1.00000
    230      -2.8562      1.00000
    231      -2.8402      1.00000
    232      -2.8339      1.00000
    233      -2.7342      1.00000
    234      -2.7127      1.00000
    235      -2.6409      1.00000
    236      -2.6054      1.00000
    237      -2.5369      1.00000
    238      -2.4903      1.00000
    239      -2.4465      1.00000
    240      -2.4046      1.00000
    241      -2.3683      1.00000
    242      -2.3021      1.00000
    243      -2.2639      1.00000
    244      -2.2529      1.00000
    245      -2.2063      1.00000
    246      -2.0989      1.00000
    247      -2.0755      1.00000
    248      -2.0533      1.00000
    249      -2.0335      1.00000
    250      -2.0298      1.00000
    251      -1.9949      1.00000
    252      -1.9686      1.00000
    253      -1.9592      1.00000
    254      -1.9504      1.00000
    255      -1.9452      1.00000
    256      -1.9340      1.00000
    257      -1.9324      1.00000
    258      -1.9228      1.00000
    259      -1.9104      1.00000
    260      -1.9072      1.00000
    261      -1.8924      1.00000
    262      -1.8833      1.00000
    263      -1.8789      1.00000
    264      -1.8744      1.00000
    265      -1.8475      1.00000
    266      -1.8325      1.00000
    267      -1.8106      1.00000
    268      -1.8105      1.00000
    269      -1.8062      1.00000
    270      -1.7569      1.00000
    271      -1.7295      1.00000
    272      -1.6852      1.00000
    273      -1.6613      1.00000
    274      -1.6602      1.00000
    275      -1.6194      1.00000
    276      -1.5265      1.00000
    277      -1.5183      1.00000
    278      -1.4868      1.00000
    279      -1.4813      1.00000
    280      -1.4697      1.00000
    281      -1.4669      1.00000
    282      -1.4261      1.00000
    283      -1.4165      1.00000
    284      -1.3991      1.00000
    285      -1.3624      1.00000
    286      -1.3565      1.00000
    287      -1.3180      1.00000
    288      -1.3129      1.00000
    289      -1.2975      1.00000
    290      -1.2829      1.00000
    291      -1.2806      1.00000
    292      -1.2569      1.00000
    293      -1.2362      1.00000
    294      -1.2188      1.00000
    295      -1.2162      1.00000
    296      -1.2150      1.00000
    297      -1.1934      1.00000
    298      -1.1736      1.00000
    299      -1.1732      1.00000
    300      -1.1532      1.00000
    301      -1.1421      1.00000
    302      -1.1316      1.00000
    303      -1.1273      1.00000
    304      -1.1229      1.00000
    305      -1.1197      1.00000
    306      -1.0947      1.00000
    307      -1.0936      1.00000
    308      -1.0910      1.00000
    309      -1.0870      1.00000
    310      -1.0550      1.00000
    311      -1.0546      1.00000
    312      -1.0470      1.00000
    313      -1.0321      1.00000
    314      -1.0313      1.00000
    315      -1.0063      1.00000
    316      -1.0045      1.00000
    317      -0.9992      1.00000
    318      -0.9638      1.00000
    319      -0.9306      1.00000
    320      -0.8632      1.00000
    321      -0.8384      1.00000
    322      -0.8295      1.00000
    323      -0.8289      1.00000
    324      -0.7413      1.00000
    325      -0.7272      1.00000
    326      -0.7245      1.00000
    327      -0.5158      1.00000
    328      -0.5047      1.00000
    329      -0.4846      1.00000
    330      -0.3891      1.00000
    331      -0.2991      1.00000
    332      -0.2525      1.00000
    333      -0.2485      1.00000
    334      -0.2307      1.00000
    335      -0.1840      1.00000
    336      -0.1738      1.00000
    337      -0.1471      1.00000
    338      -0.1464      1.00000
    339      -0.1336      1.00000
    340      -0.1323      1.00000
    341      -0.1295      1.00000
    342      -0.1231      1.00000
    343      -0.1231      1.00000
    344      -0.1081      1.00000
    345      -0.1002      1.00000
    346      -0.0326      1.00000
    347      -0.0022      1.00000
    348       0.0025      1.00000
    349       0.0439      1.00000
    350       0.1126      1.00000
    351       0.2107      1.00000
    352       0.3095      1.00000
    353       0.3287      1.00000
    354       0.3674      1.00000
    355       0.3758      1.00000
    356       0.3884      1.00000
    357       0.4123      1.00000
    358       0.4169      1.00000
    359       0.4493      1.00000
    360       0.4531      1.00000
    361       0.4538      1.00000
    362       0.4645      1.00000
    363       0.4849      1.00000
    364       0.5122      1.00000
    365       0.5302      1.00000
    366       0.5372      1.00000
    367       0.5476      1.00000
    368       0.5669      1.00000
    369       0.6041      1.00000
    370       0.6414      1.00000
    371       0.6508      1.00000
    372       0.6824      1.00000
    373       0.6952      1.00000
    374       0.7429      1.00000
    375       0.7492      1.00000
    376       0.7853      1.00000
    377       0.8627      1.00000
    378       0.8655      1.00000
    379       0.9678      1.00000
    380       1.0111      1.00000
    381       1.0703      1.00000
    382       1.0881      1.00000
    383       1.0952      1.00000
    384       1.1092      1.00000
    385       1.1540      1.00000
    386       1.1725      1.00000
    387       1.1772      1.00000
    388       1.2170      1.00000
    389       1.2410      1.00000
    390       1.2523      1.00000
    391       1.2575      1.00000
    392       1.2600      1.00000
    393       1.2695      1.00000
    394       1.2784      1.00000
    395       1.2839      1.00000
    396       1.3054      1.00000
    397       1.3075      1.00000
    398       1.3254      1.00000
    399       1.3458      1.00000
    400       1.3695      1.00000
    401       1.3753      1.00000
    402       1.3797      1.00000
    403       1.4056      1.00000
    404       1.4180      1.00000
    405       1.4252      1.00000
    406       1.4434      1.00000
    407       1.4544      1.00000
    408       1.4547      1.00000
    409       1.5002      1.00000
    410       1.5242      1.00000
    411       1.5653      1.00000
    412       1.6374      1.00000
    413       1.6556      1.00000
    414       1.6732      1.00000
    415       1.7566      1.00000
    416       1.8384      1.00000
    417       1.8644      1.00000
    418       1.8678      1.00000
    419       1.8928      1.00000
    420       1.9083      1.00000
    421       1.9137      1.00000
    422       1.9445      1.00000
    423       2.0021      1.00000
    424       2.0102      1.00000
    425       2.0279      1.00000
    426       2.0311      1.00000
    427       2.0401      1.00000
    428       2.0487      1.00000
    429       5.9134      0.00000
    430       6.2810      0.00000
    431       6.3523      0.00000
    432       6.7145      0.00000
    433       6.8156      0.00000
    434       6.8414      0.00000
    435       6.8452      0.00000
    436       6.8895      0.00000
    437       6.9063      0.00000
    438       6.9111      0.00000
    439       6.9130      0.00000
    440       6.9257      0.00000
    441       7.0021      0.00000
    442       7.0051      0.00000
    443       7.0299      0.00000
    444       7.0359      0.00000
    445       7.0370      0.00000
    446       7.0474      0.00000
    447       7.0723      0.00000
    448       7.0904      0.00000
    449       7.1117      0.00000
    450       7.1195      0.00000
    451       7.1229      0.00000
    452       7.1298      0.00000
    453       7.1443      0.00000
    454       7.1571      0.00000
    455       7.1921      0.00000
    456       7.2059      0.00000
    457       7.2087      0.00000
    458       7.2179      0.00000
    459       7.2191      0.00000
    460       7.2579      0.00000
    461       7.2607      0.00000
    462       7.2713      0.00000
    463       7.2929      0.00000
    464       7.3199      0.00000
    465       7.3382      0.00000
    466       7.3426      0.00000
    467       7.3488      0.00000
    468       7.3826      0.00000
    469       7.3862      0.00000
    470       7.4301      0.00000
    471       7.4398      0.00000
    472       7.4403      0.00000
    473       7.4564      0.00000
    474       7.4572      0.00000
    475       7.4607      0.00000
    476       7.4667      0.00000
    477       7.4712      0.00000
    478       7.4807      0.00000
    479       7.4923      0.00000
    480       7.4962      0.00000
    481       7.5176      0.00000
    482       7.5289      0.00000
    483       7.5313      0.00000
    484       7.5379      0.00000
    485       7.5463      0.00000
    486       7.5691      0.00000
    487       7.6178      0.00000
    488       7.6266      0.00000
    489       7.6685      0.00000
    490       7.6797      0.00000
    491       7.7133      0.00000
    492       7.7267      0.00000
    493       7.7660      0.00000
    494       7.7663      0.00000
    495       7.7864      0.00000
    496       7.8054      0.00000
    497       7.8382      0.00000
    498       7.8642      0.00000
    499       7.8757      0.00000
    500       7.9042      0.00000
    501       7.9084      0.00000
    502       7.9472      0.00000
    503       7.9657      0.00000
    504       7.9827      0.00000
    505       7.9850      0.00000
    506       8.0399      0.00000
    507       8.0580      0.00000
    508       8.1547      0.00000
    509       8.1825      0.00000
    510       8.1853      0.00000
    511       8.2426      0.00000
    512       8.2565      0.00000
    513       8.3096      0.00000
    514       8.3485      0.00000
    515       8.3545      0.00000
    516       8.3619      0.00000
    517       8.3934      0.00000
    518       8.3953      0.00000
    519       8.4013      0.00000
    520       8.4081      0.00000
    521       8.4192      0.00000
    522       8.4347      0.00000
    523       8.4698      0.00000
    524       8.4884      0.00000
    525       8.4970      0.00000
    526       8.5254      0.00000
    527       8.5391      0.00000
    528       8.6111      0.00000
    529       8.6370      0.00000
    530       8.6395      0.00000
    531       8.6859      0.00000
    532       8.7366      0.00000
    533       8.7704      0.00000
    534       8.7733      0.00000
    535       8.8399      0.00000
    536       8.9153      0.00000
    537       9.0744      0.00000
    538       9.0851      0.00000
    539       9.0997      0.00000
    540       9.1368      0.00000
    541       9.1404      0.00000
    542       9.2092      0.00000
    543       9.2105      0.00000
    544       9.2525      0.00000
    545       9.2554      0.00000
    546       9.5854      0.00000
    547       9.6386      0.00000
    548       9.6872      0.00000
    549       9.7405      0.00000
    550       9.7440      0.00000
    551       9.7610      0.00000
    552       9.7692      0.00000
    553       9.7997      0.00000
    554       9.8223      0.00000
    555       9.8401      0.00000
    556       9.8414      0.00000
    557       9.8562      0.00000
    558       9.8905      0.00000
    559       9.9445      0.00000
    560       9.9865      0.00000
    561       9.9894      0.00000
    562      10.0315      0.00000
    563      10.0361      0.00000
    564      10.0494      0.00000
    565      10.0606      0.00000
    566      10.0824      0.00000
    567      10.1060      0.00000
    568      10.1483      0.00000
 Fermi energy:         2.3964427530

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5511      1.00000
      2     -58.5505      1.00000
      3     -58.5291      1.00000
      4     -58.5077      1.00000
      5     -58.5029      1.00000
      6     -58.5010      1.00000
      7     -58.4946      1.00000
      8     -58.4931      1.00000
      9     -58.4885      1.00000
     10     -58.4864      1.00000
     11     -58.4841      1.00000
     12     -58.4807      1.00000
     13     -58.4797      1.00000
     14     -58.4794      1.00000
     15     -58.4771      1.00000
     16     -58.4763      1.00000
     17     -58.4739      1.00000
     18     -58.4698      1.00000
     19     -58.4692      1.00000
     20     -58.4690      1.00000
     21     -58.4645      1.00000
     22     -58.4618      1.00000
     23     -58.4598      1.00000
     24     -58.4557      1.00000
     25     -58.4545      1.00000
     26     -58.4536      1.00000
     27     -58.4507      1.00000
     28     -58.4502      1.00000
     29     -58.4423      1.00000
     30     -58.4420      1.00000
     31     -58.2527      1.00000
     32     -58.2031      1.00000
     33     -58.2017      1.00000
     34     -58.0922      1.00000
     35     -58.0917      1.00000
     36     -33.3424      1.00000
     37     -33.3336      1.00000
     38     -33.3272      1.00000
     39     -33.3256      1.00000
     40     -33.3167      1.00000
     41     -33.3162      1.00000
     42     -33.3133      1.00000
     43     -33.2931      1.00000
     44     -33.2866      1.00000
     45     -33.2690      1.00000
     46     -33.2674      1.00000
     47     -33.2642      1.00000
     48     -33.2637      1.00000
     49     -33.2481      1.00000
     50     -33.2480      1.00000
     51     -33.2441      1.00000
     52     -33.2399      1.00000
     53     -33.2382      1.00000
     54     -33.2204      1.00000
     55     -33.2185      1.00000
     56     -33.2095      1.00000
     57     -33.2037      1.00000
     58     -33.2005      1.00000
     59     -33.1971      1.00000
     60     -33.1884      1.00000
     61     -33.1821      1.00000
     62     -33.1782      1.00000
     63     -33.1664      1.00000
     64     -33.1476      1.00000
     65     -33.1418      1.00000
     66     -33.1394      1.00000
     67     -33.1368      1.00000
     68     -33.1319      1.00000
     69     -33.1313      1.00000
     70     -33.1277      1.00000
     71     -33.1193      1.00000
     72     -33.1173      1.00000
     73     -33.1132      1.00000
     74     -33.1105      1.00000
     75     -33.1101      1.00000
     76     -33.1092      1.00000
     77     -33.1069      1.00000
     78     -33.1043      1.00000
     79     -33.0965      1.00000
     80     -33.0963      1.00000
     81     -33.0959      1.00000
     82     -33.0936      1.00000
     83     -33.0919      1.00000
     84     -33.0916      1.00000
     85     -33.0876      1.00000
     86     -33.0853      1.00000
     87     -33.0795      1.00000
     88     -33.0779      1.00000
     89     -33.0593      1.00000
     90     -33.0553      1.00000
     91     -33.0531      1.00000
     92     -33.0502      1.00000
     93     -33.0479      1.00000
     94     -33.0419      1.00000
     95     -33.0404      1.00000
     96     -33.0385      1.00000
     97     -33.0345      1.00000
     98     -33.0269      1.00000
     99     -33.0257      1.00000
    100     -33.0202      1.00000
    101     -33.0077      1.00000
    102     -33.0056      1.00000
    103     -32.9966      1.00000
    104     -32.9950      1.00000
    105     -32.9919      1.00000
    106     -32.9912      1.00000
    107     -32.9884      1.00000
    108     -32.9821      1.00000
    109     -32.9804      1.00000
    110     -32.9768      1.00000
    111     -32.9754      1.00000
    112     -32.9716      1.00000
    113     -32.9640      1.00000
    114     -32.9637      1.00000
    115     -32.9591      1.00000
    116     -32.9582      1.00000
    117     -32.9577      1.00000
    118     -32.9575      1.00000
    119     -32.9483      1.00000
    120     -32.9408      1.00000
    121     -32.9353      1.00000
    122     -32.9288      1.00000
    123     -32.9182      1.00000
    124     -32.9176      1.00000
    125     -32.9165      1.00000
    126     -32.9128      1.00000
    127     -32.9079      1.00000
    128     -32.9069      1.00000
    129     -32.8993      1.00000
    130     -32.8326      1.00000
    131     -32.8099      1.00000
    132     -32.7998      1.00000
    133     -32.7666      1.00000
    134     -32.7555      1.00000
    135     -32.7178      1.00000
    136     -32.6992      1.00000
    137     -32.6579      1.00000
    138     -32.6556      1.00000
    139     -32.6433      1.00000
    140     -32.6327      1.00000
    141     -17.2058      1.00000
    142     -16.8384      1.00000
    143     -16.8260      1.00000
    144     -16.8030      1.00000
    145     -16.7478      1.00000
    146     -16.6195      1.00000
    147     -16.5900      1.00000
    148     -16.5848      1.00000
    149     -16.5449      1.00000
    150     -16.5269      1.00000
    151     -16.4536      1.00000
    152     -16.3056      1.00000
    153     -16.3055      1.00000
    154     -16.2466      1.00000
    155     -16.1765      1.00000
    156     -16.0957      1.00000
    157     -16.0077      1.00000
    158     -16.0027      1.00000
    159     -15.9960      1.00000
    160     -15.9760      1.00000
    161     -15.9757      1.00000
    162     -15.9635      1.00000
    163     -15.9601      1.00000
    164     -15.9581      1.00000
    165     -15.9442      1.00000
    166     -15.9295      1.00000
    167     -15.9256      1.00000
    168     -15.9189      1.00000
    169     -15.9062      1.00000
    170     -15.9030      1.00000
    171     -15.8973      1.00000
    172     -15.8891      1.00000
    173     -15.8837      1.00000
    174     -15.8755      1.00000
    175     -15.8625      1.00000
    176     -15.8224      1.00000
    177     -15.8077      1.00000
    178     -15.7459      1.00000
    179     -15.7411      1.00000
    180     -15.7134      1.00000
    181     -15.6944      1.00000
    182     -15.6839      1.00000
    183     -15.6731      1.00000
    184     -15.6589      1.00000
    185     -15.6278      1.00000
    186     -15.6251      1.00000
    187     -15.6040      1.00000
    188     -15.5959      1.00000
    189     -15.5930      1.00000
    190     -15.5781      1.00000
    191     -15.5607      1.00000
    192     -15.5551      1.00000
    193     -15.5511      1.00000
    194     -15.5400      1.00000
    195     -15.5344      1.00000
    196     -15.5235      1.00000
    197     -15.5132      1.00000
    198     -15.4928      1.00000
    199     -15.4916      1.00000
    200     -15.4725      1.00000
    201     -15.4690      1.00000
    202     -15.4228      1.00000
    203     -15.4098      1.00000
    204     -15.3857      1.00000
    205     -15.3745      1.00000
    206     -15.3731      1.00000
    207     -15.0319      1.00000
    208     -15.0147      1.00000
    209     -14.8187      1.00000
    210     -14.6271      1.00000
    211     -14.6132      1.00000
    212     -14.4914      1.00000
    213      -3.0523      1.00000
    214      -3.0437      1.00000
    215      -3.0298      1.00000
    216      -3.0238      1.00000
    217      -3.0221      1.00000
    218      -3.0101      1.00000
    219      -2.9834      1.00000
    220      -2.9767      1.00000
    221      -2.9728      1.00000
    222      -2.9496      1.00000
    223      -2.9479      1.00000
    224      -2.9353      1.00000
    225      -2.9194      1.00000
    226      -2.9137      1.00000
    227      -2.8887      1.00000
    228      -2.8664      1.00000
    229      -2.8363      1.00000
    230      -2.8222      1.00000
    231      -2.8079      1.00000
    232      -2.7116      1.00000
    233      -2.7063      1.00000
    234      -2.5720      1.00000
    235      -2.5502      1.00000
    236      -2.4325      1.00000
    237      -2.3862      1.00000
    238      -2.3845      1.00000
    239      -2.3828      1.00000
    240      -2.3776      1.00000
    241      -2.2847      1.00000
    242      -2.2257      1.00000
    243      -2.2245      1.00000
    244      -2.2225      1.00000
    245      -2.0886      1.00000
    246      -2.0303      1.00000
    247      -1.9873      1.00000
    248      -1.9532      1.00000
    249      -1.9478      1.00000
    250      -1.9465      1.00000
    251      -1.9383      1.00000
    252      -1.9266      1.00000
    253      -1.9241      1.00000
    254      -1.9181      1.00000
    255      -1.9103      1.00000
    256      -1.9062      1.00000
    257      -1.9027      1.00000
    258      -1.8799      1.00000
    259      -1.8794      1.00000
    260      -1.8446      1.00000
    261      -1.8158      1.00000
    262      -1.8146      1.00000
    263      -1.8139      1.00000
    264      -1.7985      1.00000
    265      -1.7687      1.00000
    266      -1.7580      1.00000
    267      -1.7334      1.00000
    268      -1.6905      1.00000
    269      -1.6578      1.00000
    270      -1.6529      1.00000
    271      -1.6344      1.00000
    272      -1.6308      1.00000
    273      -1.6235      1.00000
    274      -1.5041      1.00000
    275      -1.4562      1.00000
    276      -1.4349      1.00000
    277      -1.4069      1.00000
    278      -1.3777      1.00000
    279      -1.3697      1.00000
    280      -1.3504      1.00000
    281      -1.3330      1.00000
    282      -1.3173      1.00000
    283      -1.2872      1.00000
    284      -1.2866      1.00000
    285      -1.2741      1.00000
    286      -1.2687      1.00000
    287      -1.2560      1.00000
    288      -1.2459      1.00000
    289      -1.2310      1.00000
    290      -1.2221      1.00000
    291      -1.2180      1.00000
    292      -1.2150      1.00000
    293      -1.1918      1.00000
    294      -1.1803      1.00000
    295      -1.1664      1.00000
    296      -1.1443      1.00000
    297      -1.1427      1.00000
    298      -1.1356      1.00000
    299      -1.1208      1.00000
    300      -1.1183      1.00000
    301      -1.0854      1.00000
    302      -1.0790      1.00000
    303      -1.0784      1.00000
    304      -1.0690      1.00000
    305      -1.0429      1.00000
    306      -1.0378      1.00000
    307      -1.0367      1.00000
    308      -1.0283      1.00000
    309      -1.0145      1.00000
    310      -1.0065      1.00000
    311      -0.9959      1.00000
    312      -0.9879      1.00000
    313      -0.9322      1.00000
    314      -0.9112      1.00000
    315      -0.9106      1.00000
    316      -0.8852      1.00000
    317      -0.8683      1.00000
    318      -0.8220      1.00000
    319      -0.8208      1.00000
    320      -0.7635      1.00000
    321      -0.7371      1.00000
    322      -0.6907      1.00000
    323      -0.5870      1.00000
    324      -0.5734      1.00000
    325      -0.5591      1.00000
    326      -0.3507      1.00000
    327      -0.2707      1.00000
    328      -0.2459      1.00000
    329      -0.2404      1.00000
    330      -0.2185      1.00000
    331      -0.2092      1.00000
    332      -0.1820      1.00000
    333      -0.1663      1.00000
    334      -0.1375      1.00000
    335      -0.1286      1.00000
    336      -0.1271      1.00000
    337      -0.1240      1.00000
    338      -0.1206      1.00000
    339      -0.1144      1.00000
    340      -0.0976      1.00000
    341      -0.0369      1.00000
    342      -0.0152      1.00000
    343       0.0184      1.00000
    344       0.0416      1.00000
    345       0.0944      1.00000
    346       0.1570      1.00000
    347       0.2073      1.00000
    348       0.3389      1.00000
    349       0.3805      1.00000
    350       0.3984      1.00000
    351       0.4266      1.00000
    352       0.4472      1.00000
    353       0.4483      1.00000
    354       0.4510      1.00000
    355       0.4527      1.00000
    356       0.4689      1.00000
    357       0.4870      1.00000
    358       0.4916      1.00000
    359       0.5382      1.00000
    360       0.5463      1.00000
    361       0.5559      1.00000
    362       0.5709      1.00000
    363       0.5893      1.00000
    364       0.6197      1.00000
    365       0.6680      1.00000
    366       0.6972      1.00000
    367       0.7145      1.00000
    368       0.7186      1.00000
    369       0.7895      1.00000
    370       0.7947      1.00000
    371       0.7976      1.00000
    372       0.8676      1.00000
    373       0.8716      1.00000
    374       0.9300      1.00000
    375       0.9699      1.00000
    376       1.0782      1.00000
    377       1.1009      1.00000
    378       1.1391      1.00000
    379       1.1677      1.00000
    380       1.1729      1.00000
    381       1.1770      1.00000
    382       1.2012      1.00000
    383       1.2362      1.00000
    384       1.2619      1.00000
    385       1.2620      1.00000
    386       1.2640      1.00000
    387       1.2713      1.00000
    388       1.2842      1.00000
    389       1.3001      1.00000
    390       1.3221      1.00000
    391       1.3247      1.00000
    392       1.3290      1.00000
    393       1.3308      1.00000
    394       1.3589      1.00000
    395       1.3779      1.00000
    396       1.3818      1.00000
    397       1.3904      1.00000
    398       1.4155      1.00000
    399       1.4532      1.00000
    400       1.4729      1.00000
    401       1.4767      1.00000
    402       1.5084      1.00000
    403       1.5456      1.00000
    404       1.5520      1.00000
    405       1.5826      1.00000
    406       1.5967      1.00000
    407       1.6283      1.00000
    408       1.6932      1.00000
    409       1.7028      1.00000
    410       1.7252      1.00000
    411       1.7782      1.00000
    412       1.8527      1.00000
    413       1.8655      1.00000
    414       1.9087      1.00000
    415       1.9122      1.00000
    416       1.9223      1.00000
    417       1.9995      1.00000
    418       2.0060      1.00000
    419       2.0134      1.00000
    420       2.0473      1.00000
    421       2.0949      1.00000
    422       2.0983      1.00000
    423       2.1212      1.00000
    424       2.1456      1.00000
    425       4.6867      0.00000
    426       4.7161      0.00000
    427       4.7570      0.00000
    428       4.7827      0.00000
    429       5.9122      0.00000
    430       6.2692      0.00000
    431       6.3737      0.00000
    432       6.7136      0.00000
    433       6.8101      0.00000
    434       6.8370      0.00000
    435       6.8510      0.00000
    436       6.8856      0.00000
    437       6.9077      0.00000
    438       6.9245      0.00000
    439       6.9258      0.00000
    440       6.9279      0.00000
    441       6.9959      0.00000
    442       7.0215      0.00000
    443       7.0278      0.00000
    444       7.0299      0.00000
    445       7.0430      0.00000
    446       7.0593      0.00000
    447       7.0791      0.00000
    448       7.0914      0.00000
    449       7.1168      0.00000
    450       7.1328      0.00000
    451       7.1336      0.00000
    452       7.1524      0.00000
    453       7.1565      0.00000
    454       7.1574      0.00000
    455       7.1929      0.00000
    456       7.2079      0.00000
    457       7.2178      0.00000
    458       7.2609      0.00000
    459       7.2621      0.00000
    460       7.2634      0.00000
    461       7.2714      0.00000
    462       7.2867      0.00000
    463       7.2878      0.00000
    464       7.3192      0.00000
    465       7.3412      0.00000
    466       7.3460      0.00000
    467       7.3460      0.00000
    468       7.3779      0.00000
    469       7.3909      0.00000
    470       7.4234      0.00000
    471       7.4410      0.00000
    472       7.4487      0.00000
    473       7.4589      0.00000
    474       7.4617      0.00000
    475       7.4683      0.00000
    476       7.4925      0.00000
    477       7.4972      0.00000
    478       7.5032      0.00000
    479       7.5092      0.00000
    480       7.5104      0.00000
    481       7.5159      0.00000
    482       7.5217      0.00000
    483       7.5385      0.00000
    484       7.5646      0.00000
    485       7.5707      0.00000
    486       7.6015      0.00000
    487       7.6615      0.00000
    488       7.6791      0.00000
    489       7.7067      0.00000
    490       7.7312      0.00000
    491       7.7646      0.00000
    492       7.7667      0.00000
    493       7.7691      0.00000
    494       7.7872      0.00000
    495       7.7891      0.00000
    496       7.8643      0.00000
    497       7.8723      0.00000
    498       7.8964      0.00000
    499       7.9046      0.00000
    500       7.9102      0.00000
    501       7.9185      0.00000
    502       7.9496      0.00000
    503       7.9956      0.00000
    504       8.0121      0.00000
    505       8.0507      0.00000
    506       8.0648      0.00000
    507       8.1572      0.00000
    508       8.1897      0.00000
    509       8.2072      0.00000
    510       8.2627      0.00000
    511       8.2640      0.00000
    512       8.3106      0.00000
    513       8.3268      0.00000
    514       8.3523      0.00000
    515       8.3546      0.00000
    516       8.3612      0.00000
    517       8.3976      0.00000
    518       8.4029      0.00000
    519       8.4052      0.00000
    520       8.4181      0.00000
    521       8.4252      0.00000
    522       8.4423      0.00000
    523       8.4717      0.00000
    524       8.4895      0.00000
    525       8.4983      0.00000
    526       8.5340      0.00000
    527       8.6140      0.00000
    528       8.6218      0.00000
    529       8.6635      0.00000
    530       8.6694      0.00000
    531       8.6887      0.00000
    532       8.7472      0.00000
    533       8.7755      0.00000
    534       8.7807      0.00000
    535       8.8483      0.00000
    536       8.9215      0.00000
    537       9.0736      0.00000
    538       9.0888      0.00000
    539       9.1137      0.00000
    540       9.1378      0.00000
    541       9.1407      0.00000
    542       9.2114      0.00000
    543       9.2194      0.00000
    544       9.2558      0.00000
    545       9.2859      0.00000
    546       9.6003      0.00000
    547       9.6383      0.00000
    548       9.7014      0.00000
    549       9.7467      0.00000
    550       9.7619      0.00000
    551       9.7718      0.00000
    552       9.7800      0.00000
    553       9.8127      0.00000
    554       9.8275      0.00000
    555       9.8439      0.00000
    556       9.8448      0.00000
    557       9.8556      0.00000
    558       9.8945      0.00000
    559       9.9610      0.00000
    560       9.9976      0.00000
    561      10.0138      0.00000
    562      10.0389      0.00000
    563      10.0432      0.00000
    564      10.0524      0.00000
    565      10.0657      0.00000
    566      10.0854      0.00000
    567      10.1086      0.00000
    568      10.1510      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
 -4.753 -19.266   0.013   0.012   0.000  -0.016  -0.011  -0.000
-19.266   7.222   0.007   0.003  -0.000   0.002   0.002   0.000
  0.013   0.007 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.003   0.013 -23.231   0.000  -0.010   7.603   0.000
  0.000  -0.000  -0.000   0.000 -23.241   0.000   0.000   7.610
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.603   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.007   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.008   0.000
 -0.000   0.000  -0.000   0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012   0.000  -0.017  -0.012   0.000
-19.264   7.219   0.006   0.002  -0.000   0.002   0.002   0.000
  0.015   0.006 -23.168   0.013  -0.000   7.560  -0.010   0.000
  0.012   0.002   0.013 -23.230   0.000  -0.010   7.603   0.000
  0.000  -0.000  -0.000   0.000 -23.240   0.000   0.000   7.609
 -0.017   0.002   7.560  -0.010   0.000   6.378   0.004  -0.000
 -0.012   0.002  -0.010   7.603   0.000   0.004   6.364  -0.000
  0.000   0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.009   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.001  -0.000  -0.039  -0.003   0.000  -0.002   0.194  -0.195   0.000  -0.152   0.002  -0.119   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.149  -0.001   0.270  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.032  -0.000   0.275  -0.000   0.024  -0.017
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.001  -0.001   2.826  -0.005   0.005   0.197   0.013  -1.674   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.903  -0.258  -0.003  -0.532   0.003  -2.424   0.148
 -0.007  -0.195   0.015   0.013  -0.000   0.070   0.032  -0.001   0.005  -0.258   8.562   0.004   0.234  -0.003   0.147  -5.555
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.197  -0.003   0.004   3.294   0.003  -0.123   0.002  -0.003
 -0.021  -0.152   0.032   0.056  -0.000   0.149   0.275  -0.001   0.013  -0.532   0.234   0.003   9.919  -0.009   0.338  -0.140
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.674   0.003  -0.003  -0.123  -0.009   0.994  -0.002   0.002
 -0.013  -0.119   0.061   0.003  -0.000   0.270   0.024  -0.000   0.003  -2.424   0.147   0.002   0.338  -0.002   1.527  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.017   0.000  -0.003   0.148  -5.555  -0.003  -0.140   0.002  -0.091   3.649
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.124   0.002  -0.003  -2.091  -0.002   0.078  -0.001   0.002
  0.020   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.001  -0.009   0.338  -0.140  -0.002  -6.529   0.006  -0.224   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.320   1.618  10.167
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.239   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.229   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.621  10.169
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.173
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.125
   56        1.576   3.550   0.000   5.125
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.652  57.033 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000   0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1193: real time    0.1194
    FORLOC:  cpu time    0.0328: real time    0.0328
    FORHF :  cpu time  118.6358: real time  119.5035
    FORNL :  cpu time    0.8089: real time    0.8092
    STRESS:  cpu time    2.4044: real time    2.4056
    FORCOR:  cpu time    0.3426: real time    0.3427
    FORHAR:  cpu time    0.0433: real time    0.0433
    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  -21676.66004-21532.59592-14630.91806    -2.24851     0.90052     2.41189
  Hartree  7185.11039  7208.17964 11745.57879    -1.18486     0.50143     1.31911
  E(xc)   -3309.34434 -3309.56012 -3308.25603    -0.00193     0.00103     0.00279
  Local     168.91691    39.93018-11328.37730     3.33636    -1.39744    -3.72194
  n-local -1025.22545 -1019.65845 -1022.51757     0.01801    -0.02155    -0.03824
  augment  2313.44245  2309.65808  2305.18469    -0.00833     0.00750     0.02162
  Kinetic 15846.71862 15812.37871 15745.06057     0.11066     0.00839     0.04837
  Fock    -2678.03844 -2678.75751 -2680.29649     0.02085    -0.03041    -0.04499
  -------------------------------------------------------------------------------------
  Total      -5.83668    -1.18217    -5.29817     0.04225    -0.03052    -0.00139
  in kB      -7.61622    -1.54260    -6.91351     0.05513    -0.03983    -0.00181
  external pressure =       -5.36 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
 -----------------------------------------------------------------------------------------------
   0.139E+00 0.107E+03 -.381E+02   -.136E+00 -.107E+03 0.385E+02   -.659E-03 -.121E+01 -.406E+00   0.491E-03 -.483E-02 0.309E-02
   -.324E+00 -.107E+03 -.382E+02   0.326E+00 0.107E+03 0.385E+02   0.299E-02 0.121E+01 -.407E+00   -.806E-02 0.459E-02 0.318E-02
   0.134E+03 0.113E+00 -.225E+02   -.134E+03 -.117E+00 0.222E+02   0.366E+00 0.210E-02 -.354E+00   -.543E-02 0.104E-01 -.954E-02
   0.233E+02 0.490E+02 0.263E-01   -.234E+02 -.488E+02 -.524E-01   -.983E-01 0.183E+00 0.676E-01   -.215E-02 0.103E-01 -.646E-03
   0.231E+02 -.488E+02 0.254E+00   -.231E+02 0.486E+02 -.263E+00   -.998E-01 -.188E+00 0.719E-01   -.104E-01 0.838E-02 -.721E-03
   -.134E+03 -.125E+00 -.225E+02   0.134E+03 0.124E+00 0.222E+02   -.364E+00 -.643E-02 -.356E+00   0.828E-02 -.282E-02 -.593E-02
   -.230E+02 0.487E+02 0.343E+00   0.231E+02 -.485E+02 -.354E+00   0.102E+00 0.182E+00 0.710E-01   0.141E-01 -.221E-02 -.828E-04
   -.233E+02 -.490E+02 0.370E-01   0.234E+02 0.488E+02 -.604E-01   0.100E+00 -.186E+00 0.666E-01   0.556E-03 -.319E-02 0.193E-03
   0.710E-01 -.202E+03 -.974E+02   -.904E-01 0.202E+03 0.990E+02   0.468E-02 -.903E+00 0.251E+01   -.134E-01 0.218E-01 -.908E-03
   -.207E-01 0.202E+03 -.975E+02   0.440E-01 -.202E+03 0.991E+02   0.116E-02 0.901E+00 0.250E+01   -.153E-02 -.219E-01 -.137E-02
   -.205E+00 0.456E-01 -.114E+02   0.206E+00 -.485E-01 0.121E+02   -.322E-02 0.250E-03 0.303E+00   -.328E-02 0.133E-02 0.237E-01
   0.475E+02 -.464E+02 -.496E+02   -.477E+02 0.463E+02 0.492E+02   -.217E+00 -.881E-01 -.367E+00   -.481E-04 -.590E-02 0.517E-03
   0.483E+02 0.455E+02 -.497E+02   -.485E+02 -.454E+02 0.493E+02   -.733E-01 0.297E-01 -.368E+00   -.368E-02 0.283E-02 0.331E-03
   0.140E+02 -.343E-01 -.178E+02   -.140E+02 0.209E-01 0.177E+02   -.946E-01 -.315E-03 -.129E+00   -.690E-02 0.210E-02 -.494E-02
   -.484E+02 -.456E+02 -.497E+02   0.486E+02 0.454E+02 0.493E+02   0.653E-01 -.297E-01 -.369E+00   0.883E-02 -.660E-02 -.558E-02
   -.476E+02 0.464E+02 -.498E+02   0.478E+02 -.463E+02 0.494E+02   0.198E+00 0.854E-01 -.374E+00   0.528E-02 0.705E-02 0.287E-02
   -.146E+02 -.125E+00 -.178E+02   0.145E+02 0.134E+00 0.177E+02   0.768E-01 -.530E-03 -.129E+00   0.676E-02 0.111E-02 -.121E-02
   0.302E+02 -.502E+02 0.671E+01   -.307E+02 0.498E+02 -.624E+01   -.524E+00 -.377E+00 0.201E+00   0.130E-01 -.122E-02 0.365E-03
   0.301E+02 0.502E+02 0.753E+01   -.305E+02 -.497E+02 -.702E+01   -.465E+00 0.410E+00 0.239E+00   -.355E-03 -.447E-02 -.799E-02
   0.611E+01 0.208E+00 0.109E+02   -.617E+01 -.212E+00 -.109E+02   -.122E+00 0.282E-01 0.229E-01   -.714E-02 -.102E-02 -.218E-02
   0.412E+00 -.202E+02 0.473E+01   -.420E+00 0.200E+02 -.462E+01   -.240E-01 -.204E+00 0.896E-01   0.111E-01 0.819E-02 -.633E-02
   -.102E+00 0.203E+02 0.475E+01   0.106E+00 -.200E+02 -.464E+01   0.273E-01 0.199E+00 0.887E-01   -.110E-01 -.151E-01 -.550E-02
   0.714E+00 -.213E+00 0.791E+01   -.730E+00 0.218E+00 -.784E+01   0.500E-01 -.180E-01 0.105E+00   0.434E-02 -.529E-02 0.436E-02
   -.300E+02 -.503E+02 0.741E+01   0.304E+02 0.498E+02 -.689E+01   0.467E+00 -.414E+00 0.238E+00   0.391E-02 0.927E-02 -.418E-02
   -.303E+02 0.504E+02 0.662E+01   0.308E+02 -.499E+02 -.614E+01   0.509E+00 0.385E+00 0.198E+00   -.450E-02 -.364E-02 0.458E-02
   -.651E+01 -.177E+00 0.108E+02   0.658E+01 0.178E+00 -.108E+02   0.119E+00 -.227E-01 0.235E-01   0.895E-02 0.340E-02 -.556E-02
   0.149E+03 0.133E+00 0.222E+03   -.148E+03 -.113E+00 -.221E+03   0.630E+00 0.159E-01 0.115E+01   -.734E-02 -.878E-02 -.184E-01
   0.381E+02 0.598E+02 0.267E+02   -.382E+02 -.598E+02 -.269E+02   -.613E-01 -.644E-01 -.245E+00   0.707E-02 -.703E-02 0.805E-02
   0.381E+02 -.601E+02 0.268E+02   -.382E+02 0.601E+02 -.270E+02   -.540E-01 0.555E-01 -.245E+00   0.499E-02 0.126E-01 0.276E-02
   0.495E-01 0.187E+00 0.500E+02   -.541E-01 -.184E+00 -.495E+02   0.114E-02 0.444E-02 0.678E+00   0.444E-02 -.218E-02 0.341E-02
   0.233E+00 0.219E+02 0.160E+02   -.242E+00 -.220E+02 -.160E+02   -.532E-02 0.234E-01 0.375E-01   -.347E-03 -.297E-02 0.290E-02
   0.320E+00 -.216E+02 0.161E+02   -.318E+00 0.216E+02 -.161E+02   0.542E-02 -.119E-01 0.387E-01   0.847E-02 0.201E-02 -.259E-02
   -.149E+03 -.152E+00 0.222E+03   0.148E+03 0.137E+00 -.221E+03   -.629E+00 -.168E-01 0.115E+01   0.451E-02 0.279E-02 -.240E-01
   -.383E+02 0.600E+02 0.269E+02   0.384E+02 -.600E+02 -.271E+02   0.530E-01 -.579E-01 -.244E+00   -.951E-02 -.110E-01 0.681E-02
   -.382E+02 -.600E+02 0.267E+02   0.383E+02 0.599E+02 -.269E+02   0.592E-01 0.644E-01 -.246E+00   -.824E-02 0.736E-02 0.268E-02
   -.253E-01 0.447E-01 -.112E+03   0.318E-01 -.443E-01 0.112E+03   -.301E-02 0.157E-02 -.711E+00   -.170E-02 -.211E-02 0.276E-01
   0.532E+00 0.364E+02 0.769E+02   -.591E+00 -.358E+02 -.836E+02   0.570E-01 -.518E+00 0.587E+01   -.490E-02 0.160E-02 0.273E-02
   -.703E+00 -.365E+02 0.769E+02   0.779E+00 0.359E+02 -.837E+02   -.681E-01 0.517E+00 0.587E+01   0.789E-03 0.207E-02 0.173E-02
   0.367E+02 0.653E+00 0.833E+02   -.361E+02 -.729E+00 -.916E+02   -.560E+00 0.642E-01 0.718E+01   0.380E-02 0.160E-03 -.492E-02
   0.397E+01 0.168E+02 0.871E+02   -.321E+01 -.168E+02 -.942E+02   -.659E+00 -.374E-01 0.614E+01   -.342E-02 -.895E-02 -.693E-02
   0.368E+01 -.159E+02 0.869E+02   -.288E+01 0.158E+02 -.939E+02   -.687E+00 0.125E+00 0.611E+01   -.417E-02 0.141E-01 -.907E-02
   -.368E+02 -.587E+00 0.833E+02   0.362E+02 0.667E+00 -.916E+02   0.551E+00 -.653E-01 0.718E+01   -.973E-03 -.348E-02 -.461E-02
   -.382E+01 0.159E+02 0.869E+02   0.304E+01 -.158E+02 -.939E+02   0.678E+00 -.128E+00 0.612E+01   0.499E-02 -.120E-01 -.891E-02
   -.405E+01 -.169E+02 0.872E+02   0.329E+01 0.169E+02 -.943E+02   0.652E+00 0.332E-01 0.615E+01   0.535E-02 0.118E-01 -.844E-02
   0.335E+00 -.311E+03 -.214E+03   -.399E+00 0.328E+03 0.230E+03   0.625E-01 -.155E+02 -.140E+02   -.447E-02 0.971E-02 -.679E-02
   -.337E+00 0.311E+03 -.214E+03   0.394E+00 -.328E+03 0.230E+03   -.531E-01 0.155E+02 -.140E+02   0.180E-02 -.977E-02 -.401E-02
   -.162E-01 0.493E-01 -.120E+03   0.148E-01 -.543E-01 0.128E+03   0.278E-02 0.371E-02 -.671E+01   -.150E-02 0.325E-03 -.107E-01
   0.655E+02 -.204E+02 -.105E+03   -.676E+02 0.193E+02 0.112E+03   0.183E+01 0.964E+00 -.603E+01   0.551E-02 0.546E-02 -.853E-02
   0.660E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.187E+01 -.997E+00 -.602E+01   0.173E-02 -.571E-02 -.614E-02
   0.448E+01 0.103E+00 -.993E+02   -.442E+01 -.110E+00 0.106E+03   -.511E-01 0.402E-02 -.596E+01   -.699E-02 -.312E-03 -.121E-02
   -.660E+02 -.200E+02 -.105E+03   0.681E+02 0.189E+02 0.112E+03   -.188E+01 0.995E+00 -.601E+01   0.126E-02 0.392E-02 -.763E-02
   -.655E+02 0.205E+02 -.105E+03   0.676E+02 -.194E+02 0.112E+03   -.183E+01 -.960E+00 -.602E+01   -.378E-02 -.818E-02 -.692E-02
   -.450E+01 -.429E-01 -.996E+02   0.443E+01 0.461E-01 0.106E+03   0.477E-01 -.240E-02 -.599E+01   0.841E-02 -.341E-03 -.279E-02
   0.395E-01 -.848E-02 0.150E+03   -.418E-01 0.112E-01 -.152E+03   0.325E-02 -.173E-02 0.155E+01   -.237E-02 -.672E-03 -.511E-01
   0.323E-01 0.493E+02 -.747E+02   -.386E-01 -.495E+02 0.818E+02   0.105E-01 0.149E+00 -.621E+01   -.424E-02 0.505E-02 0.983E-02
   -.761E-01 -.493E+02 -.747E+02   0.816E-01 0.495E+02 0.818E+02   -.662E-02 -.149E+00 -.621E+01   0.104E-03 -.483E-02 0.105E-01
   0.402E+02 0.670E-01 -.469E+02   -.394E+02 -.740E-01 0.509E+02   -.710E+00 0.699E-02 -.350E+01   0.223E-02 -.116E-02 -.158E-02
   0.159E+02 0.145E+02 -.936E+02   -.163E+02 -.143E+02 0.101E+03   0.335E+00 -.202E+00 -.653E+01   -.625E-02 -.350E-02 0.977E-03
   0.155E+02 -.145E+02 -.938E+02   -.159E+02 0.142E+02 0.101E+03   0.297E+00 0.198E+00 -.655E+01   -.796E-02 0.766E-02 0.359E-02
   -.402E+02 -.202E-01 -.469E+02   0.394E+02 0.274E-01 0.509E+02   0.707E+00 -.740E-02 -.350E+01   0.121E-03 0.900E-03 -.217E-02
   -.155E+02 0.146E+02 -.938E+02   0.158E+02 -.144E+02 0.101E+03   -.291E+00 -.193E+00 -.655E+01   0.955E-02 -.677E-02 0.290E-02
   -.159E+02 -.146E+02 -.936E+02   0.162E+02 0.144E+02 0.101E+03   -.330E+00 0.199E+00 -.653E+01   0.684E-02 0.452E-02 0.266E-02
   0.265E+03 0.177E+00 0.124E+03   -.282E+03 -.233E+00 -.136E+03   0.155E+02 0.508E-01 0.107E+02   -.141E-02 -.237E-02 -.725E-02
   0.300E+02 0.372E+02 0.103E+03   -.305E+02 -.366E+02 -.110E+03   0.473E+00 -.504E+00 0.674E+01   0.907E-04 -.391E-02 0.525E-02
   0.302E+02 -.377E+02 0.103E+03   -.307E+02 0.371E+02 -.110E+03   0.473E+00 0.475E+00 0.675E+01   0.117E-02 0.317E-02 0.619E-02
   -.970E-02 0.410E-02 0.778E+02   0.112E-01 -.274E-02 -.816E+02   -.290E-02 -.129E-02 0.336E+01   0.262E-02 -.147E-03 -.151E-01
   0.899E-01 0.287E+02 0.101E+03   -.910E-01 -.299E+02 -.108E+03   -.148E-02 0.961E+00 0.632E+01   0.115E-02 0.648E-02 0.105E-02
   0.546E-01 -.288E+02 0.101E+03   -.622E-01 0.299E+02 -.108E+03   0.586E-02 -.962E+00 0.631E+01   0.273E-02 -.592E-02 0.247E-02
   -.265E+03 -.197E+00 0.124E+03   0.282E+03 0.250E+00 -.136E+03   -.155E+02 -.476E-01 0.107E+02   -.473E-03 0.934E-03 -.662E-02
   -.302E+02 0.377E+02 0.103E+03   0.308E+02 -.371E+02 -.110E+03   -.473E+00 -.478E+00 0.675E+01   -.404E-02 -.371E-02 0.616E-02
   -.300E+02 -.371E+02 0.103E+03   0.305E+02 0.366E+02 -.110E+03   -.469E+00 0.504E+00 0.675E+01   -.798E-03 0.503E-02 0.575E-02
   0.305E+02 -.362E+02 0.145E+03   -.300E+02 0.363E+02 -.153E+03   -.383E+00 -.187E-01 0.629E+01   -.779E-02 0.514E-02 0.287E-02
   0.307E+02 0.359E+02 0.145E+03   -.303E+02 -.359E+02 -.152E+03   -.354E+00 -.798E-02 0.622E+01   -.115E-01 -.716E-02 0.429E-02
   0.776E+01 0.266E+00 0.109E+03   -.750E+01 -.291E+00 -.116E+03   -.236E+00 0.198E-01 0.621E+01   0.636E-02 0.558E-03 0.710E-02
   -.234E-02 -.807E+01 0.112E+03   0.590E-02 0.797E+01 -.119E+03   -.724E-02 0.887E-01 0.639E+01   0.269E-02 0.366E-02 0.392E-02
   0.123E+00 0.782E+01 0.112E+03   -.132E+00 -.769E+01 -.119E+03   0.820E-02 -.109E+00 0.639E+01   0.156E-02 -.332E-02 0.859E-03
   0.787E-01 -.263E+00 0.106E+03   -.708E-01 0.285E+00 -.113E+03   -.799E-02 -.202E-01 0.625E+01   0.131E-02 0.381E-03 0.422E-02
   -.308E+02 -.359E+02 0.145E+03   0.303E+02 0.359E+02 -.152E+03   0.353E+00 0.116E-01 0.622E+01   0.952E-02 0.790E-02 0.662E-02
   -.306E+02 0.363E+02 0.145E+03   0.301E+02 -.363E+02 -.153E+03   0.379E+00 0.249E-01 0.629E+01   0.549E-02 -.711E-02 -.127E-03
   -.784E+01 -.154E+00 0.109E+03   0.758E+01 0.167E+00 -.116E+03   0.238E+00 -.125E-01 0.623E+01   -.836E-02 0.182E-03 0.832E-02
   0.223E+02 -.412E+00 -.112E+03   -.224E+02 0.460E+00 0.122E+03   0.950E-01 -.385E-01 -.867E+01   -.694E-02 -.373E-02 0.151E-01
   0.746E+01 0.118E+02 -.838E+02   -.731E+01 -.109E+02 0.902E+02   -.133E+00 -.763E+00 -.564E+01   -.360E-02 -.398E-02 0.280E-02
   0.735E+01 -.126E+02 -.838E+02   -.717E+01 0.119E+02 0.903E+02   -.152E+00 0.670E+00 -.565E+01   -.903E-03 0.972E-02 0.964E-02
   0.266E-01 0.258E+00 -.110E+03   -.295E-01 -.283E+00 0.119E+03   0.219E-03 0.216E-01 -.770E+01   0.261E-02 -.136E-02 0.771E-02
   0.340E+00 0.600E+01 -.929E+02   -.369E+00 -.563E+01 0.999E+02   0.250E-01 -.323E+00 -.610E+01   0.244E-02 0.330E-02 0.225E-02
   0.811E-01 -.553E+01 -.931E+02   -.807E-01 0.509E+01 0.100E+03   -.201E-02 0.380E+00 -.611E+01   0.151E-02 0.899E-03 0.519E-02
   -.223E+02 0.346E+00 -.112E+03   0.224E+02 -.373E+00 0.122E+03   -.963E-01 0.257E-01 -.868E+01   0.497E-02 -.349E-02 0.168E-01
   -.739E+01 0.124E+02 -.839E+02   0.721E+01 -.117E+02 0.904E+02   0.159E+00 -.690E+00 -.565E+01   -.226E-02 -.687E-02 0.773E-02
   -.742E+01 -.120E+02 -.838E+02   0.726E+01 0.111E+02 0.902E+02   0.144E+00 0.749E+00 -.564E+01   0.128E-02 0.692E-02 0.462E-02
   0.437E+02 -.399E+02 -.136E+03   -.450E+02 0.396E+02 0.143E+03   0.118E+01 0.234E+00 -.626E+01   -.133E-02 0.929E-02 0.577E-02
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.391E+02 0.144E+03   0.991E+00 -.262E+00 -.636E+01   -.495E-02 -.102E-01 0.269E-02
   0.875E+01 0.453E+00 -.109E+03   -.939E+01 -.486E+00 0.117E+03   0.563E+00 0.286E-01 -.651E+01   -.768E-02 0.872E-03 0.376E-02
   0.146E+01 -.764E+01 -.119E+03   -.164E+01 0.721E+01 0.127E+03   0.151E+00 0.381E+00 -.708E+01   0.225E-02 -.866E-02 -.779E-02
   -.117E+01 0.762E+01 -.119E+03   0.131E+01 -.720E+01 0.127E+03   -.124E+00 -.384E+00 -.707E+01   0.451E-02 0.739E-02 -.771E-02
   0.554E+00 -.462E-01 -.108E+03   -.604E+00 0.439E-01 0.115E+03   0.403E-01 0.492E-03 -.659E+01   0.434E-02 0.168E-02 -.633E-02
   -.417E+02 -.394E+02 -.137E+03   0.428E+02 0.391E+02 0.144E+03   -.970E+00 0.261E+00 -.637E+01   0.195E-02 0.869E-02 0.135E-02
   -.435E+02 0.399E+02 -.136E+03   0.449E+02 -.397E+02 0.143E+03   -.116E+01 -.232E+00 -.627E+01   -.242E-02 -.109E-01 0.466E-02
   -.849E+01 -.456E+00 -.109E+03   0.909E+01 0.485E+00 0.117E+03   -.533E+00 -.264E-01 -.649E+01   0.355E-02 0.718E-03 0.197E-02
   0.694E+00 -.417E+02 0.609E+02   -.768E+00 0.431E+02 -.646E+02   0.660E-01 -.130E+01 0.321E+01   -.381E-02 0.949E-02 0.716E-02
   -.558E+00 0.417E+02 0.610E+02   0.632E+00 -.432E+02 -.648E+02   -.593E-01 0.131E+01 0.322E+01   -.614E-02 -.114E-01 0.645E-02
   -.288E+00 0.424E-01 0.103E+03   0.323E+00 -.480E-01 -.110E+03   -.270E-01 0.389E-02 0.620E+01   -.558E-02 0.121E-02 -.196E-02
   0.225E+02 -.202E+02 0.106E+03   -.234E+02 0.210E+02 -.114E+03   0.765E+00 -.663E+00 0.729E+01   -.673E-02 0.478E-02 0.140E-02
   0.219E+02 0.202E+02 0.106E+03   -.227E+02 -.209E+02 -.114E+03   0.688E+00 0.657E+00 0.730E+01   -.283E-02 -.481E-02 0.488E-02
   0.806E+01 -.337E-01 0.102E+03   -.828E+01 0.346E-01 -.110E+03   0.195E+00 -.277E-02 0.647E+01   0.150E-02 0.221E-02 0.261E-02
   -.220E+02 -.202E+02 0.106E+03   0.228E+02 0.210E+02 -.114E+03   -.691E+00 -.663E+00 0.731E+01   0.626E-02 0.320E-02 0.630E-02
   -.226E+02 0.203E+02 0.106E+03   0.234E+02 -.211E+02 -.114E+03   -.765E+00 0.663E+00 0.729E+01   0.105E-01 -.618E-02 0.227E-02
   -.896E+01 -.855E-01 0.102E+03   0.928E+01 0.880E-01 -.109E+03   -.292E+00 -.289E-02 0.643E+01   0.204E-02 0.882E-03 0.180E-02
 -----------------------------------------------------------------------------------------------
   -.353E-01 -.115E-01 0.143E+02   -.393E-12 -.114E-12 0.966E-12   0.291E-01 -.174E-01 -.248E+01   0.637E-02 0.425E-02 0.923E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00052      5.63979      2.38517        -0.001300      0.003173      0.000491
     -0.00050      9.45537      2.38514         0.000583     -0.005199      0.004308
      3.82550      1.88695      2.35037        -0.011911      0.001446      0.004972
      3.77163      5.66659      2.39941        -0.000289      0.005766      0.007814
      3.77097      9.42875      2.39980         0.001339     -0.006685      0.007459
      7.49585      1.88705      2.35036         0.011490     -0.002341      0.008310
      7.55046      5.66635      2.39987         0.001776      0.005404      0.004381
      7.54943      9.42902      2.39941         0.004894     -0.007173      0.009337
     -0.00296     -0.08078      0.11204        -0.003741     -0.001570      0.012948
      0.00244      3.85476      0.11162         0.002656      0.002401      0.009395
     -0.00012      7.54770     -0.01256         0.001995     -0.001713      0.004808
      3.75391     -0.01035     -0.01709         0.001192     -0.004790      0.001040
      3.76341      3.78138     -0.01722         0.001301      0.005659     -0.003099
      3.77358      7.54701     -0.00480         0.002193     -0.000527      0.007982
      7.55716     -0.00721     -0.01723         0.003355     -0.009279     -0.005595
      7.56645      3.78417     -0.01736        -0.000157      0.006664      0.001996
      7.54822      7.54842     -0.00407        -0.003682     -0.001297      0.012293
      1.85175     -0.03073      7.20062        -0.005329     -0.003443     -0.008081
      1.85736      3.80705      7.20301        -0.005345      0.006850     -0.006603
      1.88440      7.54912      7.18096         0.002185     -0.002508     -0.005491
      5.65757     -0.01659      7.20460         0.001217     -0.000200     -0.000534
      5.66344      3.78901      7.20445        -0.003023      0.003311     -0.000625
      5.66311      7.54642      7.18795        -0.002421      0.000132     -0.005742
      9.46391     -0.03295      7.20298         0.004119     -0.005585     -0.001689
      9.46906      3.80503      7.20052         0.006070      0.000286     -0.003655
      9.43855      7.54678      7.18050         0.000928     -0.001666     -0.004873
      1.97909      1.88803      4.86919         0.011631      0.002391     -0.006709
      1.88547      5.66218      4.77563        -0.002005      0.003360      0.002727
      1.88537      9.43339      4.77532        -0.005398     -0.002032      0.002649
      5.66068      1.88676      4.84420        -0.000465      0.001052      0.007447
      5.66064      5.66010      4.79271        -0.001836      0.000417     -0.001725
      5.66072      9.43495      4.79317         0.001055     -0.000492     -0.006434
      9.34226      1.88581      4.86915        -0.011041     -0.002408     -0.006731
      9.43604      5.66177      4.77528         0.004848      0.004091      0.001417
      9.43580      9.43335      4.77535         0.001954     -0.003566     -0.002941
      0.00008      1.88705      0.14340         0.001149      0.000080     -0.013054
     -0.00148      5.71107      0.36899         0.001527      0.002436     -0.009351
      0.00174      9.38423      0.36905        -0.001166      0.000684     -0.009408
      3.80934      1.88676      0.39359        -0.002643     -0.002713     -0.003306
      3.79806      5.66159      0.42467         0.000621     -0.007767     -0.004236
      3.79561      9.43345      0.42406         0.000561      0.008406     -0.004918
      7.51174      1.88727      0.39375         0.001712      0.001292     -0.004647
      7.52599      5.66168      0.42416        -0.000836     -0.006778     -0.005323
      7.52344      9.43393      0.42474        -0.001005      0.007553     -0.005706
     -0.00492     -0.07163      1.90632         0.003793      0.001626     -0.001979
      0.00428      3.84551      1.90605        -0.003234     -0.000947     -0.000577
     -0.00013      7.54766      1.95216         0.000103     -0.000360      0.001514
      3.68692      0.01680      1.99502         0.000586      0.002029     -0.005431
      3.68810      3.75672      1.99505         0.003801     -0.001322     -0.003437
      3.78017      7.54799      1.98995         0.000901     -0.003084     -0.002965
      7.63308      0.01728      1.99529        -0.005030      0.002438     -0.004771
      7.63421      3.75715      1.99514        -0.001508     -0.002551     -0.005759
      7.54140      7.54747      1.98985        -0.001245      0.000205     -0.003909
      0.00005      1.88696      4.64762        -0.001205      0.000225      0.021556
      0.00025      5.64955      4.38507         0.001158     -0.001853     -0.004622
     -0.00022      9.44573      4.38503        -0.002041      0.002246     -0.004622
      3.79827      1.88690      4.37193         0.007076     -0.000033     -0.000143
      3.78303      5.67300      4.37631         0.000437      0.001011     -0.001082
      3.78240      9.42234      4.37587        -0.000293     -0.002765      0.001632
      7.52296      1.88685      4.37196        -0.006481     -0.000180     -0.000258
      7.53921      5.67249      4.37576        -0.000771      0.002216      0.001826
      7.53829      9.42252      4.37621         0.000668     -0.000871     -0.000263
      1.86888      1.88559      2.79211         0.000426      0.000356     -0.002500
      1.89425      5.68000      2.81420         0.000059      0.000597     -0.002041
      1.89328      9.41698      2.81402        -0.001548      0.000314     -0.003231
      5.66059      1.88698      2.79603         0.000649     -0.000136      0.004320
      5.66105      5.61376      2.79994        -0.002098     -0.002937     -0.002091
      5.66026      9.48156      2.79988         0.001810      0.003202     -0.001981
      9.45246      1.88832      2.79208        -0.001537     -0.000127     -0.002390
      9.42816      5.67835      2.81392         0.001126      0.000177     -0.002552
      9.42706      9.41538      2.81410         0.000685     -0.000431     -0.000939
      1.93392     -0.00590      5.19085        -0.001372      0.000558      0.001484
      1.93469      3.78013      5.19016         0.001527      0.003397      0.000125
      1.89669      7.54812      5.20381        -0.008238     -0.001427     -0.000012
      5.65992     -0.00202      5.21399        -0.002048      0.005959      0.002892
      5.66126      3.77532      5.21394         0.001652     -0.004472      0.002881
      5.66173      7.54716      5.20393        -0.000317     -0.000073      0.006712
      9.38671     -0.00613      5.18995        -0.001408     -0.002610      0.001786
      9.38749      3.77968      5.19073         0.000876      0.001630      0.001246
      9.42501      7.54742      5.20352         0.008351     -0.000625      0.002459
      1.89397      1.88749      6.77135        -0.000052     -0.000227      0.012020
      1.88168      5.66125      6.77493         0.001460     -0.005345     -0.001584
      1.88040      9.43463      6.77519        -0.000291      0.006205     -0.001563
      5.66058      1.88664      6.77976        -0.000154     -0.000672      0.002520
      5.66155      5.65979      6.77832         0.000846      0.001021      0.002629
      5.66053      9.43460      6.77824        -0.000643      0.002046      0.003051
      9.42723      1.88647      6.77132        -0.000327     -0.000840      0.011504
      9.44094      5.66067      6.77491         0.000191     -0.003158     -0.000612
      9.43968      9.43432      6.77469        -0.001238      0.003242      0.000670
      1.88596     -0.05375      9.16291        -0.001149      0.001728     -0.000911
      1.88942      3.82895      9.16211        -0.000956     -0.001280      0.001014
      1.90108      7.54660      9.15568        -0.003673      0.000891     -0.001084
      5.65879     -0.02666      9.17763         0.000647      0.008837      0.001969
      5.66216      3.80029      9.17753         0.001370     -0.008819      0.002609
      5.66161      7.54731      9.16192        -0.000060      0.000210     -0.000341
      9.43181     -0.05484      9.16220         0.000588      0.001731     -0.000723
      9.43508      3.82769      9.16279         0.000101     -0.001620     -0.002635
      9.42079      7.54890      9.15557         0.002948     -0.000259     -0.001826
     -0.00122      0.02682      7.55440        -0.002255     -0.003947      0.000445
      0.00105      3.74712      7.55437        -0.001613      0.004678      0.000536
      0.00021      7.54770      7.57200        -0.001870      0.000176      0.003089
      3.77161      0.01266      7.60541        -0.000056     -0.001751      0.001198
      3.77506      3.76075      7.60527         0.002650      0.001179      0.001606
      3.77728      7.54769      7.59462         0.006448      0.000158     -0.004824
      7.54606      0.01307      7.60543        -0.001463     -0.001064      0.001523
      7.54937      3.76089      7.60544         0.000973      0.001952     -0.000560
      7.54555      7.54722      7.59420        -0.006490      0.000426     -0.003892
 -----------------------------------------------------------------------------------
    total drift:                                0.022719     -0.015870     -0.186017


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02023399 eV

  energy  without entropy=    -1173.02023399  energy(sigma->0) =    -1173.02023399
 
 d Force = 0.2112890E-03[ 0.284E-04, 0.394E-03]  d Energy = 0.2054833E-03 0.581E-05
 d Force =-0.9763239E+00[-0.979E+00,-0.973E+00]  d Ewald  =-0.9763203E+00-0.359E-05


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


    POTLOK:  cpu time    2.7535: real time    2.7556


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000205  1 .order   -0.000211   -0.000394   -0.000028
  (g-gl).g = 0.152E-03      g.g   = 0.203E-03  gl.gl    = 0.503E-03
 g(Force)  = 0.203E-03   g(Stress)= 0.000E+00 ortho     = 0.211E-05
 gamma     =   0.30282
 trial     =   1.93917
 opt step  =   2.08960  (harmonic =   2.08960) maximal distance =0.00229852
 next E    = -1173.020241   (d E  =  -0.00021)


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


    WAVPRE:  cpu time    0.0371: real time    0.0486
    FEWALD:  cpu time    0.0029: real time    0.0029

 real space projection operators:
  total allocation   :      26258.52 KBytes
  max/ min on nodes  :       2196.27       2175.48

    ORTHCH:  cpu time    0.3159: real time    0.3164
     LOOP+:  cpu time  373.2910: real time  378.5156


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


    POTLOK:  cpu time    0.3241: real time    0.3252
    SETDIJ:  cpu time    2.4296: real time    2.4426
     EDDAV:  cpu time   60.9869: real time   61.7509
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1227: real time    0.1228
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.8655: real time   64.6437

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.2110151E-04  (-0.5518211E-04)
 number of electron     851.9999764 magnetization       3.9999991
 augmentation part      163.9572350 magnetization       0.8748415

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.57457879
  -Hartree energ DENC   =    -26138.91033991
  -exchange      EXHF   =      2657.73190385
  -V(xc)+E(xc)   XCENC  =      3212.53757023
  PAW double counting   =    103453.81227776  -102501.74969367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68448375
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02022140 eV

  energy without entropy =    -1173.02022140  energy(sigma->0) =    -1173.02022140
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3197
    SETDIJ:  cpu time    2.4593: real time    2.4603
     EDDAV:  cpu time   59.2014: real time   59.8617
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1202: real time    0.1204
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.1025: real time   62.7645

 eigenvalue-minimisations  :  2256
 total energy-change (2. order) :-0.1020868E-04  (-0.5176805E-05)
 number of electron     851.9999764 magnetization       3.9999991
 augmentation part      163.9571933 magnetization       0.8748425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.57457879
  -Hartree energ DENC   =    -26138.91374867
  -exchange      EXHF   =      2657.73203080
  -V(xc)+E(xc)   XCENC  =      3212.53771622
  PAW double counting   =    103453.98050513  -102501.91633401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68294517
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02023161 eV

  energy without entropy =    -1173.02023161  energy(sigma->0) =    -1173.02023161
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     37(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3192: real time    0.3197
    SETDIJ:  cpu time    2.4410: real time    2.4429
     EDDAV:  cpu time   57.0898: real time   57.9035
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.8508: real time   60.6669

 eigenvalue-minimisations  :  1400
 total energy-change (2. order) :-0.1320441E-06  (-0.7027408E-06)
 number of electron     851.9999764 magnetization       3.9999991
 augmentation part      163.9571933 magnetization       0.8748425

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57839.57457879
  -Hartree energ DENC   =    -26138.91702130
  -exchange      EXHF   =      2657.73204794
  -V(xc)+E(xc)   XCENC  =      3212.53778304
  PAW double counting   =    103454.10320271  -102502.03792175
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68086647
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02023174 eV

  energy without entropy =    -1173.02023174  energy(sigma->0) =    -1173.02023174
  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 -72.2268       2 -72.2270       3 -72.4465       4 -72.5254       5 -72.5252
       6 -72.4469       7 -72.5258       8 -72.5250       9 -72.0782      10 -72.0778
      11 -72.2676      12 -72.5218      13 -72.5209      14 -72.5187      15 -72.5217
      16 -72.5220      17 -72.5194      18 -72.4994      19 -72.4979      20 -72.5035
      21 -72.5185      22 -72.5183      23 -72.5036      24 -72.4994      25 -72.4999
      26 -72.5050      27 -72.5496      28 -72.5056      29 -72.5058      30 -72.5555
      31 -72.5156      32 -72.5153      33 -72.5499      34 -72.5064      35 -72.5055
      36 -65.0339      37 -64.1853      38 -64.1860      39 -64.2565      40 -64.2056
      41 -64.2101      42 -64.2583      43 -64.2100      44 -64.2061      45 -63.8953
      46 -63.8945      47 -63.7955      48 -64.2621      49 -64.2613      50 -64.2140
      51 -64.2616      52 -64.2621      53 -64.2153      54 -65.2038      55 -64.1476
      56 -64.1470      57 -64.3541      58 -64.1789      59 -64.1803      60 -64.3543
      61 -64.1810      62 -64.1786      63 -65.0978      64 -64.1901      65 -64.1913
      66 -64.3616      67 -64.1867      68 -64.1856      69 -65.0981      70 -64.1912
      71 -64.1892      72 -64.1800      73 -64.1790      74 -64.1652      75 -64.2022
      76 -64.2020      77 -64.1817      78 -64.1799      79 -64.1808      80 -64.1658
      81 -64.3759      82 -64.2308      83 -64.2332      84 -64.2697      85 -64.2316
      86 -64.2301      87 -64.3758      88 -64.2345      89 -64.2331      90 -64.1729
      91 -64.1642      92 -64.1587      93 -64.1538      94 -64.1541      95 -64.1731
      96 -64.1629      97 -64.1710      98 -64.1590      99 -64.1080     100 -64.1065
     101 -64.1415     102 -64.1814     103 -64.1804     104 -64.1682     105 -64.1809
     106 -64.1834     107 -64.1768
 
 
 
 E-fermi :   2.3965     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3964556557

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5262      1.00000
      2     -58.5067      1.00000
      3     -58.5027      1.00000
      4     -58.5016      1.00000
      5     -58.5015      1.00000
      6     -58.4980      1.00000
      7     -58.4929      1.00000
      8     -58.4916      1.00000
      9     -58.4872      1.00000
     10     -58.4840      1.00000
     11     -58.4826      1.00000
     12     -58.4797      1.00000
     13     -58.4784      1.00000
     14     -58.4782      1.00000
     15     -58.4756      1.00000
     16     -58.4744      1.00000
     17     -58.4727      1.00000
     18     -58.4681      1.00000
     19     -58.4674      1.00000
     20     -58.4670      1.00000
     21     -58.4633      1.00000
     22     -58.4591      1.00000
     23     -58.4567      1.00000
     24     -58.4541      1.00000
     25     -58.4526      1.00000
     26     -58.4514      1.00000
     27     -58.4488      1.00000
     28     -58.4482      1.00000
     29     -58.4026      1.00000
     30     -58.4014      1.00000
     31     -58.2515      1.00000
     32     -58.2051      1.00000
     33     -58.2036      1.00000
     34     -58.0617      1.00000
     35     -58.0609      1.00000
     36     -33.3324      1.00000
     37     -33.3248      1.00000
     38     -33.3235      1.00000
     39     -33.3177      1.00000
     40     -33.3127      1.00000
     41     -33.3070      1.00000
     42     -33.2889      1.00000
     43     -33.2887      1.00000
     44     -33.2838      1.00000
     45     -33.2648      1.00000
     46     -33.2608      1.00000
     47     -33.2570      1.00000
     48     -33.2533      1.00000
     49     -33.2410      1.00000
     50     -33.2407      1.00000
     51     -33.2376      1.00000
     52     -33.2326      1.00000
     53     -33.2286      1.00000
     54     -33.2120      1.00000
     55     -33.2095      1.00000
     56     -33.2061      1.00000
     57     -33.1955      1.00000
     58     -33.1931      1.00000
     59     -33.1906      1.00000
     60     -33.1801      1.00000
     61     -33.1781      1.00000
     62     -33.1720      1.00000
     63     -33.1449      1.00000
     64     -33.1424      1.00000
     65     -33.1343      1.00000
     66     -33.1315      1.00000
     67     -33.1303      1.00000
     68     -33.1262      1.00000
     69     -33.1196      1.00000
     70     -33.1186      1.00000
     71     -33.1137      1.00000
     72     -33.1088      1.00000
     73     -33.1075      1.00000
     74     -33.1039      1.00000
     75     -33.1037      1.00000
     76     -33.1015      1.00000
     77     -33.1009      1.00000
     78     -33.0936      1.00000
     79     -33.0906      1.00000
     80     -33.0902      1.00000
     81     -33.0897      1.00000
     82     -33.0865      1.00000
     83     -33.0832      1.00000
     84     -33.0811      1.00000
     85     -33.0808      1.00000
     86     -33.0723      1.00000
     87     -33.0706      1.00000
     88     -33.0703      1.00000
     89     -33.0518      1.00000
     90     -33.0492      1.00000
     91     -33.0456      1.00000
     92     -33.0435      1.00000
     93     -33.0403      1.00000
     94     -33.0379      1.00000
     95     -33.0345      1.00000
     96     -33.0269      1.00000
     97     -33.0206      1.00000
     98     -33.0198      1.00000
     99     -33.0140      1.00000
    100     -33.0040      1.00000
    101     -33.0002      1.00000
    102     -33.0001      1.00000
    103     -32.9911      1.00000
    104     -32.9865      1.00000
    105     -32.9860      1.00000
    106     -32.9806      1.00000
    107     -32.9756      1.00000
    108     -32.9739      1.00000
    109     -32.9730      1.00000
    110     -32.9717      1.00000
    111     -32.9696      1.00000
    112     -32.9630      1.00000
    113     -32.9610      1.00000
    114     -32.9525      1.00000
    115     -32.9520      1.00000
    116     -32.9517      1.00000
    117     -32.9516      1.00000
    118     -32.9497      1.00000
    119     -32.9373      1.00000
    120     -32.9359      1.00000
    121     -32.9328      1.00000
    122     -32.9241      1.00000
    123     -32.9178      1.00000
    124     -32.9125      1.00000
    125     -32.9120      1.00000
    126     -32.9040      1.00000
    127     -32.8988      1.00000
    128     -32.8982      1.00000
    129     -32.8944      1.00000
    130     -32.8324      1.00000
    131     -32.8105      1.00000
    132     -32.7997      1.00000
    133     -32.7496      1.00000
    134     -32.7437      1.00000
    135     -32.6915      1.00000
    136     -32.6843      1.00000
    137     -32.6341      1.00000
    138     -32.6319      1.00000
    139     -32.6283      1.00000
    140     -32.6180      1.00000
    141     -17.4134      1.00000
    142     -17.1338      1.00000
    143     -17.0682      1.00000
    144     -17.0126      1.00000
    145     -16.8809      1.00000
    146     -16.8132      1.00000
    147     -16.7549      1.00000
    148     -16.7510      1.00000
    149     -16.6756      1.00000
    150     -16.6191      1.00000
    151     -16.6167      1.00000
    152     -16.5801      1.00000
    153     -16.5524      1.00000
    154     -16.4052      1.00000
    155     -16.3213      1.00000
    156     -16.3210      1.00000
    157     -16.2592      1.00000
    158     -16.2576      1.00000
    159     -16.1062      1.00000
    160     -16.0889      1.00000
    161     -16.0362      1.00000
    162     -16.0152      1.00000
    163     -16.0084      1.00000
    164     -15.9969      1.00000
    165     -15.9861      1.00000
    166     -15.9846      1.00000
    167     -15.9776      1.00000
    168     -15.9655      1.00000
    169     -15.9543      1.00000
    170     -15.9413      1.00000
    171     -15.9275      1.00000
    172     -15.9122      1.00000
    173     -15.9121      1.00000
    174     -15.9036      1.00000
    175     -15.8955      1.00000
    176     -15.8933      1.00000
    177     -15.8855      1.00000
    178     -15.8648      1.00000
    179     -15.8562      1.00000
    180     -15.8375      1.00000
    181     -15.8120      1.00000
    182     -15.7626      1.00000
    183     -15.7563      1.00000
    184     -15.7291      1.00000
    185     -15.6956      1.00000
    186     -15.6926      1.00000
    187     -15.6830      1.00000
    188     -15.6654      1.00000
    189     -15.6408      1.00000
    190     -15.6337      1.00000
    191     -15.6313      1.00000
    192     -15.6045      1.00000
    193     -15.5971      1.00000
    194     -15.5949      1.00000
    195     -15.5702      1.00000
    196     -15.5678      1.00000
    197     -15.5521      1.00000
    198     -15.5497      1.00000
    199     -15.5485      1.00000
    200     -15.5370      1.00000
    201     -15.5268      1.00000
    202     -15.5034      1.00000
    203     -15.4981      1.00000
    204     -15.4934      1.00000
    205     -15.4863      1.00000
    206     -15.4342      1.00000
    207     -15.4112      1.00000
    208     -15.4036      1.00000
    209     -15.3910      1.00000
    210     -15.3805      1.00000
    211     -15.1436      1.00000
    212     -15.0421      1.00000
    213      -3.0783      1.00000
    214      -3.0630      1.00000
    215      -3.0493      1.00000
    216      -3.0365      1.00000
    217      -3.0280      1.00000
    218      -3.0194      1.00000
    219      -2.9967      1.00000
    220      -2.9954      1.00000
    221      -2.9811      1.00000
    222      -2.9677      1.00000
    223      -2.9596      1.00000
    224      -2.9512      1.00000
    225      -2.9439      1.00000
    226      -2.9321      1.00000
    227      -2.9292      1.00000
    228      -2.9208      1.00000
    229      -2.8811      1.00000
    230      -2.8564      1.00000
    231      -2.8402      1.00000
    232      -2.8339      1.00000
    233      -2.7342      1.00000
    234      -2.7128      1.00000
    235      -2.6410      1.00000
    236      -2.6056      1.00000
    237      -2.5367      1.00000
    238      -2.4903      1.00000
    239      -2.4466      1.00000
    240      -2.4045      1.00000
    241      -2.3681      1.00000
    242      -2.3020      1.00000
    243      -2.2639      1.00000
    244      -2.2528      1.00000
    245      -2.2064      1.00000
    246      -2.0989      1.00000
    247      -2.0757      1.00000
    248      -2.0532      1.00000
    249      -2.0336      1.00000
    250      -2.0298      1.00000
    251      -1.9949      1.00000
    252      -1.9687      1.00000
    253      -1.9591      1.00000
    254      -1.9502      1.00000
    255      -1.9452      1.00000
    256      -1.9340      1.00000
    257      -1.9322      1.00000
    258      -1.9229      1.00000
    259      -1.9102      1.00000
    260      -1.9072      1.00000
    261      -1.8925      1.00000
    262      -1.8833      1.00000
    263      -1.8789      1.00000
    264      -1.8744      1.00000
    265      -1.8476      1.00000
    266      -1.8327      1.00000
    267      -1.8106      1.00000
    268      -1.8105      1.00000
    269      -1.8062      1.00000
    270      -1.7570      1.00000
    271      -1.7294      1.00000
    272      -1.6852      1.00000
    273      -1.6613      1.00000
    274      -1.6600      1.00000
    275      -1.6194      1.00000
    276      -1.5266      1.00000
    277      -1.5183      1.00000
    278      -1.4868      1.00000
    279      -1.4812      1.00000
    280      -1.4698      1.00000
    281      -1.4669      1.00000
    282      -1.4261      1.00000
    283      -1.4165      1.00000
    284      -1.3992      1.00000
    285      -1.3624      1.00000
    286      -1.3567      1.00000
    287      -1.3179      1.00000
    288      -1.3128      1.00000
    289      -1.2978      1.00000
    290      -1.2829      1.00000
    291      -1.2807      1.00000
    292      -1.2570      1.00000
    293      -1.2360      1.00000
    294      -1.2186      1.00000
    295      -1.2162      1.00000
    296      -1.2150      1.00000
    297      -1.1932      1.00000
    298      -1.1734      1.00000
    299      -1.1732      1.00000
    300      -1.1532      1.00000
    301      -1.1421      1.00000
    302      -1.1318      1.00000
    303      -1.1272      1.00000
    304      -1.1229      1.00000
    305      -1.1196      1.00000
    306      -1.0945      1.00000
    307      -1.0934      1.00000
    308      -1.0910      1.00000
    309      -1.0870      1.00000
    310      -1.0550      1.00000
    311      -1.0546      1.00000
    312      -1.0470      1.00000
    313      -1.0320      1.00000
    314      -1.0313      1.00000
    315      -1.0062      1.00000
    316      -1.0045      1.00000
    317      -0.9994      1.00000
    318      -0.9640      1.00000
    319      -0.9306      1.00000
    320      -0.8633      1.00000
    321      -0.8385      1.00000
    322      -0.8297      1.00000
    323      -0.8288      1.00000
    324      -0.7413      1.00000
    325      -0.7272      1.00000
    326      -0.7245      1.00000
    327      -0.5155      1.00000
    328      -0.5045      1.00000
    329      -0.4846      1.00000
    330      -0.3891      1.00000
    331      -0.2992      1.00000
    332      -0.2524      1.00000
    333      -0.2484      1.00000
    334      -0.2308      1.00000
    335      -0.1841      1.00000
    336      -0.1741      1.00000
    337      -0.1472      1.00000
    338      -0.1463      1.00000
    339      -0.1335      1.00000
    340      -0.1323      1.00000
    341      -0.1295      1.00000
    342      -0.1230      1.00000
    343      -0.1229      1.00000
    344      -0.1081      1.00000
    345      -0.1002      1.00000
    346      -0.0329      1.00000
    347      -0.0022      1.00000
    348       0.0023      1.00000
    349       0.0439      1.00000
    350       0.1130      1.00000
    351       0.2107      1.00000
    352       0.3093      1.00000
    353       0.3288      1.00000
    354       0.3675      1.00000
    355       0.3759      1.00000
    356       0.3884      1.00000
    357       0.4120      1.00000
    358       0.4170      1.00000
    359       0.4493      1.00000
    360       0.4531      1.00000
    361       0.4537      1.00000
    362       0.4644      1.00000
    363       0.4849      1.00000
    364       0.5122      1.00000
    365       0.5302      1.00000
    366       0.5372      1.00000
    367       0.5475      1.00000
    368       0.5669      1.00000
    369       0.6041      1.00000
    370       0.6414      1.00000
    371       0.6509      1.00000
    372       0.6824      1.00000
    373       0.6954      1.00000
    374       0.7429      1.00000
    375       0.7493      1.00000
    376       0.7853      1.00000
    377       0.8627      1.00000
    378       0.8654      1.00000
    379       0.9677      1.00000
    380       1.0111      1.00000
    381       1.0704      1.00000
    382       1.0881      1.00000
    383       1.0952      1.00000
    384       1.1093      1.00000
    385       1.1540      1.00000
    386       1.1726      1.00000
    387       1.1772      1.00000
    388       1.2169      1.00000
    389       1.2410      1.00000
    390       1.2524      1.00000
    391       1.2574      1.00000
    392       1.2601      1.00000
    393       1.2695      1.00000
    394       1.2784      1.00000
    395       1.2839      1.00000
    396       1.3054      1.00000
    397       1.3075      1.00000
    398       1.3255      1.00000
    399       1.3456      1.00000
    400       1.3696      1.00000
    401       1.3753      1.00000
    402       1.3798      1.00000
    403       1.4056      1.00000
    404       1.4180      1.00000
    405       1.4251      1.00000
    406       1.4433      1.00000
    407       1.4545      1.00000
    408       1.4548      1.00000
    409       1.5002      1.00000
    410       1.5241      1.00000
    411       1.5651      1.00000
    412       1.6376      1.00000
    413       1.6557      1.00000
    414       1.6732      1.00000
    415       1.7567      1.00000
    416       1.8384      1.00000
    417       1.8642      1.00000
    418       1.8678      1.00000
    419       1.8929      1.00000
    420       1.9082      1.00000
    421       1.9137      1.00000
    422       1.9446      1.00000
    423       2.0021      1.00000
    424       2.0101      1.00000
    425       2.0278      1.00000
    426       2.0311      1.00000
    427       2.0402      1.00000
    428       2.0489      1.00000
    429       5.9134      0.00000
    430       6.2810      0.00000
    431       6.3524      0.00000
    432       6.7145      0.00000
    433       6.8156      0.00000
    434       6.8414      0.00000
    435       6.8452      0.00000
    436       6.8896      0.00000
    437       6.9064      0.00000
    438       6.9112      0.00000
    439       6.9129      0.00000
    440       6.9258      0.00000
    441       7.0020      0.00000
    442       7.0049      0.00000
    443       7.0300      0.00000
    444       7.0360      0.00000
    445       7.0370      0.00000
    446       7.0474      0.00000
    447       7.0724      0.00000
    448       7.0905      0.00000
    449       7.1118      0.00000
    450       7.1196      0.00000
    451       7.1232      0.00000
    452       7.1298      0.00000
    453       7.1445      0.00000
    454       7.1571      0.00000
    455       7.1920      0.00000
    456       7.2058      0.00000
    457       7.2087      0.00000
    458       7.2180      0.00000
    459       7.2191      0.00000
    460       7.2579      0.00000
    461       7.2608      0.00000
    462       7.2713      0.00000
    463       7.2929      0.00000
    464       7.3199      0.00000
    465       7.3382      0.00000
    466       7.3426      0.00000
    467       7.3487      0.00000
    468       7.3825      0.00000
    469       7.3861      0.00000
    470       7.4300      0.00000
    471       7.4399      0.00000
    472       7.4404      0.00000
    473       7.4565      0.00000
    474       7.4573      0.00000
    475       7.4607      0.00000
    476       7.4668      0.00000
    477       7.4713      0.00000
    478       7.4806      0.00000
    479       7.4925      0.00000
    480       7.4962      0.00000
    481       7.5177      0.00000
    482       7.5290      0.00000
    483       7.5313      0.00000
    484       7.5380      0.00000
    485       7.5462      0.00000
    486       7.5689      0.00000
    487       7.6178      0.00000
    488       7.6267      0.00000
    489       7.6686      0.00000
    490       7.6798      0.00000
    491       7.7133      0.00000
    492       7.7266      0.00000
    493       7.7661      0.00000
    494       7.7663      0.00000
    495       7.7863      0.00000
    496       7.8054      0.00000
    497       7.8382      0.00000
    498       7.8641      0.00000
    499       7.8757      0.00000
    500       7.9042      0.00000
    501       7.9084      0.00000
    502       7.9473      0.00000
    503       7.9657      0.00000
    504       7.9829      0.00000
    505       7.9847      0.00000
    506       8.0399      0.00000
    507       8.0580      0.00000
    508       8.1548      0.00000
    509       8.1824      0.00000
    510       8.1852      0.00000
    511       8.2427      0.00000
    512       8.2565      0.00000
    513       8.3096      0.00000
    514       8.3485      0.00000
    515       8.3546      0.00000
    516       8.3619      0.00000
    517       8.3933      0.00000
    518       8.3953      0.00000
    519       8.4013      0.00000
    520       8.4082      0.00000
    521       8.4193      0.00000
    522       8.4347      0.00000
    523       8.4700      0.00000
    524       8.4884      0.00000
    525       8.4970      0.00000
    526       8.5254      0.00000
    527       8.5392      0.00000
    528       8.6108      0.00000
    529       8.6369      0.00000
    530       8.6394      0.00000
    531       8.6859      0.00000
    532       8.7367      0.00000
    533       8.7701      0.00000
    534       8.7732      0.00000
    535       8.8399      0.00000
    536       8.9153      0.00000
    537       9.0744      0.00000
    538       9.0851      0.00000
    539       9.0998      0.00000
    540       9.1369      0.00000
    541       9.1404      0.00000
    542       9.2093      0.00000
    543       9.2106      0.00000
    544       9.2526      0.00000
    545       9.2554      0.00000
    546       9.5853      0.00000
    547       9.6386      0.00000
    548       9.6872      0.00000
    549       9.7407      0.00000
    550       9.7440      0.00000
    551       9.7610      0.00000
    552       9.7692      0.00000
    553       9.7998      0.00000
    554       9.8222      0.00000
    555       9.8401      0.00000
    556       9.8414      0.00000
    557       9.8562      0.00000
    558       9.8905      0.00000
    559       9.9446      0.00000
    560       9.9866      0.00000
    561       9.9893      0.00000
    562      10.0316      0.00000
    563      10.0361      0.00000
    564      10.0494      0.00000
    565      10.0606      0.00000
    566      10.0825      0.00000
    567      10.1060      0.00000
    568      10.1483      0.00000
 Fermi energy:         2.3964556557

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5510      1.00000
      2     -58.5504      1.00000
      3     -58.5288      1.00000
      4     -58.5074      1.00000
      5     -58.5027      1.00000
      6     -58.5008      1.00000
      7     -58.4945      1.00000
      8     -58.4933      1.00000
      9     -58.4884      1.00000
     10     -58.4866      1.00000
     11     -58.4839      1.00000
     12     -58.4804      1.00000
     13     -58.4798      1.00000
     14     -58.4793      1.00000
     15     -58.4770      1.00000
     16     -58.4761      1.00000
     17     -58.4737      1.00000
     18     -58.4698      1.00000
     19     -58.4692      1.00000
     20     -58.4689      1.00000
     21     -58.4643      1.00000
     22     -58.4620      1.00000
     23     -58.4600      1.00000
     24     -58.4557      1.00000
     25     -58.4547      1.00000
     26     -58.4537      1.00000
     27     -58.4507      1.00000
     28     -58.4499      1.00000
     29     -58.4426      1.00000
     30     -58.4422      1.00000
     31     -58.2530      1.00000
     32     -58.2030      1.00000
     33     -58.2016      1.00000
     34     -58.0927      1.00000
     35     -58.0921      1.00000
     36     -33.3425      1.00000
     37     -33.3337      1.00000
     38     -33.3271      1.00000
     39     -33.3253      1.00000
     40     -33.3164      1.00000
     41     -33.3162      1.00000
     42     -33.3134      1.00000
     43     -33.2931      1.00000
     44     -33.2864      1.00000
     45     -33.2688      1.00000
     46     -33.2675      1.00000
     47     -33.2641      1.00000
     48     -33.2636      1.00000
     49     -33.2480      1.00000
     50     -33.2479      1.00000
     51     -33.2441      1.00000
     52     -33.2399      1.00000
     53     -33.2380      1.00000
     54     -33.2204      1.00000
     55     -33.2183      1.00000
     56     -33.2095      1.00000
     57     -33.2038      1.00000
     58     -33.2005      1.00000
     59     -33.1969      1.00000
     60     -33.1883      1.00000
     61     -33.1820      1.00000
     62     -33.1781      1.00000
     63     -33.1664      1.00000
     64     -33.1476      1.00000
     65     -33.1418      1.00000
     66     -33.1394      1.00000
     67     -33.1367      1.00000
     68     -33.1318      1.00000
     69     -33.1314      1.00000
     70     -33.1279      1.00000
     71     -33.1192      1.00000
     72     -33.1175      1.00000
     73     -33.1131      1.00000
     74     -33.1104      1.00000
     75     -33.1100      1.00000
     76     -33.1090      1.00000
     77     -33.1067      1.00000
     78     -33.1041      1.00000
     79     -33.0963      1.00000
     80     -33.0962      1.00000
     81     -33.0959      1.00000
     82     -33.0936      1.00000
     83     -33.0919      1.00000
     84     -33.0915      1.00000
     85     -33.0875      1.00000
     86     -33.0851      1.00000
     87     -33.0795      1.00000
     88     -33.0779      1.00000
     89     -33.0593      1.00000
     90     -33.0553      1.00000
     91     -33.0530      1.00000
     92     -33.0502      1.00000
     93     -33.0477      1.00000
     94     -33.0421      1.00000
     95     -33.0403      1.00000
     96     -33.0387      1.00000
     97     -33.0345      1.00000
     98     -33.0270      1.00000
     99     -33.0259      1.00000
    100     -33.0204      1.00000
    101     -33.0076      1.00000
    102     -33.0057      1.00000
    103     -32.9967      1.00000
    104     -32.9950      1.00000
    105     -32.9920      1.00000
    106     -32.9910      1.00000
    107     -32.9884      1.00000
    108     -32.9821      1.00000
    109     -32.9804      1.00000
    110     -32.9769      1.00000
    111     -32.9753      1.00000
    112     -32.9717      1.00000
    113     -32.9638      1.00000
    114     -32.9637      1.00000
    115     -32.9591      1.00000
    116     -32.9583      1.00000
    117     -32.9576      1.00000
    118     -32.9574      1.00000
    119     -32.9485      1.00000
    120     -32.9407      1.00000
    121     -32.9351      1.00000
    122     -32.9290      1.00000
    123     -32.9182      1.00000
    124     -32.9178      1.00000
    125     -32.9164      1.00000
    126     -32.9126      1.00000
    127     -32.9080      1.00000
    128     -32.9068      1.00000
    129     -32.8990      1.00000
    130     -32.8327      1.00000
    131     -32.8097      1.00000
    132     -32.7997      1.00000
    133     -32.7670      1.00000
    134     -32.7557      1.00000
    135     -32.7181      1.00000
    136     -32.6993      1.00000
    137     -32.6584      1.00000
    138     -32.6561      1.00000
    139     -32.6436      1.00000
    140     -32.6329      1.00000
    141     -17.2057      1.00000
    142     -16.8384      1.00000
    143     -16.8260      1.00000
    144     -16.8030      1.00000
    145     -16.7478      1.00000
    146     -16.6194      1.00000
    147     -16.5900      1.00000
    148     -16.5847      1.00000
    149     -16.5450      1.00000
    150     -16.5270      1.00000
    151     -16.4537      1.00000
    152     -16.3056      1.00000
    153     -16.3055      1.00000
    154     -16.2466      1.00000
    155     -16.1765      1.00000
    156     -16.0957      1.00000
    157     -16.0079      1.00000
    158     -16.0026      1.00000
    159     -15.9961      1.00000
    160     -15.9759      1.00000
    161     -15.9756      1.00000
    162     -15.9635      1.00000
    163     -15.9601      1.00000
    164     -15.9580      1.00000
    165     -15.9440      1.00000
    166     -15.9295      1.00000
    167     -15.9257      1.00000
    168     -15.9189      1.00000
    169     -15.9060      1.00000
    170     -15.9032      1.00000
    171     -15.8975      1.00000
    172     -15.8891      1.00000
    173     -15.8837      1.00000
    174     -15.8753      1.00000
    175     -15.8624      1.00000
    176     -15.8226      1.00000
    177     -15.8078      1.00000
    178     -15.7460      1.00000
    179     -15.7414      1.00000
    180     -15.7134      1.00000
    181     -15.6944      1.00000
    182     -15.6838      1.00000
    183     -15.6730      1.00000
    184     -15.6590      1.00000
    185     -15.6279      1.00000
    186     -15.6252      1.00000
    187     -15.6040      1.00000
    188     -15.5958      1.00000
    189     -15.5927      1.00000
    190     -15.5782      1.00000
    191     -15.5606      1.00000
    192     -15.5550      1.00000
    193     -15.5511      1.00000
    194     -15.5400      1.00000
    195     -15.5343      1.00000
    196     -15.5234      1.00000
    197     -15.5131      1.00000
    198     -15.4927      1.00000
    199     -15.4916      1.00000
    200     -15.4725      1.00000
    201     -15.4690      1.00000
    202     -15.4230      1.00000
    203     -15.4098      1.00000
    204     -15.3858      1.00000
    205     -15.3744      1.00000
    206     -15.3731      1.00000
    207     -15.0320      1.00000
    208     -15.0149      1.00000
    209     -14.8189      1.00000
    210     -14.6274      1.00000
    211     -14.6129      1.00000
    212     -14.4912      1.00000
    213      -3.0523      1.00000
    214      -3.0437      1.00000
    215      -3.0297      1.00000
    216      -3.0236      1.00000
    217      -3.0219      1.00000
    218      -3.0099      1.00000
    219      -2.9833      1.00000
    220      -2.9768      1.00000
    221      -2.9727      1.00000
    222      -2.9496      1.00000
    223      -2.9478      1.00000
    224      -2.9354      1.00000
    225      -2.9193      1.00000
    226      -2.9137      1.00000
    227      -2.8889      1.00000
    228      -2.8666      1.00000
    229      -2.8363      1.00000
    230      -2.8221      1.00000
    231      -2.8079      1.00000
    232      -2.7116      1.00000
    233      -2.7064      1.00000
    234      -2.5720      1.00000
    235      -2.5503      1.00000
    236      -2.4327      1.00000
    237      -2.3861      1.00000
    238      -2.3845      1.00000
    239      -2.3827      1.00000
    240      -2.3776      1.00000
    241      -2.2847      1.00000
    242      -2.2257      1.00000
    243      -2.2244      1.00000
    244      -2.2226      1.00000
    245      -2.0888      1.00000
    246      -2.0303      1.00000
    247      -1.9872      1.00000
    248      -1.9532      1.00000
    249      -1.9476      1.00000
    250      -1.9465      1.00000
    251      -1.9383      1.00000
    252      -1.9264      1.00000
    253      -1.9240      1.00000
    254      -1.9178      1.00000
    255      -1.9105      1.00000
    256      -1.9062      1.00000
    257      -1.9028      1.00000
    258      -1.8799      1.00000
    259      -1.8795      1.00000
    260      -1.8447      1.00000
    261      -1.8158      1.00000
    262      -1.8147      1.00000
    263      -1.8140      1.00000
    264      -1.7985      1.00000
    265      -1.7688      1.00000
    266      -1.7581      1.00000
    267      -1.7334      1.00000
    268      -1.6907      1.00000
    269      -1.6576      1.00000
    270      -1.6529      1.00000
    271      -1.6344      1.00000
    272      -1.6308      1.00000
    273      -1.6236      1.00000
    274      -1.5041      1.00000
    275      -1.4562      1.00000
    276      -1.4349      1.00000
    277      -1.4070      1.00000
    278      -1.3778      1.00000
    279      -1.3697      1.00000
    280      -1.3504      1.00000
    281      -1.3331      1.00000
    282      -1.3173      1.00000
    283      -1.2875      1.00000
    284      -1.2866      1.00000
    285      -1.2742      1.00000
    286      -1.2687      1.00000
    287      -1.2560      1.00000
    288      -1.2459      1.00000
    289      -1.2310      1.00000
    290      -1.2221      1.00000
    291      -1.2178      1.00000
    292      -1.2151      1.00000
    293      -1.1916      1.00000
    294      -1.1803      1.00000
    295      -1.1661      1.00000
    296      -1.1445      1.00000
    297      -1.1426      1.00000
    298      -1.1353      1.00000
    299      -1.1207      1.00000
    300      -1.1182      1.00000
    301      -1.0852      1.00000
    302      -1.0790      1.00000
    303      -1.0783      1.00000
    304      -1.0691      1.00000
    305      -1.0428      1.00000
    306      -1.0377      1.00000
    307      -1.0368      1.00000
    308      -1.0282      1.00000
    309      -1.0144      1.00000
    310      -1.0065      1.00000
    311      -0.9961      1.00000
    312      -0.9881      1.00000
    313      -0.9324      1.00000
    314      -0.9110      1.00000
    315      -0.9107      1.00000
    316      -0.8852      1.00000
    317      -0.8682      1.00000
    318      -0.8220      1.00000
    319      -0.8209      1.00000
    320      -0.7636      1.00000
    321      -0.7371      1.00000
    322      -0.6907      1.00000
    323      -0.5869      1.00000
    324      -0.5734      1.00000
    325      -0.5592      1.00000
    326      -0.3507      1.00000
    327      -0.2708      1.00000
    328      -0.2458      1.00000
    329      -0.2404      1.00000
    330      -0.2183      1.00000
    331      -0.2092      1.00000
    332      -0.1823      1.00000
    333      -0.1663      1.00000
    334      -0.1376      1.00000
    335      -0.1285      1.00000
    336      -0.1270      1.00000
    337      -0.1238      1.00000
    338      -0.1203      1.00000
    339      -0.1143      1.00000
    340      -0.0976      1.00000
    341      -0.0370      1.00000
    342      -0.0155      1.00000
    343       0.0187      1.00000
    344       0.0415      1.00000
    345       0.0943      1.00000
    346       0.1567      1.00000
    347       0.2073      1.00000
    348       0.3388      1.00000
    349       0.3807      1.00000
    350       0.3985      1.00000
    351       0.4264      1.00000
    352       0.4472      1.00000
    353       0.4482      1.00000
    354       0.4509      1.00000
    355       0.4527      1.00000
    356       0.4689      1.00000
    357       0.4869      1.00000
    358       0.4917      1.00000
    359       0.5382      1.00000
    360       0.5463      1.00000
    361       0.5558      1.00000
    362       0.5710      1.00000
    363       0.5893      1.00000
    364       0.6197      1.00000
    365       0.6681      1.00000
    366       0.6973      1.00000
    367       0.7145      1.00000
    368       0.7188      1.00000
    369       0.7896      1.00000
    370       0.7947      1.00000
    371       0.7976      1.00000
    372       0.8676      1.00000
    373       0.8715      1.00000
    374       0.9300      1.00000
    375       0.9698      1.00000
    376       1.0782      1.00000
    377       1.1010      1.00000
    378       1.1391      1.00000
    379       1.1678      1.00000
    380       1.1728      1.00000
    381       1.1770      1.00000
    382       1.2012      1.00000
    383       1.2362      1.00000
    384       1.2619      1.00000
    385       1.2621      1.00000
    386       1.2639      1.00000
    387       1.2712      1.00000
    388       1.2842      1.00000
    389       1.3001      1.00000
    390       1.3222      1.00000
    391       1.3248      1.00000
    392       1.3290      1.00000
    393       1.3309      1.00000
    394       1.3587      1.00000
    395       1.3781      1.00000
    396       1.3818      1.00000
    397       1.3904      1.00000
    398       1.4154      1.00000
    399       1.4533      1.00000
    400       1.4730      1.00000
    401       1.4767      1.00000
    402       1.5083      1.00000
    403       1.5456      1.00000
    404       1.5522      1.00000
    405       1.5825      1.00000
    406       1.5967      1.00000
    407       1.6283      1.00000
    408       1.6933      1.00000
    409       1.7028      1.00000
    410       1.7252      1.00000
    411       1.7783      1.00000
    412       1.8525      1.00000
    413       1.8652      1.00000
    414       1.9086      1.00000
    415       1.9123      1.00000
    416       1.9224      1.00000
    417       1.9995      1.00000
    418       2.0059      1.00000
    419       2.0135      1.00000
    420       2.0473      1.00000
    421       2.0950      1.00000
    422       2.0983      1.00000
    423       2.1212      1.00000
    424       2.1456      1.00000
    425       4.6871      0.00000
    426       4.7159      0.00000
    427       4.7573      0.00000
    428       4.7823      0.00000
    429       5.9122      0.00000
    430       6.2692      0.00000
    431       6.3737      0.00000
    432       6.7137      0.00000
    433       6.8100      0.00000
    434       6.8369      0.00000
    435       6.8510      0.00000
    436       6.8856      0.00000
    437       6.9078      0.00000
    438       6.9247      0.00000
    439       6.9258      0.00000
    440       6.9280      0.00000
    441       6.9958      0.00000
    442       7.0214      0.00000
    443       7.0279      0.00000
    444       7.0300      0.00000
    445       7.0431      0.00000
    446       7.0593      0.00000
    447       7.0793      0.00000
    448       7.0915      0.00000
    449       7.1169      0.00000
    450       7.1328      0.00000
    451       7.1335      0.00000
    452       7.1526      0.00000
    453       7.1565      0.00000
    454       7.1575      0.00000
    455       7.1929      0.00000
    456       7.2079      0.00000
    457       7.2177      0.00000
    458       7.2610      0.00000
    459       7.2621      0.00000
    460       7.2632      0.00000
    461       7.2714      0.00000
    462       7.2869      0.00000
    463       7.2878      0.00000
    464       7.3192      0.00000
    465       7.3412      0.00000
    466       7.3459      0.00000
    467       7.3460      0.00000
    468       7.3779      0.00000
    469       7.3908      0.00000
    470       7.4233      0.00000
    471       7.4410      0.00000
    472       7.4487      0.00000
    473       7.4588      0.00000
    474       7.4618      0.00000
    475       7.4685      0.00000
    476       7.4926      0.00000
    477       7.4972      0.00000
    478       7.5032      0.00000
    479       7.5093      0.00000
    480       7.5103      0.00000
    481       7.5160      0.00000
    482       7.5218      0.00000
    483       7.5384      0.00000
    484       7.5648      0.00000
    485       7.5704      0.00000
    486       7.6017      0.00000
    487       7.6616      0.00000
    488       7.6792      0.00000
    489       7.7066      0.00000
    490       7.7311      0.00000
    491       7.7647      0.00000
    492       7.7668      0.00000
    493       7.7691      0.00000
    494       7.7872      0.00000
    495       7.7890      0.00000
    496       7.8642      0.00000
    497       7.8722      0.00000
    498       7.8965      0.00000
    499       7.9046      0.00000
    500       7.9101      0.00000
    501       7.9185      0.00000
    502       7.9497      0.00000
    503       7.9956      0.00000
    504       8.0122      0.00000
    505       8.0507      0.00000
    506       8.0647      0.00000
    507       8.1573      0.00000
    508       8.1896      0.00000
    509       8.2072      0.00000
    510       8.2627      0.00000
    511       8.2641      0.00000
    512       8.3106      0.00000
    513       8.3265      0.00000
    514       8.3524      0.00000
    515       8.3546      0.00000
    516       8.3613      0.00000
    517       8.3975      0.00000
    518       8.4028      0.00000
    519       8.4052      0.00000
    520       8.4182      0.00000
    521       8.4253      0.00000
    522       8.4422      0.00000
    523       8.4718      0.00000
    524       8.4894      0.00000
    525       8.4983      0.00000
    526       8.5342      0.00000
    527       8.6137      0.00000
    528       8.6218      0.00000
    529       8.6635      0.00000
    530       8.6692      0.00000
    531       8.6886      0.00000
    532       8.7473      0.00000
    533       8.7753      0.00000
    534       8.7805      0.00000
    535       8.8483      0.00000
    536       8.9216      0.00000
    537       9.0736      0.00000
    538       9.0888      0.00000
    539       9.1138      0.00000
    540       9.1379      0.00000
    541       9.1407      0.00000
    542       9.2114      0.00000
    543       9.2195      0.00000
    544       9.2557      0.00000
    545       9.2860      0.00000
    546       9.6002      0.00000
    547       9.6383      0.00000
    548       9.7014      0.00000
    549       9.7467      0.00000
    550       9.7620      0.00000
    551       9.7718      0.00000
    552       9.7800      0.00000
    553       9.8128      0.00000
    554       9.8274      0.00000
    555       9.8438      0.00000
    556       9.8448      0.00000
    557       9.8556      0.00000
    558       9.8945      0.00000
    559       9.9612      0.00000
    560       9.9976      0.00000
    561      10.0137      0.00000
    562      10.0389      0.00000
    563      10.0432      0.00000
    564      10.0525      0.00000
    565      10.0656      0.00000
    566      10.0855      0.00000
    567      10.1087      0.00000
    568      10.1511      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
 -4.753 -19.266   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.266   7.222   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.013 -23.231  -0.000  -0.010   7.603   0.000
 -0.000  -0.000  -0.000  -0.000 -23.241   0.000   0.000   7.610
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.603   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.007   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.263   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.263   7.219   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.168   0.013  -0.000   7.560  -0.010   0.000
  0.012   0.002   0.013 -23.230  -0.000  -0.010   7.603   0.000
 -0.000  -0.000  -0.000  -0.000 -23.239   0.000   0.000   7.609
 -0.017   0.002   7.560  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.603   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.609  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000   0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.001  -0.000  -0.039  -0.003   0.000  -0.002   0.194  -0.195   0.000  -0.152   0.002  -0.119   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.149  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.032  -0.000   0.275  -0.000   0.024  -0.017
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.001   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.001  -0.001   2.826  -0.005   0.005   0.197   0.013  -1.674   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.902  -0.258  -0.003  -0.532   0.003  -2.424   0.149
 -0.007  -0.195   0.015   0.013  -0.000   0.070   0.032  -0.001   0.005  -0.258   8.561   0.004   0.235  -0.003   0.147  -5.555
 -0.000   0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.197  -0.003   0.004   3.294   0.003  -0.123   0.002  -0.003
 -0.021  -0.152   0.032   0.056  -0.000   0.149   0.275  -0.001   0.013  -0.532   0.235   0.003   9.918  -0.009   0.338  -0.140
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.674   0.003  -0.003  -0.123  -0.009   0.994  -0.002   0.002
 -0.013  -0.119   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.424   0.147   0.002   0.338  -0.002   1.527  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.017   0.000  -0.003   0.149  -5.555  -0.003  -0.140   0.002  -0.091   3.649
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.124   0.002  -0.003  -2.091  -0.002   0.078  -0.001   0.002
  0.020   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.001  -0.009   0.338  -0.140  -0.002  -6.529   0.006  -0.224   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.320   1.618  10.167
    9        2.239   6.331   1.689  10.259
   10        2.239   6.331   1.689  10.259
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.173
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.125
   56        1.576   3.550   0.000   5.125
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.564   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.123
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.652  57.033 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.049
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.049
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.058   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1192: real time    0.1192
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  120.0185: real time  134.8121
    FORNL :  cpu time    0.8932: real time    0.9136
    STRESS:  cpu time    2.5284: real time    2.6481
    FORCOR:  cpu time    0.3506: real time    0.3509
    FORHAR:  cpu time    0.0438: real time    0.0438
    MIXING:  cpu time    0.0035: real time    0.0035
    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  -21676.50623-21532.68156-14630.91027    -2.23676     0.92176     2.40143
  Hartree  7185.20998  7208.15450 11745.56560    -1.17919     0.51142     1.31559
  E(xc)   -3309.34498 -3309.56083 -3308.25649    -0.00197     0.00108     0.00276
  Local     168.66952    40.03616-11328.36902     3.32232    -1.42783    -3.70826
  n-local -1025.21732 -1019.65766 -1022.51286     0.02033    -0.02160    -0.03621
  augment  2313.43916  2309.65632  2305.18356    -0.00869     0.00780     0.02140
  Kinetic 15846.72009 15812.38191 15745.06407     0.10653     0.00885     0.04772
  Fock    -2678.03880 -2678.75672 -2680.29753     0.02075    -0.03022    -0.04507
  -------------------------------------------------------------------------------------
  Total      -5.82536    -1.18466    -5.28971     0.04332    -0.02876    -0.00064
  in kB      -7.60144    -1.54584    -6.90249     0.05653    -0.03752    -0.00083
  external pressure =       -5.35 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
 -----------------------------------------------------------------------------------------------
   0.138E+00 0.107E+03 -.381E+02   -.135E+00 -.107E+03 0.385E+02   0.160E-03 -.121E+01 -.404E+00   -.563E-03 -.260E-02 -.131E-02
   -.324E+00 -.107E+03 -.382E+02   0.321E+00 0.107E+03 0.385E+02   0.177E-02 0.121E+01 -.404E+00   -.201E-02 0.304E-02 -.161E-02
   0.134E+03 0.117E+00 -.225E+02   -.134E+03 -.114E+00 0.222E+02   0.365E+00 0.489E-02 -.354E+00   -.572E-03 0.124E-02 -.436E-02
   0.233E+02 0.490E+02 0.424E-02   -.234E+02 -.488E+02 -.298E-01   -.981E-01 0.187E+00 0.689E-01   -.116E-02 -.878E-03 -.112E-02
   0.231E+02 -.488E+02 0.231E+00   -.231E+02 0.486E+02 -.240E+00   -.101E+00 -.188E+00 0.731E-01   -.265E-02 0.398E-02 -.126E-02
   -.134E+03 -.133E+00 -.226E+02   0.134E+03 0.131E+00 0.222E+02   -.363E+00 -.698E-02 -.355E+00   0.194E-02 -.654E-03 -.413E-02
   -.230E+02 0.487E+02 0.325E+00   0.231E+02 -.485E+02 -.335E+00   0.104E+00 0.183E+00 0.723E-01   0.370E-02 -.290E-02 -.130E-02
   -.233E+02 -.490E+02 0.139E-01   0.234E+02 0.488E+02 -.350E-01   0.990E-01 -.189E+00 0.684E-01   0.186E-02 0.257E-02 -.164E-02
   0.754E-01 -.202E+03 -.975E+02   -.103E+00 0.202E+03 0.990E+02   0.189E-02 -.900E+00 0.251E+01   -.295E-02 0.620E-02 -.188E-02
   -.218E-01 0.202E+03 -.975E+02   0.451E-01 -.202E+03 0.991E+02   0.163E-02 0.899E+00 0.250E+01   -.155E-02 -.670E-02 -.158E-02
   -.207E+00 0.506E-01 -.114E+02   0.207E+00 -.532E-01 0.122E+02   -.525E-02 0.128E-03 0.307E+00   -.172E-02 0.740E-03 0.246E-02
   0.475E+02 -.464E+02 -.496E+02   -.477E+02 0.462E+02 0.493E+02   -.215E+00 -.888E-01 -.364E+00   -.118E-02 0.153E-02 -.143E-02
   0.483E+02 0.455E+02 -.497E+02   -.485E+02 -.453E+02 0.493E+02   -.738E-01 0.325E-01 -.367E+00   -.992E-03 -.274E-02 -.570E-03
   0.140E+02 -.277E-01 -.179E+02   -.140E+02 0.151E-01 0.178E+02   -.956E-01 -.288E-03 -.128E+00   -.180E-02 0.795E-03 -.291E-02
   -.484E+02 -.456E+02 -.497E+02   0.486E+02 0.454E+02 0.493E+02   0.666E-01 -.331E-01 -.370E+00   0.304E-02 0.186E-02 -.232E-02
   -.476E+02 0.464E+02 -.498E+02   0.478E+02 -.462E+02 0.494E+02   0.198E+00 0.887E-01 -.373E+00   0.285E-02 -.199E-02 -.116E-02
   -.146E+02 -.124E+00 -.178E+02   0.145E+02 0.134E+00 0.177E+02   0.773E-01 -.617E-03 -.128E+00   0.301E-02 0.523E-03 -.300E-02
   0.302E+02 -.502E+02 0.673E+01   -.306E+02 0.497E+02 -.626E+01   -.521E+00 -.379E+00 0.199E+00   0.250E-03 0.149E-02 0.280E-02
   0.300E+02 0.502E+02 0.754E+01   -.305E+02 -.497E+02 -.703E+01   -.464E+00 0.411E+00 0.236E+00   -.217E-02 -.338E-02 0.964E-03
   0.609E+01 0.213E+00 0.110E+02   -.616E+01 -.219E+00 -.110E+02   -.119E+00 0.339E-01 0.218E-01   -.249E-02 0.855E-03 0.150E-03
   0.414E+00 -.202E+02 0.475E+01   -.415E+00 0.200E+02 -.464E+01   -.219E-01 -.203E+00 0.857E-01   0.238E-02 0.158E-02 0.234E-02
   -.963E-01 0.202E+02 0.476E+01   0.901E-01 -.201E+02 -.466E+01   0.234E-01 0.197E+00 0.850E-01   0.181E-03 -.348E-02 0.217E-02
   0.719E+00 -.209E+00 0.792E+01   -.733E+00 0.210E+00 -.786E+01   0.501E-01 -.196E-01 0.105E+00   0.199E-02 -.708E-04 0.161E-02
   -.300E+02 -.503E+02 0.741E+01   0.304E+02 0.498E+02 -.690E+01   0.467E+00 -.413E+00 0.236E+00   0.170E-02 0.330E-02 0.218E-02
   -.303E+02 0.503E+02 0.662E+01   0.308E+02 -.499E+02 -.615E+01   0.508E+00 0.386E+00 0.197E+00   -.513E-03 -.273E-02 0.326E-02
   -.650E+01 -.174E+00 0.108E+02   0.658E+01 0.176E+00 -.109E+02   0.120E+00 -.222E-01 0.212E-01   0.147E-02 0.836E-03 0.529E-05
   0.149E+03 0.133E+00 0.222E+03   -.148E+03 -.119E+00 -.221E+03   0.630E+00 0.141E-01 0.114E+01   -.331E-02 -.193E-02 -.169E-02
   0.381E+02 0.598E+02 0.267E+02   -.381E+02 -.598E+02 -.269E+02   -.581E-01 -.652E-01 -.244E+00   -.675E-03 -.167E-02 0.241E-02
   0.381E+02 -.601E+02 0.268E+02   -.382E+02 0.601E+02 -.270E+02   -.515E-01 0.573E-01 -.245E+00   -.682E-03 0.315E-02 0.216E-02
   0.506E-01 0.187E+00 0.499E+02   -.528E-01 -.184E+00 -.495E+02   0.132E-02 0.425E-02 0.678E+00   0.156E-02 -.643E-03 0.561E-03
   0.238E+00 0.219E+02 0.160E+02   -.249E+00 -.220E+02 -.160E+02   -.621E-02 0.239E-01 0.370E-01   0.101E-02 -.107E-02 0.218E-02
   0.317E+00 -.216E+02 0.161E+02   -.310E+00 0.216E+02 -.161E+02   0.669E-02 -.128E-01 0.365E-01   0.177E-02 0.129E-02 0.197E-02
   -.149E+03 -.152E+00 0.222E+03   0.148E+03 0.139E+00 -.221E+03   -.629E+00 -.158E-01 0.114E+01   0.208E-02 0.159E-03 -.218E-02
   -.383E+02 0.600E+02 0.269E+02   0.384E+02 -.600E+02 -.271E+02   0.502E-01 -.595E-01 -.243E+00   -.806E-03 -.260E-02 0.304E-02
   -.382E+02 -.599E+02 0.267E+02   0.382E+02 0.599E+02 -.269E+02   0.565E-01 0.650E-01 -.246E+00   -.159E-03 0.221E-02 0.279E-02
   -.226E-01 0.470E-01 -.112E+03   0.280E-01 -.480E-01 0.112E+03   -.286E-02 0.124E-02 -.710E+00   -.769E-03 -.687E-03 0.354E-02
   0.526E+00 0.364E+02 0.769E+02   -.587E+00 -.358E+02 -.836E+02   0.559E-01 -.519E+00 0.587E+01   -.160E-02 0.121E-03 -.147E-03
   -.696E+00 -.365E+02 0.769E+02   0.773E+00 0.359E+02 -.837E+02   -.673E-01 0.518E+00 0.587E+01   -.118E-03 0.912E-03 -.566E-03
   0.368E+02 0.650E+00 0.833E+02   -.361E+02 -.726E+00 -.915E+02   -.559E+00 0.637E-01 0.718E+01   0.717E-03 -.117E-03 -.173E-02
   0.397E+01 0.168E+02 0.871E+02   -.321E+01 -.168E+02 -.942E+02   -.660E+00 -.382E-01 0.614E+01   -.992E-03 -.285E-02 -.193E-02
   0.367E+01 -.159E+02 0.869E+02   -.288E+01 0.158E+02 -.939E+02   -.687E+00 0.126E+00 0.611E+01   -.130E-02 0.421E-02 -.272E-02
   -.368E+02 -.585E+00 0.833E+02   0.362E+02 0.662E+00 -.915E+02   0.551E+00 -.655E-01 0.718E+01   0.331E-03 -.874E-03 -.189E-02
   -.382E+01 0.159E+02 0.869E+02   0.304E+01 -.158E+02 -.939E+02   0.678E+00 -.129E+00 0.611E+01   0.182E-02 -.360E-02 -.281E-02
   -.404E+01 -.169E+02 0.872E+02   0.329E+01 0.169E+02 -.943E+02   0.653E+00 0.347E-01 0.615E+01   0.188E-02 0.363E-02 -.270E-02
   0.335E+00 -.311E+03 -.214E+03   -.402E+00 0.328E+03 0.230E+03   0.624E-01 -.155E+02 -.140E+02   -.122E-02 0.315E-02 -.211E-02
   -.334E+00 0.311E+03 -.214E+03   0.392E+00 -.328E+03 0.230E+03   -.528E-01 0.155E+02 -.140E+02   -.942E-05 -.317E-02 -.146E-02
   -.164E-01 0.508E-01 -.120E+03   0.143E-01 -.556E-01 0.128E+03   0.267E-02 0.369E-02 -.671E+01   -.614E-03 0.132E-03 -.333E-02
   0.655E+02 -.204E+02 -.105E+03   -.676E+02 0.193E+02 0.112E+03   0.183E+01 0.966E+00 -.603E+01   0.114E-02 0.187E-02 -.278E-02
   0.660E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.188E+01 -.997E+00 -.602E+01   0.273E-03 -.183E-02 -.214E-02
   0.448E+01 0.112E+00 -.993E+02   -.441E+01 -.121E+00 0.106E+03   -.524E-01 0.493E-02 -.597E+01   -.200E-02 -.826E-05 -.628E-03
   -.660E+02 -.200E+02 -.105E+03   0.681E+02 0.189E+02 0.112E+03   -.188E+01 0.996E+00 -.602E+01   0.769E-03 0.143E-02 -.261E-02
   -.655E+02 0.205E+02 -.105E+03   0.676E+02 -.194E+02 0.112E+03   -.183E+01 -.961E+00 -.602E+01   -.500E-03 -.255E-02 -.246E-02
   -.449E+01 -.450E-01 -.996E+02   0.443E+01 0.482E-01 0.106E+03   0.491E-01 -.292E-02 -.599E+01   0.259E-02 -.252E-04 -.114E-02
   0.389E-01 -.795E-02 0.150E+03   -.425E-01 0.104E-01 -.152E+03   0.277E-02 -.172E-02 0.155E+01   -.751E-03 -.343E-03 -.752E-02
   0.348E-01 0.493E+02 -.747E+02   -.442E-01 -.495E+02 0.818E+02   0.997E-02 0.151E+00 -.621E+01   -.115E-02 0.806E-03 0.307E-02
   -.809E-01 -.493E+02 -.747E+02   0.868E-01 0.495E+02 0.818E+02   -.675E-02 -.150E+00 -.621E+01   -.140E-04 -.621E-03 0.339E-02
   0.402E+02 0.662E-01 -.469E+02   -.394E+02 -.738E-01 0.509E+02   -.709E+00 0.691E-02 -.350E+01   0.418E-03 -.408E-03 -.431E-03
   0.159E+02 0.145E+02 -.936E+02   -.163E+02 -.143E+02 0.101E+03   0.334E+00 -.203E+00 -.653E+01   -.175E-02 -.114E-02 0.322E-03
   0.155E+02 -.145E+02 -.938E+02   -.159E+02 0.142E+02 0.101E+03   0.297E+00 0.199E+00 -.655E+01   -.224E-02 0.233E-02 0.124E-02
   -.402E+02 -.193E-01 -.469E+02   0.394E+02 0.269E-01 0.509E+02   0.707E+00 -.706E-02 -.350E+01   0.290E-03 0.139E-03 -.379E-03
   -.155E+02 0.146E+02 -.938E+02   0.158E+02 -.144E+02 0.101E+03   -.291E+00 -.195E+00 -.655E+01   0.271E-02 -.205E-02 0.117E-02
   -.159E+02 -.146E+02 -.936E+02   0.163E+02 0.144E+02 0.101E+03   -.330E+00 0.199E+00 -.653E+01   0.203E-02 0.155E-02 0.109E-02
   0.265E+03 0.175E+00 0.124E+03   -.282E+03 -.231E+00 -.136E+03   0.155E+02 0.494E-01 0.107E+02   -.857E-03 -.102E-02 -.255E-02
   0.300E+02 0.371E+02 0.103E+03   -.305E+02 -.366E+02 -.110E+03   0.473E+00 -.505E+00 0.674E+01   0.145E-04 -.155E-02 0.126E-02
   0.302E+02 -.377E+02 0.103E+03   -.307E+02 0.371E+02 -.110E+03   0.471E+00 0.475E+00 0.675E+01   0.232E-03 0.151E-02 0.148E-02
   -.110E-01 0.219E-02 0.778E+02   0.143E-01 -.624E-03 -.816E+02   -.253E-02 -.144E-02 0.336E+01   0.760E-03 -.114E-03 -.431E-02
   0.964E-01 0.287E+02 0.101E+03   -.977E-01 -.299E+02 -.108E+03   -.567E-03 0.962E+00 0.632E+01   0.384E-03 0.811E-03 0.147E-03
   0.469E-01 -.288E+02 0.101E+03   -.517E-01 0.299E+02 -.108E+03   0.526E-02 -.963E+00 0.631E+01   0.774E-03 -.598E-03 0.467E-03
   -.265E+03 -.197E+00 0.124E+03   0.282E+03 0.250E+00 -.136E+03   -.155E+02 -.464E-01 0.107E+02   0.229E-03 0.378E-03 -.255E-02
   -.302E+02 0.376E+02 0.103E+03   0.308E+02 -.371E+02 -.110E+03   -.473E+00 -.478E+00 0.675E+01   -.101E-02 -.155E-02 0.135E-02
   -.300E+02 -.371E+02 0.103E+03   0.305E+02 0.366E+02 -.110E+03   -.469E+00 0.505E+00 0.675E+01   -.322E-03 0.201E-02 0.113E-02
   0.305E+02 -.362E+02 0.145E+03   -.300E+02 0.362E+02 -.153E+03   -.385E+00 -.175E-01 0.629E+01   -.254E-02 0.137E-02 0.132E-02
   0.307E+02 0.359E+02 0.145E+03   -.303E+02 -.359E+02 -.152E+03   -.357E+00 -.102E-01 0.622E+01   -.353E-02 -.206E-02 0.149E-02
   0.776E+01 0.271E+00 0.109E+03   -.750E+01 -.295E+00 -.116E+03   -.236E+00 0.201E-01 0.621E+01   0.983E-03 0.339E-03 0.220E-02
   -.175E-02 -.807E+01 0.112E+03   0.718E-02 0.797E+01 -.119E+03   -.758E-02 0.884E-01 0.639E+01   0.852E-03 0.110E-02 0.127E-02
   0.127E+00 0.782E+01 0.112E+03   -.136E+00 -.770E+01 -.119E+03   0.898E-02 -.110E+00 0.639E+01   0.813E-03 -.114E-02 0.461E-03
   0.785E-01 -.260E+00 0.106E+03   -.700E-01 0.282E+00 -.113E+03   -.793E-02 -.201E-01 0.625E+01   0.607E-03 0.186E-03 0.189E-02
   -.307E+02 -.359E+02 0.145E+03   0.303E+02 0.359E+02 -.152E+03   0.355E+00 0.134E-01 0.622E+01   0.276E-02 0.215E-02 0.229E-02
   -.306E+02 0.363E+02 0.145E+03   0.301E+02 -.363E+02 -.153E+03   0.380E+00 0.234E-01 0.629E+01   0.165E-02 -.196E-02 0.738E-03
   -.784E+01 -.153E+00 0.109E+03   0.758E+01 0.167E+00 -.116E+03   0.237E+00 -.126E-01 0.623E+01   -.175E-02 0.432E-04 0.271E-02
   0.223E+02 -.410E+00 -.112E+03   -.224E+02 0.455E+00 0.122E+03   0.931E-01 -.392E-01 -.867E+01   -.256E-02 -.116E-02 0.452E-02
   0.745E+01 0.118E+02 -.838E+02   -.730E+01 -.110E+02 0.902E+02   -.134E+00 -.763E+00 -.564E+01   -.151E-02 -.128E-02 0.891E-03
   0.734E+01 -.126E+02 -.838E+02   -.716E+01 0.119E+02 0.903E+02   -.152E+00 0.670E+00 -.565E+01   -.757E-03 0.286E-02 0.264E-02
   0.303E-01 0.258E+00 -.110E+03   -.324E-01 -.283E+00 0.119E+03   0.648E-03 0.212E-01 -.769E+01   0.106E-02 -.447E-03 0.260E-02
   0.346E+00 0.598E+01 -.929E+02   -.376E+00 -.561E+01 0.999E+02   0.261E-01 -.324E+00 -.610E+01   0.114E-02 0.721E-03 0.100E-02
   0.785E-01 -.552E+01 -.931E+02   -.771E-01 0.509E+01 0.100E+03   -.224E-02 0.380E+00 -.611E+01   0.664E-03 0.333E-03 0.179E-02
   -.223E+02 0.353E+00 -.112E+03   0.224E+02 -.383E+00 0.122E+03   -.952E-01 0.257E-01 -.868E+01   0.166E-02 -.857E-03 0.512E-02
   -.739E+01 0.125E+02 -.839E+02   0.721E+01 -.117E+02 0.904E+02   0.159E+00 -.690E+00 -.565E+01   -.468E-03 -.206E-02 0.234E-02
   -.742E+01 -.120E+02 -.838E+02   0.725E+01 0.111E+02 0.902E+02   0.144E+00 0.750E+00 -.564E+01   0.566E-03 0.216E-02 0.170E-02
   0.437E+02 -.399E+02 -.136E+03   -.450E+02 0.396E+02 0.143E+03   0.118E+01 0.236E+00 -.626E+01   -.712E-03 0.308E-02 0.105E-02
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.390E+02 0.144E+03   0.990E+00 -.265E+00 -.637E+01   -.155E-02 -.356E-02 0.414E-03
   0.876E+01 0.453E+00 -.109E+03   -.940E+01 -.486E+00 0.117E+03   0.561E+00 0.288E-01 -.651E+01   -.263E-02 0.486E-03 0.543E-03
   0.146E+01 -.764E+01 -.119E+03   -.164E+01 0.722E+01 0.127E+03   0.151E+00 0.380E+00 -.708E+01   0.783E-03 -.134E-02 -.196E-02
   -.117E+01 0.763E+01 -.119E+03   0.131E+01 -.720E+01 0.127E+03   -.123E+00 -.382E+00 -.708E+01   0.143E-02 0.853E-03 -.186E-02
   0.550E+00 -.431E-01 -.108E+03   -.598E+00 0.414E-01 0.115E+03   0.408E-01 0.104E-02 -.659E+01   0.133E-02 0.568E-03 -.239E-02
   -.417E+02 -.394E+02 -.137E+03   0.428E+02 0.391E+02 0.144E+03   -.969E+00 0.263E+00 -.637E+01   0.606E-03 0.300E-02 -.302E-04
   -.435E+02 0.399E+02 -.136E+03   0.449E+02 -.396E+02 0.143E+03   -.116E+01 -.234E+00 -.627E+01   -.557E-03 -.366E-02 0.739E-03
   -.849E+01 -.454E+00 -.109E+03   0.910E+01 0.484E+00 0.117E+03   -.532E+00 -.264E-01 -.649E+01   0.133E-02 0.292E-03 0.362E-04
   0.706E+00 -.417E+02 0.609E+02   -.783E+00 0.431E+02 -.646E+02   0.668E-01 -.130E+01 0.321E+01   -.112E-02 0.304E-02 0.206E-02
   -.551E+00 0.417E+02 0.611E+02   0.619E+00 -.432E+02 -.648E+02   -.599E-01 0.131E+01 0.322E+01   -.186E-02 -.374E-02 0.185E-02
   -.282E+00 0.441E-01 0.103E+03   0.313E+00 -.493E-01 -.110E+03   -.276E-01 0.418E-02 0.621E+01   -.163E-02 0.538E-03 0.136E-04
   0.225E+02 -.202E+02 0.106E+03   -.234E+02 0.210E+02 -.114E+03   0.765E+00 -.662E+00 0.729E+01   -.204E-02 0.155E-02 0.949E-03
   0.219E+02 0.202E+02 0.106E+03   -.227E+02 -.209E+02 -.114E+03   0.687E+00 0.656E+00 0.731E+01   -.105E-02 -.190E-02 0.187E-02
   0.805E+01 -.287E-01 0.102E+03   -.827E+01 0.302E-01 -.110E+03   0.195E+00 -.197E-02 0.647E+01   0.395E-03 0.861E-03 0.651E-03
   -.220E+02 -.202E+02 0.106E+03   0.228E+02 0.210E+02 -.114E+03   -.689E+00 -.663E+00 0.731E+01   0.225E-02 0.127E-02 0.214E-02
   -.226E+02 0.203E+02 0.106E+03   0.235E+02 -.211E+02 -.114E+03   -.765E+00 0.662E+00 0.729E+01   0.324E-02 -.211E-02 0.111E-02
   -.895E+01 -.837E-01 0.102E+03   0.927E+01 0.865E-01 -.109E+03   -.291E+00 -.256E-02 0.643E+01   0.807E-03 0.326E-03 0.449E-03
 -----------------------------------------------------------------------------------------------
   -.332E-01 -.858E-02 0.143E+02   0.171E-12 0.366E-12 0.853E-13   0.328E-01 -.752E-02 -.249E+01   0.162E-02 0.104E-02 0.110E-01
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00051      5.63979      2.38514        -0.001137      0.004279      0.001194
     -0.00049      9.45538      2.38511         0.000764     -0.006691      0.005470
      3.82552      1.88693      2.35037        -0.013224      0.001572      0.006924
      3.77163      5.66655      2.39939        -0.000056      0.007161      0.008805
      3.77099      9.42875      2.39979         0.002008     -0.008253      0.008344
      7.49584      1.88706      2.35036         0.012261     -0.002004      0.010773
      7.55044      5.66634      2.39986         0.001358      0.006884      0.005217
      7.54944      9.42905      2.39939         0.004156     -0.008992      0.010780
     -0.00293     -0.08080      0.11204        -0.004457     -0.001296      0.014667
      0.00243      3.85478      0.11162         0.003196      0.002161      0.010634
     -0.00012      7.54770     -0.01262         0.000831     -0.002183      0.005030
      3.75390     -0.01032     -0.01710         0.002425     -0.004680      0.003441
      3.76342      3.78135     -0.01723         0.001149      0.007411     -0.002758
      3.77359      7.54701     -0.00481         0.002710     -0.000874      0.009380
      7.55715     -0.00717     -0.01723         0.003219     -0.011086     -0.005035
      7.56646      3.78413     -0.01738        -0.000434      0.008589      0.003236
      7.54822      7.54842     -0.00409        -0.004742     -0.001559      0.014129
      1.85171     -0.03071      7.20065        -0.004278     -0.005086     -0.010609
      1.85735      3.80704      7.20305        -0.003909      0.008929     -0.008333
      1.88441      7.54913      7.18097         0.005421      0.001608     -0.005950
      5.65755     -0.01661      7.20465         0.001221      0.000730     -0.002928
      5.66348      3.78903      7.20450        -0.004711      0.002809     -0.002991
      5.66311      7.54644      7.18796        -0.003205     -0.000521     -0.006349
      9.46391     -0.03296      7.20301         0.003087     -0.006934     -0.002970
      9.46906      3.80502      7.20053         0.006375      0.001704     -0.004977
      9.43853      7.54678      7.18052         0.001150     -0.001931     -0.005571
      1.97909      1.88805      4.86925         0.012654      0.002211     -0.008848
      1.88543      5.66219      4.77561        -0.000200      0.003066      0.002462
      1.88535      9.43338      4.77532        -0.004148     -0.001894      0.001645
      5.66067      1.88676      4.84420        -0.000739      0.001120      0.008538
      5.66065      5.66009      4.79271        -0.002344      0.000203     -0.002453
      5.66071      9.43496      4.79320         0.001127     -0.000476     -0.008048
      9.34225      1.88580      4.86921        -0.011894     -0.002336     -0.009152
      9.43607      5.66179      4.77527         0.003738      0.004073      0.000310
      9.43583      9.43334      4.77535         0.000533     -0.003786     -0.004385
      0.00008      1.88705      0.14330         0.001160     -0.000279     -0.010097
     -0.00147      5.71106      0.36897         0.001520      0.002746     -0.009909
      0.00173      9.38423      0.36904        -0.001164      0.000864     -0.010070
      3.80932      1.88676      0.39361        -0.002806     -0.003210     -0.003776
      3.79807      5.66161      0.42467         0.000500     -0.008836     -0.004809
      3.79562      9.43342      0.42407         0.000631      0.010244     -0.005768
      7.51176      1.88728      0.39376         0.001871      0.001068     -0.005139
      7.52598      5.66171      0.42417        -0.000896     -0.008401     -0.006182
      7.52343      9.43391      0.42475        -0.001025      0.009190     -0.006541
     -0.00491     -0.07165      1.90633         0.003961      0.002752     -0.003776
      0.00427      3.84553      1.90605        -0.003349     -0.002090     -0.001866
     -0.00013      7.54766      1.95218         0.000082     -0.000433      0.000550
      3.68689      0.01679      1.99503         0.000502      0.003106     -0.006145
      3.68809      3.75671      1.99505         0.003772     -0.002375     -0.003876
      3.78019      7.54798      1.98994         0.001041     -0.003213     -0.003120
      7.63308      0.01729      1.99530        -0.004975      0.003449     -0.005598
      7.63423      3.75716      1.99515        -0.001426     -0.003996     -0.006415
      7.54137      7.54748      1.98984        -0.001617     -0.000079     -0.004017
      0.00005      1.88696      4.64778        -0.001458      0.000174      0.015289
      0.00026      5.64951      4.38503         0.000644     -0.002160     -0.004219
     -0.00023      9.44576      4.38499        -0.002078      0.002426     -0.004196
      3.79826      1.88690      4.37194         0.007418     -0.000091     -0.000334
      3.78304      5.67301      4.37631        -0.000231      0.001014     -0.001130
      3.78241      9.42232      4.37586        -0.001146     -0.003058      0.001894
      7.52297      1.88684      4.37197        -0.006013     -0.000115     -0.000382
      7.53920      5.67251      4.37575         0.000347      0.002287      0.001939
      7.53828      9.42251      4.37620         0.001583     -0.000997     -0.000171
      1.86887      1.88560      2.79214         0.000709      0.000374     -0.002755
      1.89423      5.68000      2.81417        -0.000003      0.000390     -0.001963
      1.89326      9.41699      2.81398        -0.001733      0.000305     -0.003037
      5.66059      1.88698      2.79606         0.001121     -0.000152      0.003764
      5.66105      5.61372      2.79993        -0.001833     -0.003508     -0.002250
      5.66026      9.48160      2.79987         0.001931      0.003658     -0.002102
      9.45248      1.88832      2.79211        -0.001886     -0.000277     -0.002672
      9.42818      5.67835      2.81388         0.001023      0.000041     -0.002187
      9.42708      9.41538      2.81407         0.000657     -0.000321     -0.000830
      1.93394     -0.00591      5.19086        -0.001431      0.000819      0.002296
      1.93473      3.78015      5.19016         0.001488      0.002688      0.000580
      1.89665      7.54812      5.20379        -0.009380     -0.001564      0.000167
      5.65991     -0.00202      5.21400        -0.002479      0.005934      0.003514
      5.66126      3.77532      5.21396         0.001862     -0.004871      0.003340
      5.66173      7.54716      5.20393        -0.000274     -0.000109      0.007608
      9.38668     -0.00615      5.18994        -0.001404     -0.002023      0.002696
      9.38747      3.77970      5.19074         0.000853      0.001129      0.001912
      9.42505      7.54742      5.20351         0.008793     -0.000776      0.002899
      1.89399      1.88750      6.77132        -0.000129     -0.000801      0.013791
      1.88168      5.66126      6.77493         0.001285     -0.005838     -0.001118
      1.88039      9.43462      6.77517        -0.000474      0.007304     -0.000846
      5.66057      1.88665      6.77975        -0.000373     -0.000858      0.003118
      5.66155      5.65977      6.77833         0.001049      0.001219      0.003496
      5.66053      9.43461      6.77825        -0.000674      0.002077      0.004064
      9.42721      1.88648      6.77129        -0.000372     -0.001189      0.013227
      9.44095      5.66069      6.77490         0.000258     -0.003893      0.000100
      9.43968      9.43430      6.77468        -0.001140      0.004030      0.001334
      1.88595     -0.05377      9.16289        -0.001386      0.001645     -0.000813
      1.88943      3.82897      9.16210        -0.001320     -0.001482      0.001129
      1.90111      7.54661      9.15566        -0.004845      0.000920     -0.001011
      5.65879     -0.02661      9.17766         0.000773      0.009706      0.002313
      5.66215      3.80024      9.17757         0.002145     -0.009453      0.002962
      5.66160      7.54731      9.16194         0.000460      0.000210     -0.000893
      9.43181     -0.05486      9.16220         0.000572      0.001716     -0.000927
      9.43509      3.82772      9.16277        -0.000330     -0.001768     -0.002740
      9.42077      7.54890      9.15556         0.003619     -0.000357     -0.002027
     -0.00122      0.02679      7.55439        -0.002512     -0.003976      0.000476
      0.00107      3.74714      7.55435        -0.002549      0.004467      0.000561
      0.00022      7.54770      7.57200        -0.002595      0.000162      0.003557
      3.77162      0.01265      7.60541        -0.000482     -0.001823      0.001854
      3.77507      3.76075      7.60526         0.002410      0.000989      0.002413
      3.77727      7.54769      7.59461         0.006868      0.000185     -0.005102
      7.54604      0.01307      7.60542        -0.000780     -0.001069      0.002316
      7.54935      3.76090      7.60544         0.001966      0.001817      0.000074
      7.54555      7.54722      7.59420        -0.006213      0.000406     -0.004043
 -----------------------------------------------------------------------------------
    total drift:                                0.022501     -0.008080     -0.192951


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02023174 eV

  energy  without entropy=    -1173.02023174  energy(sigma->0) =    -1173.02023174
 
 d Force = 0.4130621E-06[-0.138E-05, 0.220E-05]  d Energy =-0.2242159E-05 0.266E-05
 d Force =-0.7597774E-01[-0.760E-01,-0.760E-01]  d Ewald  =-0.7597708E-01-0.661E-06


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


    POTLOK:  cpu time    2.7646: real time    2.7776


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0492
    FEWALD:  cpu time    0.0027: real time    0.0027

 real space projection operators:
  total allocation   :      26257.73 KBytes
  max/ min on nodes  :       2196.28       2175.48

    ORTHCH:  cpu time    0.3251: real time    0.3317
     LOOP+:  cpu time  315.3964: real time  332.6291


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


    POTLOK:  cpu time    0.4136: real time    0.4191
    SETDIJ:  cpu time    2.5155: real time    2.5475
     EDDAV:  cpu time   60.3543: real time   61.0557
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1234: real time    0.1239
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   63.4092: real time   64.1484

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1605325E-02  (-0.8167585E-02)
 number of electron     851.9999764 magnetization       3.9999990
 augmentation part      163.9576227 magnetization       0.8749748

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.96620810
  -Hartree energ DENC   =    -26139.50480833
  -exchange      EXHF   =      2657.73210335
  -V(xc)+E(xc)   XCENC  =      3212.53909671
  PAW double counting   =    103454.17786814  -102502.11179259
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70200835
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01862629 eV

  energy without entropy =    -1173.01862629  energy(sigma->0) =    -1173.01862629
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3241: real time    0.3273
    SETDIJ:  cpu time    2.4593: real time    2.4717
     EDDAV:  cpu time   57.2411: real time   58.9034
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1247: real time    0.1262
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.1515: real time   61.8308

 eigenvalue-minimisations  :  2496
 total energy-change (2. order) :-0.1654569E-02  (-0.7314878E-03)
 number of electron     851.9999764 magnetization       3.9999991
 augmentation part      163.9572108 magnetization       0.8749334

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.96620810
  -Hartree energ DENC   =    -26139.51295946
  -exchange      EXHF   =      2657.73273926
  -V(xc)+E(xc)   XCENC  =      3212.53948814
  PAW double counting   =    103454.65417289  -102502.58542693
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69920955
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02028086 eV

  energy without entropy =    -1173.02028086  energy(sigma->0) =    -1173.02028086
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3233
    SETDIJ:  cpu time    2.4827: real time    2.4883
     EDDAV:  cpu time   59.0129: real time   59.8943
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1226: real time    0.1231
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.9424: real time   62.8314

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.9222458E-04  (-0.6823346E-04)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569577 magnetization       0.8748837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.96620810
  -Hartree energ DENC   =    -26139.52575182
  -exchange      EXHF   =      2657.73439768
  -V(xc)+E(xc)   XCENC  =      3212.53978072
  PAW double counting   =    103455.16789470  -102503.09676960
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69083953
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02037308 eV

  energy without entropy =    -1173.02037308  energy(sigma->0) =    -1173.02037308
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     38(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3153: real time    0.3196
    SETDIJ:  cpu time    2.4342: real time    2.4461
     EDDAV:  cpu time   60.4439: real time   61.1988
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   63.1942: real time   63.9654

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) : 0.8259856E-05  (-0.5323731E-05)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569577 magnetization       0.8748837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.96620810
  -Hartree energ DENC   =    -26139.53325141
  -exchange      EXHF   =      2657.73504956
  -V(xc)+E(xc)   XCENC  =      3212.53999210
  PAW double counting   =    103455.49197568  -102503.41777314
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68727240
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02036482 eV

  energy without entropy =    -1173.02036482  energy(sigma->0) =    -1173.02036482
  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 -72.2277       2 -72.2282       3 -72.4455       4 -72.5262       5 -72.5267
       6 -72.4456       7 -72.5274       8 -72.5267       9 -72.0756      10 -72.0759
      11 -72.2686      12 -72.5186      13 -72.5187      14 -72.5195      15 -72.5195
      16 -72.5195      17 -72.5202      18 -72.4983      19 -72.4972      20 -72.5058
      21 -72.5156      22 -72.5157      23 -72.5029      24 -72.4987      25 -72.4985
      26 -72.5058      27 -72.5504      28 -72.5079      29 -72.5093      30 -72.5525
      31 -72.5167      32 -72.5168      33 -72.5501      34 -72.5086      35 -72.5078
      36 -65.0312      37 -64.1866      38 -64.1863      39 -64.2527      40 -64.2048
      41 -64.2087      42 -64.2537      43 -64.2098      44 -64.2054      45 -63.8976
      46 -63.8968      47 -63.7970      48 -64.2606      49 -64.2595      50 -64.2175
      51 -64.2606      52 -64.2605      53 -64.2194      54 -65.2019      55 -64.1522
      56 -64.1523      57 -64.3552      58 -64.1806      59 -64.1828      60 -64.3548
      61 -64.1822      62 -64.1807      63 -65.0993      64 -64.1907      65 -64.1921
      66 -64.3570      67 -64.1881      68 -64.1870      69 -65.0992      70 -64.1925
      71 -64.1918      72 -64.1799      73 -64.1797      74 -64.1703      75 -64.2002
      76 -64.2006      77 -64.1836      78 -64.1799      79 -64.1798      80 -64.1698
      81 -64.3751      82 -64.2324      83 -64.2358      84 -64.2652      85 -64.2313
      86 -64.2298      87 -64.3750      88 -64.2350      89 -64.2341      90 -64.1697
      91 -64.1624      92 -64.1592      93 -64.1515      94 -64.1524      95 -64.1731
      96 -64.1616      97 -64.1683      98 -64.1593      99 -64.1079     100 -64.1065
     101 -64.1420     102 -64.1780     103 -64.1779     104 -64.1690     105 -64.1789
     106 -64.1810     107 -64.1755
 
 
 
 E-fermi :   2.3967     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3967157630

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5235      1.00000
      2     -58.5070      1.00000
      3     -58.5029      1.00000
      4     -58.5019      1.00000
      5     -58.5013      1.00000
      6     -58.4987      1.00000
      7     -58.4931      1.00000
      8     -58.4901      1.00000
      9     -58.4865      1.00000
     10     -58.4831      1.00000
     11     -58.4827      1.00000
     12     -58.4802      1.00000
     13     -58.4781      1.00000
     14     -58.4773      1.00000
     15     -58.4767      1.00000
     16     -58.4761      1.00000
     17     -58.4735      1.00000
     18     -58.4690      1.00000
     19     -58.4683      1.00000
     20     -58.4659      1.00000
     21     -58.4629      1.00000
     22     -58.4596      1.00000
     23     -58.4571      1.00000
     24     -58.4540      1.00000
     25     -58.4525      1.00000
     26     -58.4515      1.00000
     27     -58.4494      1.00000
     28     -58.4490      1.00000
     29     -58.4013      1.00000
     30     -58.4002      1.00000
     31     -58.2524      1.00000
     32     -58.2063      1.00000
     33     -58.2047      1.00000
     34     -58.0598      1.00000
     35     -58.0591      1.00000
     36     -33.3308      1.00000
     37     -33.3241      1.00000
     38     -33.3237      1.00000
     39     -33.3183      1.00000
     40     -33.3126      1.00000
     41     -33.3065      1.00000
     42     -33.2887      1.00000
     43     -33.2886      1.00000
     44     -33.2845      1.00000
     45     -33.2643      1.00000
     46     -33.2601      1.00000
     47     -33.2568      1.00000
     48     -33.2532      1.00000
     49     -33.2412      1.00000
     50     -33.2409      1.00000
     51     -33.2389      1.00000
     52     -33.2328      1.00000
     53     -33.2277      1.00000
     54     -33.2119      1.00000
     55     -33.2098      1.00000
     56     -33.2072      1.00000
     57     -33.1959      1.00000
     58     -33.1925      1.00000
     59     -33.1907      1.00000
     60     -33.1794      1.00000
     61     -33.1782      1.00000
     62     -33.1717      1.00000
     63     -33.1450      1.00000
     64     -33.1413      1.00000
     65     -33.1347      1.00000
     66     -33.1309      1.00000
     67     -33.1307      1.00000
     68     -33.1255      1.00000
     69     -33.1188      1.00000
     70     -33.1187      1.00000
     71     -33.1135      1.00000
     72     -33.1087      1.00000
     73     -33.1074      1.00000
     74     -33.1041      1.00000
     75     -33.1035      1.00000
     76     -33.1024      1.00000
     77     -33.1008      1.00000
     78     -33.0939      1.00000
     79     -33.0916      1.00000
     80     -33.0900      1.00000
     81     -33.0896      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0808      1.00000
     85     -33.0802      1.00000
     86     -33.0722      1.00000
     87     -33.0709      1.00000
     88     -33.0699      1.00000
     89     -33.0522      1.00000
     90     -33.0492      1.00000
     91     -33.0462      1.00000
     92     -33.0432      1.00000
     93     -33.0398      1.00000
     94     -33.0394      1.00000
     95     -33.0360      1.00000
     96     -33.0277      1.00000
     97     -33.0200      1.00000
     98     -33.0191      1.00000
     99     -33.0135      1.00000
    100     -33.0033      1.00000
    101     -33.0009      1.00000
    102     -33.0000      1.00000
    103     -32.9916      1.00000
    104     -32.9864      1.00000
    105     -32.9860      1.00000
    106     -32.9798      1.00000
    107     -32.9763      1.00000
    108     -32.9746      1.00000
    109     -32.9727      1.00000
    110     -32.9715      1.00000
    111     -32.9700      1.00000
    112     -32.9638      1.00000
    113     -32.9605      1.00000
    114     -32.9521      1.00000
    115     -32.9517      1.00000
    116     -32.9516      1.00000
    117     -32.9512      1.00000
    118     -32.9485      1.00000
    119     -32.9375      1.00000
    120     -32.9355      1.00000
    121     -32.9332      1.00000
    122     -32.9246      1.00000
    123     -32.9188      1.00000
    124     -32.9131      1.00000
    125     -32.9121      1.00000
    126     -32.9034      1.00000
    127     -32.8994      1.00000
    128     -32.8969      1.00000
    129     -32.8928      1.00000
    130     -32.8335      1.00000
    131     -32.8119      1.00000
    132     -32.8010      1.00000
    133     -32.7507      1.00000
    134     -32.7433      1.00000
    135     -32.6917      1.00000
    136     -32.6831      1.00000
    137     -32.6320      1.00000
    138     -32.6298      1.00000
    139     -32.6280      1.00000
    140     -32.6177      1.00000
    141     -17.4128      1.00000
    142     -17.1333      1.00000
    143     -17.0686      1.00000
    144     -17.0115      1.00000
    145     -16.8807      1.00000
    146     -16.8132      1.00000
    147     -16.7549      1.00000
    148     -16.7516      1.00000
    149     -16.6750      1.00000
    150     -16.6184      1.00000
    151     -16.6167      1.00000
    152     -16.5808      1.00000
    153     -16.5522      1.00000
    154     -16.4052      1.00000
    155     -16.3210      1.00000
    156     -16.3209      1.00000
    157     -16.2596      1.00000
    158     -16.2575      1.00000
    159     -16.1057      1.00000
    160     -16.0895      1.00000
    161     -16.0366      1.00000
    162     -16.0145      1.00000
    163     -16.0076      1.00000
    164     -15.9961      1.00000
    165     -15.9861      1.00000
    166     -15.9840      1.00000
    167     -15.9776      1.00000
    168     -15.9648      1.00000
    169     -15.9543      1.00000
    170     -15.9412      1.00000
    171     -15.9274      1.00000
    172     -15.9129      1.00000
    173     -15.9118      1.00000
    174     -15.9035      1.00000
    175     -15.8955      1.00000
    176     -15.8933      1.00000
    177     -15.8864      1.00000
    178     -15.8651      1.00000
    179     -15.8556      1.00000
    180     -15.8373      1.00000
    181     -15.8117      1.00000
    182     -15.7625      1.00000
    183     -15.7554      1.00000
    184     -15.7288      1.00000
    185     -15.6952      1.00000
    186     -15.6934      1.00000
    187     -15.6826      1.00000
    188     -15.6662      1.00000
    189     -15.6406      1.00000
    190     -15.6330      1.00000
    191     -15.6312      1.00000
    192     -15.6043      1.00000
    193     -15.5969      1.00000
    194     -15.5944      1.00000
    195     -15.5704      1.00000
    196     -15.5693      1.00000
    197     -15.5519      1.00000
    198     -15.5506      1.00000
    199     -15.5480      1.00000
    200     -15.5387      1.00000
    201     -15.5264      1.00000
    202     -15.5044      1.00000
    203     -15.4971      1.00000
    204     -15.4932      1.00000
    205     -15.4874      1.00000
    206     -15.4337      1.00000
    207     -15.4120      1.00000
    208     -15.4034      1.00000
    209     -15.3907      1.00000
    210     -15.3818      1.00000
    211     -15.1454      1.00000
    212     -15.0437      1.00000
    213      -3.0784      1.00000
    214      -3.0636      1.00000
    215      -3.0492      1.00000
    216      -3.0362      1.00000
    217      -3.0274      1.00000
    218      -3.0187      1.00000
    219      -2.9965      1.00000
    220      -2.9954      1.00000
    221      -2.9818      1.00000
    222      -2.9679      1.00000
    223      -2.9597      1.00000
    224      -2.9511      1.00000
    225      -2.9435      1.00000
    226      -2.9316      1.00000
    227      -2.9287      1.00000
    228      -2.9212      1.00000
    229      -2.8806      1.00000
    230      -2.8561      1.00000
    231      -2.8397      1.00000
    232      -2.8334      1.00000
    233      -2.7341      1.00000
    234      -2.7128      1.00000
    235      -2.6401      1.00000
    236      -2.6050      1.00000
    237      -2.5369      1.00000
    238      -2.4907      1.00000
    239      -2.4457      1.00000
    240      -2.4047      1.00000
    241      -2.3678      1.00000
    242      -2.3025      1.00000
    243      -2.2635      1.00000
    244      -2.2534      1.00000
    245      -2.2064      1.00000
    246      -2.0997      1.00000
    247      -2.0763      1.00000
    248      -2.0531      1.00000
    249      -2.0339      1.00000
    250      -2.0299      1.00000
    251      -1.9949      1.00000
    252      -1.9686      1.00000
    253      -1.9595      1.00000
    254      -1.9497      1.00000
    255      -1.9456      1.00000
    256      -1.9338      1.00000
    257      -1.9319      1.00000
    258      -1.9224      1.00000
    259      -1.9108      1.00000
    260      -1.9074      1.00000
    261      -1.8921      1.00000
    262      -1.8837      1.00000
    263      -1.8793      1.00000
    264      -1.8736      1.00000
    265      -1.8467      1.00000
    266      -1.8328      1.00000
    267      -1.8106      1.00000
    268      -1.8104      1.00000
    269      -1.8072      1.00000
    270      -1.7570      1.00000
    271      -1.7295      1.00000
    272      -1.6840      1.00000
    273      -1.6611      1.00000
    274      -1.6601      1.00000
    275      -1.6186      1.00000
    276      -1.5267      1.00000
    277      -1.5185      1.00000
    278      -1.4868      1.00000
    279      -1.4813      1.00000
    280      -1.4691      1.00000
    281      -1.4669      1.00000
    282      -1.4258      1.00000
    283      -1.4161      1.00000
    284      -1.3996      1.00000
    285      -1.3620      1.00000
    286      -1.3573      1.00000
    287      -1.3179      1.00000
    288      -1.3126      1.00000
    289      -1.2974      1.00000
    290      -1.2827      1.00000
    291      -1.2808      1.00000
    292      -1.2565      1.00000
    293      -1.2357      1.00000
    294      -1.2199      1.00000
    295      -1.2162      1.00000
    296      -1.2151      1.00000
    297      -1.1948      1.00000
    298      -1.1732      1.00000
    299      -1.1727      1.00000
    300      -1.1537      1.00000
    301      -1.1425      1.00000
    302      -1.1313      1.00000
    303      -1.1278      1.00000
    304      -1.1233      1.00000
    305      -1.1196      1.00000
    306      -1.0949      1.00000
    307      -1.0942      1.00000
    308      -1.0909      1.00000
    309      -1.0868      1.00000
    310      -1.0552      1.00000
    311      -1.0540      1.00000
    312      -1.0468      1.00000
    313      -1.0321      1.00000
    314      -1.0311      1.00000
    315      -1.0064      1.00000
    316      -1.0048      1.00000
    317      -0.9988      1.00000
    318      -0.9627      1.00000
    319      -0.9309      1.00000
    320      -0.8639      1.00000
    321      -0.8379      1.00000
    322      -0.8299      1.00000
    323      -0.8291      1.00000
    324      -0.7409      1.00000
    325      -0.7268      1.00000
    326      -0.7247      1.00000
    327      -0.5161      1.00000
    328      -0.5053      1.00000
    329      -0.4844      1.00000
    330      -0.3896      1.00000
    331      -0.2987      1.00000
    332      -0.2525      1.00000
    333      -0.2483      1.00000
    334      -0.2301      1.00000
    335      -0.1849      1.00000
    336      -0.1729      1.00000
    337      -0.1472      1.00000
    338      -0.1466      1.00000
    339      -0.1325      1.00000
    340      -0.1321      1.00000
    341      -0.1300      1.00000
    342      -0.1240      1.00000
    343      -0.1233      1.00000
    344      -0.1080      1.00000
    345      -0.0998      1.00000
    346      -0.0323      1.00000
    347      -0.0022      1.00000
    348       0.0032      1.00000
    349       0.0435      1.00000
    350       0.1118      1.00000
    351       0.2096      1.00000
    352       0.3079      1.00000
    353       0.3286      1.00000
    354       0.3684      1.00000
    355       0.3761      1.00000
    356       0.3883      1.00000
    357       0.4123      1.00000
    358       0.4167      1.00000
    359       0.4499      1.00000
    360       0.4531      1.00000
    361       0.4534      1.00000
    362       0.4648      1.00000
    363       0.4852      1.00000
    364       0.5117      1.00000
    365       0.5305      1.00000
    366       0.5373      1.00000
    367       0.5471      1.00000
    368       0.5667      1.00000
    369       0.6038      1.00000
    370       0.6419      1.00000
    371       0.6512      1.00000
    372       0.6822      1.00000
    373       0.6949      1.00000
    374       0.7427      1.00000
    375       0.7486      1.00000
    376       0.7851      1.00000
    377       0.8622      1.00000
    378       0.8649      1.00000
    379       0.9681      1.00000
    380       1.0114      1.00000
    381       1.0699      1.00000
    382       1.0885      1.00000
    383       1.0947      1.00000
    384       1.1092      1.00000
    385       1.1533      1.00000
    386       1.1728      1.00000
    387       1.1779      1.00000
    388       1.2169      1.00000
    389       1.2411      1.00000
    390       1.2526      1.00000
    391       1.2577      1.00000
    392       1.2602      1.00000
    393       1.2688      1.00000
    394       1.2787      1.00000
    395       1.2838      1.00000
    396       1.3049      1.00000
    397       1.3071      1.00000
    398       1.3253      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3745      1.00000
    402       1.3790      1.00000
    403       1.4064      1.00000
    404       1.4181      1.00000
    405       1.4249      1.00000
    406       1.4435      1.00000
    407       1.4544      1.00000
    408       1.4546      1.00000
    409       1.5010      1.00000
    410       1.5239      1.00000
    411       1.5637      1.00000
    412       1.6370      1.00000
    413       1.6551      1.00000
    414       1.6721      1.00000
    415       1.7561      1.00000
    416       1.8390      1.00000
    417       1.8638      1.00000
    418       1.8680      1.00000
    419       1.8929      1.00000
    420       1.9083      1.00000
    421       1.9145      1.00000
    422       1.9449      1.00000
    423       2.0024      1.00000
    424       2.0102      1.00000
    425       2.0273      1.00000
    426       2.0305      1.00000
    427       2.0388      1.00000
    428       2.0483      1.00000
    429       5.9133      0.00000
    430       6.2811      0.00000
    431       6.3523      0.00000
    432       6.7147      0.00000
    433       6.8150      0.00000
    434       6.8415      0.00000
    435       6.8451      0.00000
    436       6.8898      0.00000
    437       6.9073      0.00000
    438       6.9116      0.00000
    439       6.9135      0.00000
    440       6.9261      0.00000
    441       7.0020      0.00000
    442       7.0051      0.00000
    443       7.0299      0.00000
    444       7.0357      0.00000
    445       7.0370      0.00000
    446       7.0475      0.00000
    447       7.0727      0.00000
    448       7.0903      0.00000
    449       7.1112      0.00000
    450       7.1194      0.00000
    451       7.1223      0.00000
    452       7.1298      0.00000
    453       7.1444      0.00000
    454       7.1576      0.00000
    455       7.1920      0.00000
    456       7.2058      0.00000
    457       7.2081      0.00000
    458       7.2174      0.00000
    459       7.2193      0.00000
    460       7.2579      0.00000
    461       7.2615      0.00000
    462       7.2720      0.00000
    463       7.2929      0.00000
    464       7.3203      0.00000
    465       7.3382      0.00000
    466       7.3425      0.00000
    467       7.3493      0.00000
    468       7.3824      0.00000
    469       7.3869      0.00000
    470       7.4301      0.00000
    471       7.4396      0.00000
    472       7.4401      0.00000
    473       7.4568      0.00000
    474       7.4569      0.00000
    475       7.4612      0.00000
    476       7.4658      0.00000
    477       7.4702      0.00000
    478       7.4806      0.00000
    479       7.4926      0.00000
    480       7.4961      0.00000
    481       7.5175      0.00000
    482       7.5289      0.00000
    483       7.5313      0.00000
    484       7.5379      0.00000
    485       7.5464      0.00000
    486       7.5702      0.00000
    487       7.6181      0.00000
    488       7.6271      0.00000
    489       7.6683      0.00000
    490       7.6790      0.00000
    491       7.7138      0.00000
    492       7.7263      0.00000
    493       7.7658      0.00000
    494       7.7661      0.00000
    495       7.7865      0.00000
    496       7.8054      0.00000
    497       7.8382      0.00000
    498       7.8647      0.00000
    499       7.8758      0.00000
    500       7.9043      0.00000
    501       7.9089      0.00000
    502       7.9462      0.00000
    503       7.9661      0.00000
    504       7.9827      0.00000
    505       7.9862      0.00000
    506       8.0398      0.00000
    507       8.0579      0.00000
    508       8.1545      0.00000
    509       8.1826      0.00000
    510       8.1853      0.00000
    511       8.2423      0.00000
    512       8.2568      0.00000
    513       8.3102      0.00000
    514       8.3478      0.00000
    515       8.3555      0.00000
    516       8.3625      0.00000
    517       8.3934      0.00000
    518       8.3953      0.00000
    519       8.4009      0.00000
    520       8.4081      0.00000
    521       8.4190      0.00000
    522       8.4348      0.00000
    523       8.4699      0.00000
    524       8.4888      0.00000
    525       8.4961      0.00000
    526       8.5254      0.00000
    527       8.5396      0.00000
    528       8.6121      0.00000
    529       8.6373      0.00000
    530       8.6401      0.00000
    531       8.6859      0.00000
    532       8.7362      0.00000
    533       8.7705      0.00000
    534       8.7738      0.00000
    535       8.8403      0.00000
    536       8.9152      0.00000
    537       9.0742      0.00000
    538       9.0849      0.00000
    539       9.1000      0.00000
    540       9.1367      0.00000
    541       9.1404      0.00000
    542       9.2092      0.00000
    543       9.2103      0.00000
    544       9.2528      0.00000
    545       9.2559      0.00000
    546       9.5860      0.00000
    547       9.6387      0.00000
    548       9.6873      0.00000
    549       9.7403      0.00000
    550       9.7435      0.00000
    551       9.7604      0.00000
    552       9.7698      0.00000
    553       9.8000      0.00000
    554       9.8226      0.00000
    555       9.8406      0.00000
    556       9.8413      0.00000
    557       9.8556      0.00000
    558       9.8905      0.00000
    559       9.9443      0.00000
    560       9.9877      0.00000
    561       9.9895      0.00000
    562      10.0313      0.00000
    563      10.0359      0.00000
    564      10.0498      0.00000
    565      10.0607      0.00000
    566      10.0816      0.00000
    567      10.1061      0.00000
    568      10.1486      0.00000
 Fermi energy:         2.3967157630

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5514      1.00000
      2     -58.5508      1.00000
      3     -58.5261      1.00000
      4     -58.5078      1.00000
      5     -58.5025      1.00000
      6     -58.5013      1.00000
      7     -58.4946      1.00000
      8     -58.4918      1.00000
      9     -58.4876      1.00000
     10     -58.4853      1.00000
     11     -58.4844      1.00000
     12     -58.4810      1.00000
     13     -58.4791      1.00000
     14     -58.4788      1.00000
     15     -58.4780      1.00000
     16     -58.4778      1.00000
     17     -58.4745      1.00000
     18     -58.4706      1.00000
     19     -58.4701      1.00000
     20     -58.4678      1.00000
     21     -58.4639      1.00000
     22     -58.4619      1.00000
     23     -58.4600      1.00000
     24     -58.4561      1.00000
     25     -58.4546      1.00000
     26     -58.4539      1.00000
     27     -58.4517      1.00000
     28     -58.4508      1.00000
     29     -58.4412      1.00000
     30     -58.4410      1.00000
     31     -58.2539      1.00000
     32     -58.2041      1.00000
     33     -58.2027      1.00000
     34     -58.0908      1.00000
     35     -58.0903      1.00000
     36     -33.3409      1.00000
     37     -33.3331      1.00000
     38     -33.3264      1.00000
     39     -33.3260      1.00000
     40     -33.3174      1.00000
     41     -33.3160      1.00000
     42     -33.3125      1.00000
     43     -33.2929      1.00000
     44     -33.2875      1.00000
     45     -33.2685      1.00000
     46     -33.2670      1.00000
     47     -33.2642      1.00000
     48     -33.2629      1.00000
     49     -33.2484      1.00000
     50     -33.2478      1.00000
     51     -33.2437      1.00000
     52     -33.2399      1.00000
     53     -33.2391      1.00000
     54     -33.2198      1.00000
     55     -33.2191      1.00000
     56     -33.2098      1.00000
     57     -33.2039      1.00000
     58     -33.2009      1.00000
     59     -33.1974      1.00000
     60     -33.1880      1.00000
     61     -33.1822      1.00000
     62     -33.1781      1.00000
     63     -33.1662      1.00000
     64     -33.1463      1.00000
     65     -33.1418      1.00000
     66     -33.1388      1.00000
     67     -33.1373      1.00000
     68     -33.1324      1.00000
     69     -33.1310      1.00000
     70     -33.1266      1.00000
     71     -33.1190      1.00000
     72     -33.1169      1.00000
     73     -33.1124      1.00000
     74     -33.1100      1.00000
     75     -33.1099      1.00000
     76     -33.1088      1.00000
     77     -33.1071      1.00000
     78     -33.1046      1.00000
     79     -33.0970      1.00000
     80     -33.0966      1.00000
     81     -33.0958      1.00000
     82     -33.0935      1.00000
     83     -33.0925      1.00000
     84     -33.0917      1.00000
     85     -33.0878      1.00000
     86     -33.0847      1.00000
     87     -33.0800      1.00000
     88     -33.0784      1.00000
     89     -33.0591      1.00000
     90     -33.0553      1.00000
     91     -33.0529      1.00000
     92     -33.0501      1.00000
     93     -33.0486      1.00000
     94     -33.0418      1.00000
     95     -33.0416      1.00000
     96     -33.0378      1.00000
     97     -33.0357      1.00000
     98     -33.0275      1.00000
     99     -33.0256      1.00000
    100     -33.0196      1.00000
    101     -33.0072      1.00000
    102     -33.0066      1.00000
    103     -32.9966      1.00000
    104     -32.9950      1.00000
    105     -32.9917      1.00000
    106     -32.9912      1.00000
    107     -32.9881      1.00000
    108     -32.9816      1.00000
    109     -32.9808      1.00000
    110     -32.9773      1.00000
    111     -32.9759      1.00000
    112     -32.9706      1.00000
    113     -32.9645      1.00000
    114     -32.9632      1.00000
    115     -32.9592      1.00000
    116     -32.9581      1.00000
    117     -32.9571      1.00000
    118     -32.9570      1.00000
    119     -32.9476      1.00000
    120     -32.9411      1.00000
    121     -32.9361      1.00000
    122     -32.9293      1.00000
    123     -32.9192      1.00000
    124     -32.9168      1.00000
    125     -32.9163      1.00000
    126     -32.9134      1.00000
    127     -32.9064      1.00000
    128     -32.9063      1.00000
    129     -32.8995      1.00000
    130     -32.8338      1.00000
    131     -32.8110      1.00000
    132     -32.8010      1.00000
    133     -32.7660      1.00000
    134     -32.7561      1.00000
    135     -32.7174      1.00000
    136     -32.7000      1.00000
    137     -32.6563      1.00000
    138     -32.6540      1.00000
    139     -32.6433      1.00000
    140     -32.6328      1.00000
    141     -17.2056      1.00000
    142     -16.8384      1.00000
    143     -16.8259      1.00000
    144     -16.8031      1.00000
    145     -16.7478      1.00000
    146     -16.6187      1.00000
    147     -16.5900      1.00000
    148     -16.5853      1.00000
    149     -16.5448      1.00000
    150     -16.5263      1.00000
    151     -16.4542      1.00000
    152     -16.3056      1.00000
    153     -16.3052      1.00000
    154     -16.2470      1.00000
    155     -16.1765      1.00000
    156     -16.0957      1.00000
    157     -16.0081      1.00000
    158     -16.0018      1.00000
    159     -15.9954      1.00000
    160     -15.9758      1.00000
    161     -15.9748      1.00000
    162     -15.9630      1.00000
    163     -15.9600      1.00000
    164     -15.9579      1.00000
    165     -15.9442      1.00000
    166     -15.9295      1.00000
    167     -15.9255      1.00000
    168     -15.9189      1.00000
    169     -15.9055      1.00000
    170     -15.9041      1.00000
    171     -15.8966      1.00000
    172     -15.8888      1.00000
    173     -15.8835      1.00000
    174     -15.8762      1.00000
    175     -15.8633      1.00000
    176     -15.8223      1.00000
    177     -15.8078      1.00000
    178     -15.7457      1.00000
    179     -15.7404      1.00000
    180     -15.7132      1.00000
    181     -15.6940      1.00000
    182     -15.6845      1.00000
    183     -15.6725      1.00000
    184     -15.6598      1.00000
    185     -15.6272      1.00000
    186     -15.6250      1.00000
    187     -15.6043      1.00000
    188     -15.5958      1.00000
    189     -15.5926      1.00000
    190     -15.5783      1.00000
    191     -15.5599      1.00000
    192     -15.5562      1.00000
    193     -15.5510      1.00000
    194     -15.5412      1.00000
    195     -15.5359      1.00000
    196     -15.5230      1.00000
    197     -15.5124      1.00000
    198     -15.4937      1.00000
    199     -15.4907      1.00000
    200     -15.4734      1.00000
    201     -15.4689      1.00000
    202     -15.4225      1.00000
    203     -15.4105      1.00000
    204     -15.3854      1.00000
    205     -15.3743      1.00000
    206     -15.3739      1.00000
    207     -15.0328      1.00000
    208     -15.0171      1.00000
    209     -14.8175      1.00000
    210     -14.6254      1.00000
    211     -14.6144      1.00000
    212     -14.4924      1.00000
    213      -3.0524      1.00000
    214      -3.0442      1.00000
    215      -3.0298      1.00000
    216      -3.0230      1.00000
    217      -3.0216      1.00000
    218      -3.0095      1.00000
    219      -2.9836      1.00000
    220      -2.9767      1.00000
    221      -2.9736      1.00000
    222      -2.9497      1.00000
    223      -2.9479      1.00000
    224      -2.9352      1.00000
    225      -2.9195      1.00000
    226      -2.9140      1.00000
    227      -2.8880      1.00000
    228      -2.8657      1.00000
    229      -2.8364      1.00000
    230      -2.8217      1.00000
    231      -2.8075      1.00000
    232      -2.7113      1.00000
    233      -2.7064      1.00000
    234      -2.5719      1.00000
    235      -2.5498      1.00000
    236      -2.4328      1.00000
    237      -2.3858      1.00000
    238      -2.3843      1.00000
    239      -2.3831      1.00000
    240      -2.3780      1.00000
    241      -2.2847      1.00000
    242      -2.2261      1.00000
    243      -2.2256      1.00000
    244      -2.2220      1.00000
    245      -2.0885      1.00000
    246      -2.0302      1.00000
    247      -1.9875      1.00000
    248      -1.9535      1.00000
    249      -1.9470      1.00000
    250      -1.9469      1.00000
    251      -1.9386      1.00000
    252      -1.9261      1.00000
    253      -1.9238      1.00000
    254      -1.9183      1.00000
    255      -1.9101      1.00000
    256      -1.9061      1.00000
    257      -1.9021      1.00000
    258      -1.8802      1.00000
    259      -1.8795      1.00000
    260      -1.8438      1.00000
    261      -1.8161      1.00000
    262      -1.8154      1.00000
    263      -1.8141      1.00000
    264      -1.7982      1.00000
    265      -1.7685      1.00000
    266      -1.7582      1.00000
    267      -1.7334      1.00000
    268      -1.6901      1.00000
    269      -1.6581      1.00000
    270      -1.6528      1.00000
    271      -1.6345      1.00000
    272      -1.6311      1.00000
    273      -1.6232      1.00000
    274      -1.5042      1.00000
    275      -1.4554      1.00000
    276      -1.4351      1.00000
    277      -1.4065      1.00000
    278      -1.3783      1.00000
    279      -1.3701      1.00000
    280      -1.3513      1.00000
    281      -1.3322      1.00000
    282      -1.3171      1.00000
    283      -1.2874      1.00000
    284      -1.2861      1.00000
    285      -1.2738      1.00000
    286      -1.2686      1.00000
    287      -1.2554      1.00000
    288      -1.2454      1.00000
    289      -1.2305      1.00000
    290      -1.2223      1.00000
    291      -1.2190      1.00000
    292      -1.2149      1.00000
    293      -1.1932      1.00000
    294      -1.1804      1.00000
    295      -1.1658      1.00000
    296      -1.1440      1.00000
    297      -1.1430      1.00000
    298      -1.1366      1.00000
    299      -1.1211      1.00000
    300      -1.1183      1.00000
    301      -1.0854      1.00000
    302      -1.0793      1.00000
    303      -1.0786      1.00000
    304      -1.0694      1.00000
    305      -1.0426      1.00000
    306      -1.0381      1.00000
    307      -1.0368      1.00000
    308      -1.0281      1.00000
    309      -1.0137      1.00000
    310      -1.0069      1.00000
    311      -0.9955      1.00000
    312      -0.9881      1.00000
    313      -0.9311      1.00000
    314      -0.9117      1.00000
    315      -0.9108      1.00000
    316      -0.8849      1.00000
    317      -0.8675      1.00000
    318      -0.8223      1.00000
    319      -0.8211      1.00000
    320      -0.7626      1.00000
    321      -0.7370      1.00000
    322      -0.6909      1.00000
    323      -0.5870      1.00000
    324      -0.5731      1.00000
    325      -0.5601      1.00000
    326      -0.3511      1.00000
    327      -0.2714      1.00000
    328      -0.2459      1.00000
    329      -0.2404      1.00000
    330      -0.2182      1.00000
    331      -0.2097      1.00000
    332      -0.1812      1.00000
    333      -0.1664      1.00000
    334      -0.1369      1.00000
    335      -0.1294      1.00000
    336      -0.1270      1.00000
    337      -0.1229      1.00000
    338      -0.1208      1.00000
    339      -0.1154      1.00000
    340      -0.0975      1.00000
    341      -0.0360      1.00000
    342      -0.0152      1.00000
    343       0.0179      1.00000
    344       0.0411      1.00000
    345       0.0938      1.00000
    346       0.1580      1.00000
    347       0.2069      1.00000
    348       0.3376      1.00000
    349       0.3808      1.00000
    350       0.3981      1.00000
    351       0.4263      1.00000
    352       0.4468      1.00000
    353       0.4485      1.00000
    354       0.4513      1.00000
    355       0.4520      1.00000
    356       0.4686      1.00000
    357       0.4874      1.00000
    358       0.4921      1.00000
    359       0.5379      1.00000
    360       0.5461      1.00000
    361       0.5559      1.00000
    362       0.5712      1.00000
    363       0.5893      1.00000
    364       0.6196      1.00000
    365       0.6686      1.00000
    366       0.6973      1.00000
    367       0.7150      1.00000
    368       0.7181      1.00000
    369       0.7895      1.00000
    370       0.7949      1.00000
    371       0.7974      1.00000
    372       0.8672      1.00000
    373       0.8718      1.00000
    374       0.9295      1.00000
    375       0.9699      1.00000
    376       1.0778      1.00000
    377       1.1004      1.00000
    378       1.1390      1.00000
    379       1.1681      1.00000
    380       1.1736      1.00000
    381       1.1764      1.00000
    382       1.2008      1.00000
    383       1.2362      1.00000
    384       1.2611      1.00000
    385       1.2621      1.00000
    386       1.2641      1.00000
    387       1.2713      1.00000
    388       1.2840      1.00000
    389       1.3000      1.00000
    390       1.3218      1.00000
    391       1.3242      1.00000
    392       1.3293      1.00000
    393       1.3307      1.00000
    394       1.3588      1.00000
    395       1.3775      1.00000
    396       1.3811      1.00000
    397       1.3906      1.00000
    398       1.4152      1.00000
    399       1.4534      1.00000
    400       1.4722      1.00000
    401       1.4766      1.00000
    402       1.5088      1.00000
    403       1.5458      1.00000
    404       1.5518      1.00000
    405       1.5823      1.00000
    406       1.5974      1.00000
    407       1.6274      1.00000
    408       1.6926      1.00000
    409       1.7019      1.00000
    410       1.7246      1.00000
    411       1.7769      1.00000
    412       1.8530      1.00000
    413       1.8651      1.00000
    414       1.9083      1.00000
    415       1.9122      1.00000
    416       1.9225      1.00000
    417       1.9999      1.00000
    418       2.0060      1.00000
    419       2.0136      1.00000
    420       2.0473      1.00000
    421       2.0938      1.00000
    422       2.0988      1.00000
    423       2.1208      1.00000
    424       2.1455      1.00000
    425       4.6858      0.00000
    426       4.7180      0.00000
    427       4.7558      0.00000
    428       4.7846      0.00000
    429       5.9121      0.00000
    430       6.2693      0.00000
    431       6.3736      0.00000
    432       6.7138      0.00000
    433       6.8095      0.00000
    434       6.8367      0.00000
    435       6.8512      0.00000
    436       6.8859      0.00000
    437       6.9087      0.00000
    438       6.9249      0.00000
    439       6.9262      0.00000
    440       6.9282      0.00000
    441       6.9959      0.00000
    442       7.0218      0.00000
    443       7.0278      0.00000
    444       7.0299      0.00000
    445       7.0428      0.00000
    446       7.0592      0.00000
    447       7.0798      0.00000
    448       7.0912      0.00000
    449       7.1168      0.00000
    450       7.1327      0.00000
    451       7.1335      0.00000
    452       7.1521      0.00000
    453       7.1569      0.00000
    454       7.1571      0.00000
    455       7.1928      0.00000
    456       7.2074      0.00000
    457       7.2176      0.00000
    458       7.2613      0.00000
    459       7.2620      0.00000
    460       7.2642      0.00000
    461       7.2716      0.00000
    462       7.2867      0.00000
    463       7.2877      0.00000
    464       7.3195      0.00000
    465       7.3411      0.00000
    466       7.3460      0.00000
    467       7.3466      0.00000
    468       7.3778      0.00000
    469       7.3917      0.00000
    470       7.4234      0.00000
    471       7.4406      0.00000
    472       7.4486      0.00000
    473       7.4593      0.00000
    474       7.4620      0.00000
    475       7.4672      0.00000
    476       7.4929      0.00000
    477       7.4971      0.00000
    478       7.5025      0.00000
    479       7.5089      0.00000
    480       7.5101      0.00000
    481       7.5154      0.00000
    482       7.5217      0.00000
    483       7.5387      0.00000
    484       7.5642      0.00000
    485       7.5717      0.00000
    486       7.6018      0.00000
    487       7.6612      0.00000
    488       7.6784      0.00000
    489       7.7073      0.00000
    490       7.7323      0.00000
    491       7.7641      0.00000
    492       7.7667      0.00000
    493       7.7688      0.00000
    494       7.7874      0.00000
    495       7.7892      0.00000
    496       7.8650      0.00000
    497       7.8728      0.00000
    498       7.8967      0.00000
    499       7.9046      0.00000
    500       7.9106      0.00000
    501       7.9189      0.00000
    502       7.9486      0.00000
    503       7.9951      0.00000
    504       8.0119      0.00000
    505       8.0506      0.00000
    506       8.0645      0.00000
    507       8.1572      0.00000
    508       8.1902      0.00000
    509       8.2065      0.00000
    510       8.2630      0.00000
    511       8.2640      0.00000
    512       8.3112      0.00000
    513       8.3280      0.00000
    514       8.3531      0.00000
    515       8.3540      0.00000
    516       8.3619      0.00000
    517       8.3970      0.00000
    518       8.4029      0.00000
    519       8.4053      0.00000
    520       8.4181      0.00000
    521       8.4251      0.00000
    522       8.4421      0.00000
    523       8.4718      0.00000
    524       8.4899      0.00000
    525       8.4972      0.00000
    526       8.5346      0.00000
    527       8.6149      0.00000
    528       8.6220      0.00000
    529       8.6639      0.00000
    530       8.6701      0.00000
    531       8.6887      0.00000
    532       8.7467      0.00000
    533       8.7759      0.00000
    534       8.7809      0.00000
    535       8.8486      0.00000
    536       8.9214      0.00000
    537       9.0734      0.00000
    538       9.0884      0.00000
    539       9.1141      0.00000
    540       9.1377      0.00000
    541       9.1407      0.00000
    542       9.2112      0.00000
    543       9.2192      0.00000
    544       9.2563      0.00000
    545       9.2862      0.00000
    546       9.6010      0.00000
    547       9.6385      0.00000
    548       9.7013      0.00000
    549       9.7463      0.00000
    550       9.7618      0.00000
    551       9.7711      0.00000
    552       9.7805      0.00000
    553       9.8128      0.00000
    554       9.8280      0.00000
    555       9.8443      0.00000
    556       9.8447      0.00000
    557       9.8550      0.00000
    558       9.8944      0.00000
    559       9.9610      0.00000
    560       9.9987      0.00000
    561      10.0136      0.00000
    562      10.0387      0.00000
    563      10.0428      0.00000
    564      10.0528      0.00000
    565      10.0658      0.00000
    566      10.0846      0.00000
    567      10.1089      0.00000
    568      10.1514      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
 -4.753 -19.266   0.013   0.011   0.000  -0.016  -0.011  -0.000
-19.266   7.222   0.007   0.003   0.000   0.002   0.002   0.000
  0.013   0.007 -23.170   0.012  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.012 -23.232  -0.000  -0.010   7.604   0.000
  0.000   0.000  -0.000  -0.000 -23.241   0.000   0.000   7.610
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010  -0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007  -0.000   0.006  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013  -0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009  -0.000   0.008  -0.007   0.000
 -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012   0.000  -0.017  -0.011  -0.000
-19.264   7.220   0.006   0.002   0.000   0.002   0.002   0.000
  0.015   0.006 -23.168   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.231  -0.000  -0.010   7.603   0.000
  0.000   0.000  -0.000  -0.000 -23.240   0.000   0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.603   0.000   0.004   6.364  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007  -0.000   0.007  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008  -0.000   0.008  -0.007   0.000
 -0.000   0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.001  -0.000  -0.039  -0.003   0.000  -0.002   0.194  -0.196  -0.000  -0.151   0.002  -0.119   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.148  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.036   0.033  -0.000   0.275  -0.000   0.025  -0.018
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.001  -0.001   2.827  -0.005   0.004   0.197   0.012  -1.675   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.903  -0.258  -0.003  -0.532   0.003  -2.424   0.149
 -0.007  -0.196   0.015   0.013  -0.000   0.070   0.033  -0.000   0.004  -0.258   8.564   0.004   0.233  -0.003   0.147  -5.557
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.197  -0.003   0.004   3.295   0.001  -0.123   0.002  -0.003
 -0.021  -0.151   0.032   0.056  -0.000   0.148   0.275  -0.001   0.012  -0.532   0.233   0.001   9.924  -0.008   0.338  -0.139
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.675   0.003  -0.003  -0.123  -0.008   0.995  -0.002   0.002
 -0.013  -0.119   0.061   0.003  -0.000   0.269   0.025  -0.000   0.003  -2.424   0.147   0.002   0.338  -0.002   1.527  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.018   0.000  -0.003   0.149  -5.557  -0.003  -0.139   0.002  -0.091   3.651
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.003  -2.092  -0.001   0.078  -0.001   0.002
  0.020   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.001  -0.008   0.338  -0.140  -0.001  -6.533   0.006  -0.224   0.088
 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   0.006  -0.000   0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000   0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.195
    2        2.226   6.313   1.655  10.195
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.617  10.167
    9        2.239   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.602   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.123
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.545   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.652  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.059
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1215: real time    0.1220
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  119.2690: real time  123.3605
    FORNL :  cpu time    0.8216: real time    0.8219
    STRESS:  cpu time    2.3619: real time    2.4484
    FORCOR:  cpu time    0.3426: real time    3.0186
    FORHAR:  cpu time    0.0444: real time    0.0447
    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  -21675.65797-21532.74799-14631.08347    -2.18614     1.06170     2.41813
  Hartree  7185.88387  7208.20959 11745.44895    -1.15628     0.58852     1.33159
  E(xc)   -3309.34690 -3309.56287 -3308.25940    -0.00189     0.00125     0.00276
  Local     167.14610    40.04449-11328.03212     3.25103    -1.64606    -3.74111
  n-local -1025.22426 -1019.65954 -1022.54499     0.03111    -0.02005    -0.04723
  augment  2313.43278  2309.64916  2305.17080    -0.00845     0.00943     0.02134
  Kinetic 15846.76878 15812.42519 15745.06581     0.10143     0.01410     0.04598
  Fock    -2678.04572 -2678.76532 -2680.29496     0.01762    -0.03277    -0.04288
  -------------------------------------------------------------------------------------
  Total      -5.80009    -1.16407    -5.28615     0.04842    -0.02389    -0.01142
  in kB      -7.56847    -1.51898    -6.89784     0.06319    -0.03117    -0.01491
  external pressure =       -5.33 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
 -----------------------------------------------------------------------------------------------
   0.835E-01 0.107E+03 -.380E+02   -.838E-01 -.107E+03 0.383E+02   -.381E-02 -.121E+01 -.400E+00   0.425E-02 0.114E-02 0.860E-02
   -.292E+00 -.107E+03 -.379E+02   0.298E+00 0.107E+03 0.382E+02   0.350E-02 0.121E+01 -.399E+00   -.637E-02 0.267E-02 0.464E-02
   0.134E+03 0.103E+00 -.224E+02   -.134E+03 -.102E+00 0.221E+02   0.361E+00 0.337E-02 -.352E+00   0.571E-02 0.535E-02 -.353E-02
   0.234E+02 0.490E+02 0.476E-01   -.235E+02 -.489E+02 -.803E-01   -.967E-01 0.188E+00 0.714E-01   -.453E-02 0.127E-01 -.768E-03
   0.232E+02 -.488E+02 0.219E+00   -.232E+02 0.487E+02 -.238E+00   -.944E-01 -.190E+00 0.760E-01   -.112E-01 -.108E-04 0.614E-03
   -.134E+03 -.204E+00 -.224E+02   0.134E+03 0.200E+00 0.220E+02   -.359E+00 -.874E-02 -.353E+00   -.490E-02 0.131E-02 -.600E-02
   -.231E+02 0.487E+02 0.220E+00   0.231E+02 -.486E+02 -.237E+00   0.961E-01 0.186E+00 0.750E-01   0.801E-02 0.593E-02 0.335E-02
   -.233E+02 -.491E+02 0.105E+00   0.234E+02 0.489E+02 -.133E+00   0.100E+00 -.190E+00 0.720E-01   -.314E-02 -.725E-02 -.209E-02
   0.108E+00 -.202E+03 -.974E+02   -.131E+00 0.202E+03 0.990E+02   0.266E-02 -.905E+00 0.252E+01   -.299E-02 0.120E-02 -.987E-02
   0.609E-02 0.202E+03 -.975E+02   0.147E-01 -.202E+03 0.991E+02   0.176E-02 0.902E+00 0.252E+01   -.178E-02 -.155E-02 -.556E-02
   -.227E+00 -.755E-02 -.117E+02   0.225E+00 0.603E-02 0.124E+02   -.337E-02 -.172E-02 0.294E+00   -.563E-03 0.311E-02 0.175E-01
   0.476E+02 -.463E+02 -.497E+02   -.478E+02 0.462E+02 0.493E+02   -.213E+00 -.870E-01 -.364E+00   -.693E-02 -.123E-01 0.262E-02
   0.484E+02 0.456E+02 -.499E+02   -.486E+02 -.454E+02 0.495E+02   -.750E-01 0.357E-01 -.371E+00   -.921E-02 0.783E-02 0.872E-02
   0.141E+02 -.415E-01 -.177E+02   -.141E+02 0.302E-01 0.176E+02   -.929E-01 -.256E-04 -.125E+00   -.107E-01 0.732E-03 -.762E-02
   -.484E+02 -.456E+02 -.499E+02   0.487E+02 0.455E+02 0.495E+02   0.659E-01 -.351E-01 -.371E+00   0.614E-02 -.605E-02 0.809E-02
   -.477E+02 0.464E+02 -.499E+02   0.480E+02 -.462E+02 0.495E+02   0.196E+00 0.873E-01 -.372E+00   0.646E-02 0.106E-01 0.424E-02
   -.147E+02 -.163E+00 -.175E+02   0.146E+02 0.173E+00 0.175E+02   0.755E-01 -.145E-02 -.124E+00   0.105E-01 0.207E-02 -.815E-02
   0.300E+02 -.503E+02 0.668E+01   -.305E+02 0.499E+02 -.620E+01   -.527E+00 -.380E+00 0.193E+00   0.116E-01 -.834E-02 0.705E-03
   0.299E+02 0.504E+02 0.753E+01   -.303E+02 -.499E+02 -.701E+01   -.473E+00 0.414E+00 0.233E+00   0.374E-02 0.588E-03 -.558E-02
   0.598E+01 0.235E+00 0.109E+02   -.603E+01 -.238E+00 -.109E+02   -.107E+00 0.384E-01 0.171E-01   -.113E-01 -.395E-02 -.383E-02
   0.414E+00 -.202E+02 0.480E+01   -.421E+00 0.200E+02 -.468E+01   -.238E-01 -.212E+00 0.855E-01   0.504E-02 -.737E-02 -.117E-01
   -.879E-01 0.203E+02 0.479E+01   0.870E-01 -.201E+02 -.467E+01   0.261E-01 0.210E+00 0.861E-01   -.540E-02 -.386E-03 -.104E-01
   0.661E+00 -.221E+00 0.780E+01   -.671E+00 0.225E+00 -.773E+01   0.495E-01 -.188E-01 0.101E+00   0.262E-02 -.383E-02 0.317E-02
   -.299E+02 -.504E+02 0.749E+01   0.303E+02 0.499E+02 -.697E+01   0.470E+00 -.416E+00 0.238E+00   0.196E-02 0.198E-02 -.887E-02
   -.302E+02 0.504E+02 0.663E+01   0.306E+02 -.500E+02 -.614E+01   0.525E+00 0.380E+00 0.196E+00   -.563E-02 0.883E-02 -.751E-03
   -.628E+01 -.192E+00 0.108E+02   0.636E+01 0.190E+00 -.108E+02   0.121E+00 -.231E-01 0.221E-01   0.702E-02 0.465E-02 -.623E-02
   0.149E+03 0.199E+00 0.222E+03   -.148E+03 -.182E+00 -.221E+03   0.636E+00 0.139E-01 0.114E+01   -.197E-01 -.754E-02 -.921E-02
   0.378E+02 0.599E+02 0.268E+02   -.379E+02 -.599E+02 -.270E+02   -.621E-01 -.647E-01 -.241E+00   0.520E-02 0.320E-02 -.327E-02
   0.379E+02 -.602E+02 0.270E+02   -.379E+02 0.602E+02 -.272E+02   -.548E-01 0.524E-01 -.237E+00   0.728E-02 -.211E-02 -.661E-02
   0.139E-01 0.193E+00 0.500E+02   -.150E-01 -.191E+00 -.496E+02   0.519E-03 0.470E-02 0.680E+00   0.177E-02 -.206E-02 -.108E-01
   0.214E+00 0.220E+02 0.160E+02   -.220E+00 -.220E+02 -.160E+02   -.585E-02 0.254E-01 0.358E-01   -.137E-02 0.106E-01 -.308E-02
   0.252E+00 -.216E+02 0.161E+02   -.247E+00 0.217E+02 -.161E+02   0.471E-02 -.144E-01 0.356E-01   0.354E-02 -.112E-01 -.153E-02
   -.149E+03 -.209E+00 0.222E+03   0.148E+03 0.194E+00 -.221E+03   -.635E+00 -.157E-01 0.114E+01   0.190E-01 0.440E-02 -.121E-01
   -.380E+02 0.601E+02 0.270E+02   0.381E+02 -.601E+02 -.272E+02   0.540E-01 -.575E-01 -.239E+00   -.724E-02 0.784E-03 -.365E-02
   -.379E+02 -.600E+02 0.267E+02   0.380E+02 0.600E+02 -.269E+02   0.622E-01 0.651E-01 -.243E+00   -.377E-02 -.315E-02 -.124E-02
   -.684E-02 0.572E-01 -.111E+03   0.125E-01 -.599E-01 0.112E+03   -.369E-02 0.247E-02 -.699E+00   -.982E-03 -.531E-03 0.308E-01
   0.494E+00 0.363E+02 0.768E+02   -.550E+00 -.357E+02 -.835E+02   0.526E-01 -.520E+00 0.587E+01   -.287E-02 0.419E-02 0.140E-01
   -.662E+00 -.363E+02 0.768E+02   0.732E+00 0.357E+02 -.836E+02   -.642E-01 0.524E+00 0.588E+01   0.178E-02 -.570E-02 0.142E-01
   0.369E+02 0.511E+00 0.832E+02   -.362E+02 -.579E+00 -.914E+02   -.557E+00 0.561E-01 0.718E+01   0.111E-02 0.404E-02 0.460E-02
   0.397E+01 0.167E+02 0.870E+02   -.320E+01 -.167E+02 -.941E+02   -.661E+00 -.385E-01 0.614E+01   -.426E-02 0.837E-02 0.552E-02
   0.368E+01 -.159E+02 0.868E+02   -.288E+01 0.158E+02 -.939E+02   -.687E+00 0.119E+00 0.611E+01   -.416E-02 -.677E-02 0.487E-02
   -.369E+02 -.479E+00 0.831E+02   0.363E+02 0.549E+00 -.914E+02   0.553E+00 -.595E-01 0.717E+01   0.592E-03 -.361E-02 0.654E-02
   -.382E+01 0.159E+02 0.868E+02   0.304E+01 -.158E+02 -.939E+02   0.678E+00 -.122E+00 0.612E+01   0.394E-02 0.626E-02 0.503E-02
   -.400E+01 -.168E+02 0.871E+02   0.324E+01 0.168E+02 -.942E+02   0.658E+00 0.360E-01 0.614E+01   0.496E-02 -.766E-02 0.704E-02
   0.329E+00 -.311E+03 -.214E+03   -.386E+00 0.329E+03 0.230E+03   0.577E-01 -.155E+02 -.140E+02   -.619E-02 -.168E-02 0.807E-02
   -.300E+00 0.311E+03 -.214E+03   0.347E+00 -.329E+03 0.230E+03   -.479E-01 0.155E+02 -.140E+02   0.529E-02 0.937E-03 0.659E-02
   -.219E-01 0.492E-01 -.120E+03   0.200E-01 -.548E-01 0.128E+03   0.197E-02 0.470E-02 -.671E+01   -.343E-03 0.250E-04 -.288E-02
   0.655E+02 -.203E+02 -.105E+03   -.676E+02 0.192E+02 0.112E+03   0.183E+01 0.974E+00 -.602E+01   0.893E-03 -.730E-02 0.621E-02
   0.660E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.187E+01 -.994E+00 -.601E+01   -.464E-02 0.769E-02 0.466E-02
   0.445E+01 0.110E+00 -.994E+02   -.438E+01 -.124E+00 0.106E+03   -.544E-01 0.982E-02 -.597E+01   -.604E-02 0.148E-02 0.837E-02
   -.659E+02 -.199E+02 -.105E+03   0.680E+02 0.188E+02 0.111E+03   -.187E+01 0.999E+00 -.601E+01   0.696E-02 -.968E-02 0.507E-02
   -.655E+02 0.205E+02 -.105E+03   0.676E+02 -.194E+02 0.112E+03   -.183E+01 -.959E+00 -.601E+01   0.320E-03 0.591E-02 0.685E-02
   -.442E+01 -.573E-01 -.997E+02   0.434E+01 0.614E-01 0.107E+03   0.560E-01 -.350E-02 -.599E+01   0.661E-02 0.119E-03 0.867E-02
   0.114E-02 -.343E-02 0.150E+03   -.338E-02 0.538E-02 -.151E+03   0.753E-03 -.117E-02 0.153E+01   0.117E-02 -.433E-03 -.514E-01
   0.601E-01 0.496E+02 -.746E+02   -.704E-01 -.498E+02 0.817E+02   0.948E-02 0.167E+00 -.620E+01   -.907E-03 0.104E-01 0.866E-02
   -.165E+00 -.496E+02 -.747E+02   0.171E+00 0.498E+02 0.818E+02   -.645E-02 -.167E+00 -.620E+01   0.244E-02 -.105E-01 0.967E-02
   0.402E+02 0.942E-01 -.468E+02   -.393E+02 -.104E+00 0.509E+02   -.723E+00 0.884E-02 -.349E+01   -.351E-02 -.190E-03 -.768E-03
   0.161E+02 0.145E+02 -.937E+02   -.165E+02 -.142E+02 0.101E+03   0.340E+00 -.200E+00 -.654E+01   -.675E-02 0.395E-02 0.898E-03
   0.158E+02 -.144E+02 -.939E+02   -.161E+02 0.142E+02 0.101E+03   0.307E+00 0.198E+00 -.655E+01   -.715E-02 -.133E-03 0.724E-04
   -.401E+02 -.363E-01 -.469E+02   0.393E+02 0.436E-01 0.509E+02   0.721E+00 -.703E-02 -.349E+01   0.211E-02 0.651E-03 -.657E-03
   -.157E+02 0.146E+02 -.938E+02   0.160E+02 -.144E+02 0.101E+03   -.299E+00 -.192E+00 -.656E+01   0.675E-02 0.133E-02 -.112E-02
   -.159E+02 -.146E+02 -.937E+02   0.163E+02 0.143E+02 0.101E+03   -.329E+00 0.195E+00 -.654E+01   0.433E-02 -.373E-02 0.956E-03
   0.265E+03 0.171E+00 0.123E+03   -.283E+03 -.224E+00 -.136E+03   0.155E+02 0.481E-01 0.107E+02   -.592E-02 -.150E-02 0.382E-03
   0.299E+02 0.372E+02 0.103E+03   -.304E+02 -.366E+02 -.110E+03   0.474E+00 -.502E+00 0.674E+01   0.243E-03 0.331E-02 0.936E-02
   0.299E+02 -.378E+02 0.103E+03   -.304E+02 0.372E+02 -.110E+03   0.459E+00 0.465E+00 0.675E+01   0.272E-02 -.503E-02 0.111E-01
   0.781E-02 -.842E-02 0.780E+02   -.453E-02 0.104E-01 -.818E+02   -.199E-02 -.219E-02 0.336E+01   -.764E-03 0.300E-03 -.719E-02
   0.577E-01 0.289E+02 0.101E+03   -.598E-01 -.300E+02 -.108E+03   0.196E-02 0.978E+00 0.633E+01   0.914E-03 0.156E-01 0.565E-02
   -.209E-01 -.289E+02 0.101E+03   0.266E-01 0.301E+02 -.108E+03   -.424E-02 -.982E+00 0.632E+01   0.224E-03 -.157E-01 0.600E-02
   -.265E+03 -.208E+00 0.124E+03   0.283E+03 0.260E+00 -.136E+03   -.155E+02 -.462E-01 0.107E+02   0.678E-02 0.498E-03 -.184E-03
   -.299E+02 0.377E+02 0.103E+03   0.305E+02 -.372E+02 -.110E+03   -.464E+00 -.470E+00 0.675E+01   -.222E-02 0.458E-02 0.932E-02
   -.299E+02 -.372E+02 0.103E+03   0.305E+02 0.366E+02 -.110E+03   -.476E+00 0.501E+00 0.675E+01   0.366E-03 -.307E-02 0.762E-02
   0.304E+02 -.363E+02 0.146E+03   -.299E+02 0.363E+02 -.153E+03   -.391E+00 -.219E-01 0.629E+01   -.457E-02 -.346E-02 -.643E-02
   0.306E+02 0.360E+02 0.145E+03   -.302E+02 -.360E+02 -.152E+03   -.365E+00 -.112E-01 0.621E+01   -.862E-02 0.445E-03 -.337E-02
   0.782E+01 0.245E+00 0.109E+03   -.758E+01 -.270E+00 -.116E+03   -.224E+00 0.216E-01 0.621E+01   0.111E-01 0.115E-02 -.795E-03
   0.193E-01 -.790E+01 0.112E+03   -.178E-01 0.781E+01 -.119E+03   -.591E-02 0.848E-01 0.638E+01   0.296E-02 -.919E-02 -.576E-02
   0.938E-01 0.765E+01 0.112E+03   -.975E-01 -.753E+01 -.119E+03   0.703E-02 -.107E+00 0.638E+01   -.228E-02 0.876E-02 -.705E-02
   0.483E-01 -.270E+00 0.106E+03   -.364E-01 0.292E+00 -.113E+03   -.103E-01 -.193E-01 0.626E+01   -.365E-03 0.254E-03 -.886E-02
   -.307E+02 -.360E+02 0.145E+03   0.302E+02 0.360E+02 -.152E+03   0.362E+00 0.113E-01 0.621E+01   0.843E-02 -.735E-03 -.336E-02
   -.305E+02 0.364E+02 0.146E+03   0.300E+02 -.364E+02 -.153E+03   0.385E+00 0.262E-01 0.629E+01   0.472E-02 0.108E-02 -.705E-02
   -.788E+01 -.180E+00 0.109E+03   0.764E+01 0.195E+00 -.116E+03   0.227E+00 -.149E-01 0.622E+01   -.106E-01 0.138E-02 -.260E-02
   0.222E+02 -.420E+00 -.112E+03   -.223E+02 0.466E+00 0.122E+03   0.866E-01 -.401E-01 -.868E+01   -.469E-02 -.580E-03 -.767E-02
   0.736E+01 0.116E+02 -.837E+02   -.720E+01 -.108E+02 0.902E+02   -.139E+00 -.766E+00 -.565E+01   -.309E-02 0.981E-02 -.305E-02
   0.725E+01 -.126E+02 -.838E+02   -.707E+01 0.119E+02 0.903E+02   -.156E+00 0.661E+00 -.566E+01   -.779E-03 -.677E-02 0.840E-03
   0.356E-01 0.216E+00 -.110E+03   -.383E-01 -.237E+00 0.119E+03   0.188E-02 0.171E-01 -.770E+01   0.668E-03 0.739E-03 -.300E-02
   0.331E+00 0.583E+01 -.928E+02   -.355E+00 -.545E+01 0.998E+02   0.241E-01 -.332E+00 -.609E+01   -.166E-02 0.896E-02 -.703E-02
   0.507E-01 -.545E+01 -.930E+02   -.467E-01 0.502E+01 0.100E+03   -.431E-02 0.380E+00 -.611E+01   0.487E-03 -.896E-02 -.661E-02
   -.222E+02 0.445E+00 -.112E+03   0.223E+02 -.481E+00 0.122E+03   -.913E-01 0.309E-01 -.868E+01   0.504E-02 -.179E-02 -.593E-02
   -.730E+01 0.125E+02 -.839E+02   0.711E+01 -.117E+02 0.903E+02   0.162E+00 -.679E+00 -.566E+01   0.524E-03 0.462E-02 -.594E-03
   -.733E+01 -.119E+02 -.837E+02   0.716E+01 0.110E+02 0.902E+02   0.148E+00 0.753E+00 -.564E+01   0.308E-02 -.630E-02 -.499E-02
   0.436E+02 -.399E+02 -.136E+03   -.450E+02 0.396E+02 0.143E+03   0.117E+01 0.236E+00 -.625E+01   -.227E-02 -.199E-02 0.473E-02
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.391E+02 0.144E+03   0.985E+00 -.262E+00 -.637E+01   -.368E-02 0.213E-02 0.116E-02
   0.864E+01 0.421E+00 -.109E+03   -.928E+01 -.451E+00 0.117E+03   0.558E+00 0.274E-01 -.651E+01   -.141E-02 -.884E-03 0.449E-02
   0.145E+01 -.781E+01 -.119E+03   -.162E+01 0.743E+01 0.127E+03   0.151E+00 0.356E+00 -.708E+01   0.153E-03 -.207E-01 -.572E-02
   -.119E+01 0.782E+01 -.119E+03   0.133E+01 -.744E+01 0.127E+03   -.123E+00 -.356E+00 -.708E+01   0.342E-03 0.204E-01 -.639E-02
   0.507E+00 -.487E-01 -.107E+03   -.551E+00 0.471E-01 0.115E+03   0.380E-01 0.132E-02 -.658E+01   0.108E-02 0.280E-03 -.296E-02
   -.418E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.973E+00 0.259E+00 -.637E+01   0.442E-02 -.260E-02 0.349E-02
   -.435E+02 0.399E+02 -.136E+03   0.448E+02 -.397E+02 0.143E+03   -.116E+01 -.233E+00 -.627E+01   0.225E-02 0.159E-02 0.656E-02
   -.835E+01 -.462E+00 -.109E+03   0.895E+01 0.494E+00 0.117E+03   -.528E+00 -.284E-01 -.649E+01   0.513E-03 0.239E-03 0.498E-02
   0.737E+00 -.417E+02 0.608E+02   -.822E+00 0.431E+02 -.645E+02   0.708E-01 -.130E+01 0.319E+01   0.842E-03 0.276E-02 0.274E-02
   -.550E+00 0.417E+02 0.609E+02   0.616E+00 -.432E+02 -.646E+02   -.579E-01 0.130E+01 0.321E+01   -.349E-04 -.380E-02 0.187E-02
   -.335E+00 0.337E-01 0.103E+03   0.367E+00 -.381E-01 -.110E+03   -.288E-01 0.376E-02 0.621E+01   0.755E-03 0.122E-03 -.629E-02
   0.227E+02 -.202E+02 0.106E+03   -.236E+02 0.209E+02 -.114E+03   0.782E+00 -.661E+00 0.729E+01   -.734E-02 -.228E-02 -.422E-02
   0.221E+02 0.202E+02 0.106E+03   -.229E+02 -.209E+02 -.114E+03   0.694E+00 0.661E+00 0.732E+01   -.803E-02 0.386E-02 -.297E-02
   0.813E+01 -.193E-01 0.102E+03   -.834E+01 0.189E-01 -.110E+03   0.192E+00 0.397E-03 0.646E+01   -.516E-02 0.384E-03 0.347E-02
   -.221E+02 -.202E+02 0.106E+03   0.229E+02 0.210E+02 -.114E+03   -.691E+00 -.667E+00 0.732E+01   0.671E-02 -.412E-02 -.247E-02
   -.228E+02 0.203E+02 0.106E+03   0.237E+02 -.210E+02 -.114E+03   -.778E+00 0.662E+00 0.729E+01   0.663E-02 0.193E-02 -.188E-02
   -.902E+01 -.894E-01 0.102E+03   0.934E+01 0.928E-01 -.109E+03   -.290E+00 -.303E-02 0.642E+01   0.577E-02 -.115E-04 0.267E-02
 -----------------------------------------------------------------------------------------------
   -.266E-01 -.236E-01 0.144E+02   0.959E-13 -.153E-12 -.118E-11   0.491E-01 -.469E-02 -.250E+01   -.116E-02 0.563E-02 -.766E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00040      5.63991      2.38496        -0.000661      0.006721     -0.000391
     -0.00037      9.45520      2.38506         0.001657     -0.006546     -0.001466
      3.82515      1.88676      2.35065         0.000981      0.003737     -0.002580
      3.77160      5.66647      2.39962        -0.001269     -0.000137      0.001115
      3.77119      9.42844      2.40000         0.000968      0.003002      0.000854
      7.49619      1.88703      2.35069        -0.001669     -0.000287     -0.000383
      7.55034      5.66649      2.39994        -0.001151     -0.001791      0.004456
      7.54975      9.42898      2.39965        -0.002459      0.000183      0.002076
     -0.00289     -0.08108      0.11258        -0.002667      0.008809     -0.004298
      0.00252      3.85506      0.11202         0.000532     -0.009786      0.002679
     -0.00009      7.54762     -0.01295         0.002128      0.001143      0.001583
      3.75393     -0.01026     -0.01707        -0.000109     -0.002664      0.001087
      3.76352      3.78137     -0.01740        -0.002749      0.002574     -0.000965
      3.77377      7.54697     -0.00451         0.000535      0.000349      0.001517
      7.55716     -0.00727     -0.01737         0.001213     -0.003174     -0.001585
      7.56644      3.78413     -0.01741         0.001706      0.002323      0.003570
      7.54803      7.54838     -0.00372        -0.002562     -0.000025      0.000076
      1.85123     -0.03071      7.20046         0.005976     -0.000680     -0.005377
      1.85710      3.80726      7.20308         0.000423      0.002265     -0.005649
      1.88471      7.54927      7.18086         0.009004      0.000758     -0.001365
      5.65741     -0.01672      7.20494        -0.000251      0.003666     -0.007102
      5.66365      3.78936      7.20476        -0.006045     -0.001842     -0.005216
      5.66299      7.54657      7.18776         0.001786     -0.002316     -0.001206
      9.46400     -0.03325      7.20316        -0.001605     -0.000504     -0.002889
      9.46938      3.80499      7.20041         0.007629     -0.002672     -0.001905
      9.43839      7.54666      7.18050         0.000003     -0.000755      0.001274
      1.97960      1.88829      4.86938         0.003836     -0.002921     -0.002209
      1.88512      5.66240      4.77558         0.008724     -0.006227      0.000119
      1.88494      9.43315      4.77537         0.006432      0.007029     -0.000860
      5.66062      1.88683      4.84449         0.001034     -0.000584      0.005683
      5.66065      5.66008      4.79269        -0.001042     -0.005056      0.001989
      5.66063      9.43500      4.79312         0.002725      0.005458     -0.002585
      9.34178      1.88563      4.86942        -0.004709      0.002384     -0.003980
      9.43648      5.66208      4.77519        -0.007757     -0.007804      0.001263
      9.43613      9.43313      4.77523        -0.007460      0.005156      0.001831
      0.00013      1.88707      0.14209         0.000170     -0.000477     -0.010213
     -0.00131      5.71106      0.36844         0.001107      0.007054     -0.004345
      0.00162      9.38429      0.36851        -0.001303     -0.005882     -0.004309
      3.80902      1.88659      0.39356        -0.003356     -0.000182     -0.000744
      3.79819      5.66142      0.42456         0.000281     -0.005096     -0.002572
      3.79575      9.43356      0.42397         0.000497      0.003849     -0.001890
      7.51198      1.88741      0.39364         0.003049     -0.001351     -0.001591
      7.52586      5.66160      0.42405        -0.000868     -0.003514     -0.003023
      7.52329      9.43407      0.42459        -0.000096      0.004917     -0.002646
     -0.00464     -0.07172      1.90626         0.003015      0.005108      0.002813
      0.00401      3.84561      1.90598        -0.002782     -0.004256      0.002730
     -0.00013      7.54767      1.95235        -0.000251     -0.000143     -0.004288
      3.68666      0.01682      1.99490         0.000755     -0.000474     -0.000999
      3.68814      3.75653      1.99495         0.002495      0.000498     -0.000795
      3.78043      7.54784      1.98975         0.001127     -0.001270      0.000214
      7.63295      0.01750      1.99517        -0.002709     -0.002053     -0.002337
      7.63441      3.75710      1.99497        -0.001464     -0.000094     -0.002109
      7.54111      7.54752      1.98965        -0.000851      0.000213     -0.000120
     -0.00001      1.88697      4.64981        -0.000461      0.000218      0.015548
      0.00035      5.64912      4.38450        -0.000824     -0.000860      0.001625
     -0.00038      9.44618      4.38444         0.001710      0.000806      0.002616
      3.79841      1.88691      4.37199         0.002292      0.000063      0.000697
      3.78318      5.67312      4.37626        -0.005933      0.002298     -0.000897
      3.78253      9.42200      4.37585        -0.007889     -0.003639      0.001628
      7.52287      1.88680      4.37202        -0.003505      0.000064      0.000692
      7.53906      5.67277      4.37576         0.006142      0.003264     -0.000154
      7.53823      9.42239      4.37615         0.005652     -0.002828     -0.000846
      1.86873      1.88564      2.79231        -0.001238      0.000570     -0.000194
      1.89409      5.68004      2.81381         0.003662      0.000607      0.002843
      1.89307      9.41702      2.81357         0.003398     -0.001036      0.003765
      5.66062      1.88696      2.79654        -0.000049     -0.000129     -0.000975
      5.66099      5.61319      2.79977         0.000854     -0.001665     -0.000070
      5.66034      9.48213      2.79968         0.000874      0.001255      0.000844
      9.45255      1.88829      2.79229         0.000782     -0.000587     -0.000342
      9.42836      5.67836      2.81351        -0.004283      0.001373      0.002305
      9.42725      9.41535      2.81377        -0.003888     -0.000716      0.002063
      1.93408     -0.00595      5.19097        -0.001847     -0.000487     -0.000956
      1.93507      3.78041      5.19018         0.000406      0.000473     -0.001757
      1.89593      7.54805      5.20370        -0.007473      0.000615     -0.000553
      5.65975     -0.00181      5.21422        -0.002328     -0.002432      0.002177
      5.66137      3.77513      5.21423         0.001583      0.003494      0.001442
      5.66174      7.54716      5.20419        -0.000623      0.000696      0.004047
      9.38635     -0.00641      5.18996        -0.001123     -0.001447      0.000944
      9.38733      3.77987      5.19088         0.000897      0.000316     -0.001221
      9.42576      7.54742      5.20351         0.007302     -0.000257     -0.000062
      1.89416      1.88755      6.77162        -0.000942     -0.000106      0.008788
      1.88175      5.66108      6.77488         0.000715      0.003489     -0.002375
      1.88032      9.43475      6.77497        -0.000578     -0.000862     -0.001862
      5.66054      1.88664      6.77978        -0.000096     -0.000236      0.006249
      5.66161      5.65966      6.77854         0.000414      0.005019      0.000201
      5.66050      9.43482      6.77843        -0.000711     -0.002678      0.000579
      9.42703      1.88649      6.77153         0.000132     -0.003320      0.010039
      9.44104      5.66067      6.77476         0.000038      0.000910     -0.000754
      9.43963      9.43432      6.77470        -0.001332     -0.000105     -0.000840
      1.88589     -0.05389      9.16268        -0.003310      0.001713      0.000749
      1.88944      3.82907      9.16213        -0.002679     -0.001662      0.000134
      1.90118      7.54667      9.15548        -0.003434      0.000838     -0.000894
      5.65878     -0.02578      9.17804         0.001373      0.005779      0.000980
      5.66215      3.79943      9.17797         0.002870     -0.005479      0.001038
      5.66154      7.54730      9.16203         0.000830      0.000277     -0.000261
      9.43182     -0.05493      9.16216         0.001078      0.001695     -0.000430
      9.43518      3.82785      9.16250         0.000739     -0.001579     -0.000069
      9.42076      7.54888      9.15539         0.001314     -0.000684     -0.000400
     -0.00132      0.02643      7.55427        -0.002390     -0.002968     -0.001708
      0.00109      3.74754      7.55426        -0.001366      0.002731     -0.001310
      0.00023      7.54771      7.57211        -0.000734      0.000082      0.001179
      3.77170      0.01248      7.60554        -0.003385     -0.002296      0.000850
      3.77529      3.76082      7.60529        -0.002449      0.001899      0.003345
      3.77746      7.54768      7.59439         0.001101      0.000414     -0.003784
      7.54584      0.01301      7.60543         0.003790     -0.001866      0.003616
      7.54926      3.76107      7.60545         0.004855      0.002168      0.000504
      7.54531      7.54723      7.59402        -0.001876      0.000160     -0.001713
 -----------------------------------------------------------------------------------
    total drift:                                0.031196     -0.005561     -0.210228


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02036482 eV

  energy  without entropy=    -1173.02036482  energy(sigma->0) =    -1173.02036482
 
 d Force = 0.1490577E-03[ 0.562E-04, 0.242E-03]  d Energy = 0.1330760E-03 0.160E-04
 d Force =-0.6083628E+00[-0.609E+00,-0.608E+00]  d Ewald  =-0.6083707E+00 0.789E-05


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


    POTLOK:  cpu time    2.7480: real time    2.7519


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000133  1 .order   -0.000149   -0.000242   -0.000056
  (g-gl).g = 0.135E-03      g.g   = 0.129E-03  gl.gl    = 0.203E-03
 g(Force)  = 0.129E-03   g(Stress)= 0.000E+00 ortho     =-0.914E-05
 gamma     =   0.66812
 trial     =   1.96926
 opt step  =   2.56537  (harmonic =   2.56537) maximal distance =0.00264225
 next E    = -1173.020389   (d E  =  -0.00016)


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


    WAVPRE:  cpu time    0.0372: real time    0.0677
    FEWALD:  cpu time    0.0032: real time    0.0032

 real space projection operators:
  total allocation   :      26256.62 KBytes
  max/ min on nodes  :       2196.41       2175.48

    ORTHCH:  cpu time    0.3613: real time    0.3618
     LOOP+:  cpu time  377.2969: real time  388.2732


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


    POTLOK:  cpu time    0.3149: real time    0.4159
    SETDIJ:  cpu time    2.4355: real time    2.4405
     EDDAV:  cpu time   59.4172: real time   60.0491
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1197: real time    0.1212
    MIXING:  cpu time    0.0013: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.2895: real time   63.0292

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) : 0.1586385E-03  (-0.7385955E-03)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9570775 magnetization       0.8749051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.78172054
  -Hartree energ DENC   =    -26139.71261279
  -exchange      EXHF   =      2657.73469697
  -V(xc)+E(xc)   XCENC  =      3212.54044713
  PAW double counting   =    103455.66888381  -102503.59271772
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69431418
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02021444 eV

  energy without entropy =    -1173.02021444  energy(sigma->0) =    -1173.02021444
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3170: real time    0.3195
    SETDIJ:  cpu time    2.4427: real time    2.4451
     EDDAV:  cpu time   57.7554: real time   59.2807
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1261: real time    0.1273
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   60.6437: real time   62.1750

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.1442328E-03  (-0.6210831E-04)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569104 magnetization       0.8748868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.78172054
  -Hartree energ DENC   =    -26139.71602285
  -exchange      EXHF   =      2657.73481537
  -V(xc)+E(xc)   XCENC  =      3212.54062330
  PAW double counting   =    103455.90164256  -102503.82350053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69331886
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02035867 eV

  energy without entropy =    -1173.02035867  energy(sigma->0) =    -1173.02035867
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     39(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3162: real time    0.3191
    SETDIJ:  cpu time    2.4306: real time    2.4417
     EDDAV:  cpu time   58.8812: real time   59.5438
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.6290: real time   62.3055

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.6278555E-05  (-0.6300957E-05)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569104 magnetization       0.8748868

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.78172054
  -Hartree energ DENC   =    -26139.72024402
  -exchange      EXHF   =      2657.73527821
  -V(xc)+E(xc)   XCENC  =      3212.54073555
  PAW double counting   =    103456.11190322  -102504.03214800
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69129224
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02036495 eV

  energy without entropy =    -1173.02036495  energy(sigma->0) =    -1173.02036495
  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 -72.2283       2 -72.2288       3 -72.4450       4 -72.5266       5 -72.5273
       6 -72.4450       7 -72.5280       8 -72.5273       9 -72.0749      10 -72.0754
      11 -72.2691      12 -72.5175      13 -72.5178      14 -72.5198      15 -72.5186
      16 -72.5185      17 -72.5205      18 -72.4979      19 -72.4968      20 -72.5067
      21 -72.5145      22 -72.5147      23 -72.5028      24 -72.4983      25 -72.4980
      26 -72.5062      27 -72.5506      28 -72.5088      29 -72.5105      30 -72.5514
      31 -72.5172      32 -72.5174      33 -72.5500      34 -72.5095      35 -72.5088
      36 -65.0305      37 -64.1874      38 -64.1868      39 -64.2517      40 -64.2045
      41 -64.2083      42 -64.2525      43 -64.2097      44 -64.2052      45 -63.8985
      46 -63.8976      47 -63.7977      48 -64.2601      49 -64.2589      50 -64.2182
      51 -64.2600      52 -64.2599      53 -64.2203      54 -65.2010      55 -64.1536
      56 -64.1539      57 -64.3555      58 -64.1810      59 -64.1832      60 -64.3549
      61 -64.1823      62 -64.1812      63 -65.0992      64 -64.1911      65 -64.1924
      66 -64.3555      67 -64.1885      68 -64.1873      69 -65.0990      70 -64.1929
      71 -64.1927      72 -64.1798      73 -64.1799      74 -64.1715      75 -64.1997
      76 -64.2003      77 -64.1841      78 -64.1799      79 -64.1794      80 -64.1708
      81 -64.3749      82 -64.2328      83 -64.2364      84 -64.2642      85 -64.2312
      86 -64.2297      87 -64.3749      88 -64.2352      89 -64.2344      90 -64.1689
      91 -64.1619      92 -64.1594      93 -64.1509      94 -64.1520      95 -64.1731
      96 -64.1612      97 -64.1676      98 -64.1594      99 -64.1080     100 -64.1067
     101 -64.1423     102 -64.1772     103 -64.1773     104 -64.1692     105 -64.1785
     106 -64.1804     107 -64.1751
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3967908914

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5225      1.00000
      2     -58.5072      1.00000
      3     -58.5030      1.00000
      4     -58.5019      1.00000
      5     -58.5013      1.00000
      6     -58.4990      1.00000
      7     -58.4932      1.00000
      8     -58.4895      1.00000
      9     -58.4861      1.00000
     10     -58.4834      1.00000
     11     -58.4822      1.00000
     12     -58.4804      1.00000
     13     -58.4782      1.00000
     14     -58.4772      1.00000
     15     -58.4768      1.00000
     16     -58.4767      1.00000
     17     -58.4737      1.00000
     18     -58.4694      1.00000
     19     -58.4689      1.00000
     20     -58.4653      1.00000
     21     -58.4625      1.00000
     22     -58.4598      1.00000
     23     -58.4573      1.00000
     24     -58.4539      1.00000
     25     -58.4523      1.00000
     26     -58.4514      1.00000
     27     -58.4495      1.00000
     28     -58.4492      1.00000
     29     -58.4007      1.00000
     30     -58.3996      1.00000
     31     -58.2529      1.00000
     32     -58.2069      1.00000
     33     -58.2053      1.00000
     34     -58.0592      1.00000
     35     -58.0585      1.00000
     36     -33.3302      1.00000
     37     -33.3238      1.00000
     38     -33.3237      1.00000
     39     -33.3185      1.00000
     40     -33.3126      1.00000
     41     -33.3062      1.00000
     42     -33.2887      1.00000
     43     -33.2885      1.00000
     44     -33.2846      1.00000
     45     -33.2641      1.00000
     46     -33.2598      1.00000
     47     -33.2567      1.00000
     48     -33.2531      1.00000
     49     -33.2413      1.00000
     50     -33.2410      1.00000
     51     -33.2394      1.00000
     52     -33.2329      1.00000
     53     -33.2273      1.00000
     54     -33.2119      1.00000
     55     -33.2099      1.00000
     56     -33.2077      1.00000
     57     -33.1961      1.00000
     58     -33.1922      1.00000
     59     -33.1908      1.00000
     60     -33.1792      1.00000
     61     -33.1782      1.00000
     62     -33.1715      1.00000
     63     -33.1451      1.00000
     64     -33.1410      1.00000
     65     -33.1348      1.00000
     66     -33.1311      1.00000
     67     -33.1305      1.00000
     68     -33.1252      1.00000
     69     -33.1186      1.00000
     70     -33.1185      1.00000
     71     -33.1133      1.00000
     72     -33.1086      1.00000
     73     -33.1074      1.00000
     74     -33.1042      1.00000
     75     -33.1035      1.00000
     76     -33.1027      1.00000
     77     -33.1007      1.00000
     78     -33.0941      1.00000
     79     -33.0919      1.00000
     80     -33.0899      1.00000
     81     -33.0895      1.00000
     82     -33.0868      1.00000
     83     -33.0840      1.00000
     84     -33.0807      1.00000
     85     -33.0800      1.00000
     86     -33.0720      1.00000
     87     -33.0711      1.00000
     88     -33.0696      1.00000
     89     -33.0524      1.00000
     90     -33.0492      1.00000
     91     -33.0464      1.00000
     92     -33.0429      1.00000
     93     -33.0401      1.00000
     94     -33.0396      1.00000
     95     -33.0367      1.00000
     96     -33.0281      1.00000
     97     -33.0197      1.00000
     98     -33.0188      1.00000
     99     -33.0133      1.00000
    100     -33.0031      1.00000
    101     -33.0013      1.00000
    102     -32.9999      1.00000
    103     -32.9918      1.00000
    104     -32.9863      1.00000
    105     -32.9860      1.00000
    106     -32.9794      1.00000
    107     -32.9765      1.00000
    108     -32.9748      1.00000
    109     -32.9726      1.00000
    110     -32.9714      1.00000
    111     -32.9703      1.00000
    112     -32.9641      1.00000
    113     -32.9602      1.00000
    114     -32.9520      1.00000
    115     -32.9516      1.00000
    116     -32.9515      1.00000
    117     -32.9510      1.00000
    118     -32.9479      1.00000
    119     -32.9376      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9249      1.00000
    123     -32.9193      1.00000
    124     -32.9135      1.00000
    125     -32.9119      1.00000
    126     -32.9031      1.00000
    127     -32.8997      1.00000
    128     -32.8963      1.00000
    129     -32.8921      1.00000
    130     -32.8341      1.00000
    131     -32.8126      1.00000
    132     -32.8016      1.00000
    133     -32.7512      1.00000
    134     -32.7433      1.00000
    135     -32.6919      1.00000
    136     -32.6828      1.00000
    137     -32.6314      1.00000
    138     -32.6292      1.00000
    139     -32.6281      1.00000
    140     -32.6178      1.00000
    141     -17.4125      1.00000
    142     -17.1331      1.00000
    143     -17.0685      1.00000
    144     -17.0112      1.00000
    145     -16.8805      1.00000
    146     -16.8133      1.00000
    147     -16.7548      1.00000
    148     -16.7516      1.00000
    149     -16.6748      1.00000
    150     -16.6181      1.00000
    151     -16.6167      1.00000
    152     -16.5810      1.00000
    153     -16.5522      1.00000
    154     -16.4051      1.00000
    155     -16.3210      1.00000
    156     -16.3208      1.00000
    157     -16.2597      1.00000
    158     -16.2574      1.00000
    159     -16.1055      1.00000
    160     -16.0897      1.00000
    161     -16.0367      1.00000
    162     -16.0143      1.00000
    163     -16.0073      1.00000
    164     -15.9958      1.00000
    165     -15.9860      1.00000
    166     -15.9839      1.00000
    167     -15.9776      1.00000
    168     -15.9646      1.00000
    169     -15.9543      1.00000
    170     -15.9411      1.00000
    171     -15.9273      1.00000
    172     -15.9133      1.00000
    173     -15.9117      1.00000
    174     -15.9034      1.00000
    175     -15.8955      1.00000
    176     -15.8934      1.00000
    177     -15.8868      1.00000
    178     -15.8653      1.00000
    179     -15.8554      1.00000
    180     -15.8372      1.00000
    181     -15.8115      1.00000
    182     -15.7624      1.00000
    183     -15.7552      1.00000
    184     -15.7287      1.00000
    185     -15.6951      1.00000
    186     -15.6936      1.00000
    187     -15.6825      1.00000
    188     -15.6665      1.00000
    189     -15.6405      1.00000
    190     -15.6328      1.00000
    191     -15.6312      1.00000
    192     -15.6043      1.00000
    193     -15.5969      1.00000
    194     -15.5942      1.00000
    195     -15.5705      1.00000
    196     -15.5697      1.00000
    197     -15.5519      1.00000
    198     -15.5509      1.00000
    199     -15.5478      1.00000
    200     -15.5393      1.00000
    201     -15.5263      1.00000
    202     -15.5048      1.00000
    203     -15.4967      1.00000
    204     -15.4931      1.00000
    205     -15.4878      1.00000
    206     -15.4335      1.00000
    207     -15.4122      1.00000
    208     -15.4034      1.00000
    209     -15.3906      1.00000
    210     -15.3823      1.00000
    211     -15.1461      1.00000
    212     -15.0443      1.00000
    213      -3.0785      1.00000
    214      -3.0638      1.00000
    215      -3.0491      1.00000
    216      -3.0362      1.00000
    217      -3.0271      1.00000
    218      -3.0184      1.00000
    219      -2.9963      1.00000
    220      -2.9954      1.00000
    221      -2.9821      1.00000
    222      -2.9680      1.00000
    223      -2.9597      1.00000
    224      -2.9511      1.00000
    225      -2.9433      1.00000
    226      -2.9313      1.00000
    227      -2.9285      1.00000
    228      -2.9214      1.00000
    229      -2.8805      1.00000
    230      -2.8560      1.00000
    231      -2.8395      1.00000
    232      -2.8333      1.00000
    233      -2.7340      1.00000
    234      -2.7127      1.00000
    235      -2.6400      1.00000
    236      -2.6049      1.00000
    237      -2.5369      1.00000
    238      -2.4907      1.00000
    239      -2.4453      1.00000
    240      -2.4047      1.00000
    241      -2.3676      1.00000
    242      -2.3027      1.00000
    243      -2.2634      1.00000
    244      -2.2536      1.00000
    245      -2.2063      1.00000
    246      -2.1000      1.00000
    247      -2.0765      1.00000
    248      -2.0530      1.00000
    249      -2.0340      1.00000
    250      -2.0299      1.00000
    251      -1.9950      1.00000
    252      -1.9685      1.00000
    253      -1.9597      1.00000
    254      -1.9495      1.00000
    255      -1.9458      1.00000
    256      -1.9337      1.00000
    257      -1.9318      1.00000
    258      -1.9222      1.00000
    259      -1.9111      1.00000
    260      -1.9075      1.00000
    261      -1.8919      1.00000
    262      -1.8838      1.00000
    263      -1.8795      1.00000
    264      -1.8733      1.00000
    265      -1.8463      1.00000
    266      -1.8328      1.00000
    267      -1.8107      1.00000
    268      -1.8104      1.00000
    269      -1.8076      1.00000
    270      -1.7570      1.00000
    271      -1.7296      1.00000
    272      -1.6835      1.00000
    273      -1.6610      1.00000
    274      -1.6602      1.00000
    275      -1.6183      1.00000
    276      -1.5267      1.00000
    277      -1.5186      1.00000
    278      -1.4868      1.00000
    279      -1.4814      1.00000
    280      -1.4688      1.00000
    281      -1.4669      1.00000
    282      -1.4257      1.00000
    283      -1.4159      1.00000
    284      -1.3997      1.00000
    285      -1.3618      1.00000
    286      -1.3575      1.00000
    287      -1.3180      1.00000
    288      -1.3125      1.00000
    289      -1.2973      1.00000
    290      -1.2826      1.00000
    291      -1.2808      1.00000
    292      -1.2563      1.00000
    293      -1.2356      1.00000
    294      -1.2204      1.00000
    295      -1.2162      1.00000
    296      -1.2151      1.00000
    297      -1.1954      1.00000
    298      -1.1731      1.00000
    299      -1.1725      1.00000
    300      -1.1539      1.00000
    301      -1.1427      1.00000
    302      -1.1311      1.00000
    303      -1.1280      1.00000
    304      -1.1234      1.00000
    305      -1.1196      1.00000
    306      -1.0950      1.00000
    307      -1.0944      1.00000
    308      -1.0909      1.00000
    309      -1.0868      1.00000
    310      -1.0552      1.00000
    311      -1.0538      1.00000
    312      -1.0468      1.00000
    313      -1.0322      1.00000
    314      -1.0309      1.00000
    315      -1.0065      1.00000
    316      -1.0049      1.00000
    317      -0.9986      1.00000
    318      -0.9622      1.00000
    319      -0.9310      1.00000
    320      -0.8641      1.00000
    321      -0.8376      1.00000
    322      -0.8300      1.00000
    323      -0.8291      1.00000
    324      -0.7408      1.00000
    325      -0.7266      1.00000
    326      -0.7248      1.00000
    327      -0.5163      1.00000
    328      -0.5056      1.00000
    329      -0.4842      1.00000
    330      -0.3897      1.00000
    331      -0.2985      1.00000
    332      -0.2525      1.00000
    333      -0.2483      1.00000
    334      -0.2299      1.00000
    335      -0.1853      1.00000
    336      -0.1725      1.00000
    337      -0.1475      1.00000
    338      -0.1464      1.00000
    339      -0.1322      1.00000
    340      -0.1321      1.00000
    341      -0.1301      1.00000
    342      -0.1244      1.00000
    343      -0.1235      1.00000
    344      -0.1080      1.00000
    345      -0.0997      1.00000
    346      -0.0321      1.00000
    347      -0.0022      1.00000
    348       0.0035      1.00000
    349       0.0433      1.00000
    350       0.1115      1.00000
    351       0.2092      1.00000
    352       0.3074      1.00000
    353       0.3285      1.00000
    354       0.3686      1.00000
    355       0.3761      1.00000
    356       0.3884      1.00000
    357       0.4125      1.00000
    358       0.4165      1.00000
    359       0.4502      1.00000
    360       0.4532      1.00000
    361       0.4534      1.00000
    362       0.4649      1.00000
    363       0.4854      1.00000
    364       0.5115      1.00000
    365       0.5306      1.00000
    366       0.5373      1.00000
    367       0.5470      1.00000
    368       0.5667      1.00000
    369       0.6037      1.00000
    370       0.6421      1.00000
    371       0.6514      1.00000
    372       0.6821      1.00000
    373       0.6948      1.00000
    374       0.7426      1.00000
    375       0.7484      1.00000
    376       0.7851      1.00000
    377       0.8620      1.00000
    378       0.8647      1.00000
    379       0.9683      1.00000
    380       1.0115      1.00000
    381       1.0697      1.00000
    382       1.0886      1.00000
    383       1.0946      1.00000
    384       1.1092      1.00000
    385       1.1531      1.00000
    386       1.1729      1.00000
    387       1.1781      1.00000
    388       1.2168      1.00000
    389       1.2412      1.00000
    390       1.2526      1.00000
    391       1.2578      1.00000
    392       1.2602      1.00000
    393       1.2686      1.00000
    394       1.2788      1.00000
    395       1.2838      1.00000
    396       1.3047      1.00000
    397       1.3069      1.00000
    398       1.3252      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3742      1.00000
    402       1.3787      1.00000
    403       1.4068      1.00000
    404       1.4181      1.00000
    405       1.4249      1.00000
    406       1.4436      1.00000
    407       1.4544      1.00000
    408       1.4545      1.00000
    409       1.5012      1.00000
    410       1.5238      1.00000
    411       1.5632      1.00000
    412       1.6367      1.00000
    413       1.6549      1.00000
    414       1.6716      1.00000
    415       1.7558      1.00000
    416       1.8392      1.00000
    417       1.8636      1.00000
    418       1.8681      1.00000
    419       1.8929      1.00000
    420       1.9083      1.00000
    421       1.9147      1.00000
    422       1.9449      1.00000
    423       2.0024      1.00000
    424       2.0102      1.00000
    425       2.0271      1.00000
    426       2.0303      1.00000
    427       2.0383      1.00000
    428       2.0481      1.00000
    429       5.9133      0.00000
    430       6.2811      0.00000
    431       6.3523      0.00000
    432       6.7148      0.00000
    433       6.8149      0.00000
    434       6.8415      0.00000
    435       6.8450      0.00000
    436       6.8898      0.00000
    437       6.9076      0.00000
    438       6.9117      0.00000
    439       6.9137      0.00000
    440       6.9261      0.00000
    441       7.0020      0.00000
    442       7.0052      0.00000
    443       7.0299      0.00000
    444       7.0355      0.00000
    445       7.0370      0.00000
    446       7.0476      0.00000
    447       7.0728      0.00000
    448       7.0903      0.00000
    449       7.1110      0.00000
    450       7.1193      0.00000
    451       7.1220      0.00000
    452       7.1299      0.00000
    453       7.1444      0.00000
    454       7.1579      0.00000
    455       7.1921      0.00000
    456       7.2057      0.00000
    457       7.2079      0.00000
    458       7.2171      0.00000
    459       7.2193      0.00000
    460       7.2579      0.00000
    461       7.2618      0.00000
    462       7.2723      0.00000
    463       7.2929      0.00000
    464       7.3204      0.00000
    465       7.3382      0.00000
    466       7.3424      0.00000
    467       7.3496      0.00000
    468       7.3824      0.00000
    469       7.3873      0.00000
    470       7.4302      0.00000
    471       7.4396      0.00000
    472       7.4400      0.00000
    473       7.4569      0.00000
    474       7.4569      0.00000
    475       7.4614      0.00000
    476       7.4653      0.00000
    477       7.4698      0.00000
    478       7.4807      0.00000
    479       7.4926      0.00000
    480       7.4960      0.00000
    481       7.5174      0.00000
    482       7.5289      0.00000
    483       7.5313      0.00000
    484       7.5378      0.00000
    485       7.5465      0.00000
    486       7.5707      0.00000
    487       7.6183      0.00000
    488       7.6272      0.00000
    489       7.6682      0.00000
    490       7.6787      0.00000
    491       7.7139      0.00000
    492       7.7261      0.00000
    493       7.7655      0.00000
    494       7.7660      0.00000
    495       7.7866      0.00000
    496       7.8054      0.00000
    497       7.8381      0.00000
    498       7.8650      0.00000
    499       7.8756      0.00000
    500       7.9043      0.00000
    501       7.9091      0.00000
    502       7.9457      0.00000
    503       7.9663      0.00000
    504       7.9826      0.00000
    505       7.9865      0.00000
    506       8.0398      0.00000
    507       8.0578      0.00000
    508       8.1544      0.00000
    509       8.1826      0.00000
    510       8.1854      0.00000
    511       8.2421      0.00000
    512       8.2569      0.00000
    513       8.3105      0.00000
    514       8.3475      0.00000
    515       8.3558      0.00000
    516       8.3628      0.00000
    517       8.3934      0.00000
    518       8.3952      0.00000
    519       8.4008      0.00000
    520       8.4080      0.00000
    521       8.4189      0.00000
    522       8.4348      0.00000
    523       8.4699      0.00000
    524       8.4890      0.00000
    525       8.4958      0.00000
    526       8.5254      0.00000
    527       8.5397      0.00000
    528       8.6125      0.00000
    529       8.6374      0.00000
    530       8.6404      0.00000
    531       8.6858      0.00000
    532       8.7360      0.00000
    533       8.7705      0.00000
    534       8.7740      0.00000
    535       8.8402      0.00000
    536       8.9151      0.00000
    537       9.0741      0.00000
    538       9.0848      0.00000
    539       9.1001      0.00000
    540       9.1365      0.00000
    541       9.1404      0.00000
    542       9.2091      0.00000
    543       9.2103      0.00000
    544       9.2529      0.00000
    545       9.2561      0.00000
    546       9.5862      0.00000
    547       9.6388      0.00000
    548       9.6873      0.00000
    549       9.7402      0.00000
    550       9.7434      0.00000
    551       9.7602      0.00000
    552       9.7700      0.00000
    553       9.8000      0.00000
    554       9.8228      0.00000
    555       9.8408      0.00000
    556       9.8413      0.00000
    557       9.8554      0.00000
    558       9.8905      0.00000
    559       9.9442      0.00000
    560       9.9880      0.00000
    561       9.9896      0.00000
    562      10.0312      0.00000
    563      10.0357      0.00000
    564      10.0499      0.00000
    565      10.0607      0.00000
    566      10.0812      0.00000
    567      10.1061      0.00000
    568      10.1487      0.00000
 Fermi energy:         2.3967908914

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5515      1.00000
      2     -58.5507      1.00000
      3     -58.5251      1.00000
      4     -58.5080      1.00000
      5     -58.5025      1.00000
      6     -58.5016      1.00000
      7     -58.4948      1.00000
      8     -58.4911      1.00000
      9     -58.4872      1.00000
     10     -58.4848      1.00000
     11     -58.4846      1.00000
     12     -58.4812      1.00000
     13     -58.4792      1.00000
     14     -58.4784      1.00000
     15     -58.4784      1.00000
     16     -58.4783      1.00000
     17     -58.4749      1.00000
     18     -58.4709      1.00000
     19     -58.4706      1.00000
     20     -58.4672      1.00000
     21     -58.4636      1.00000
     22     -58.4619      1.00000
     23     -58.4600      1.00000
     24     -58.4562      1.00000
     25     -58.4545      1.00000
     26     -58.4538      1.00000
     27     -58.4521      1.00000
     28     -58.4510      1.00000
     29     -58.4406      1.00000
     30     -58.4404      1.00000
     31     -58.2544      1.00000
     32     -58.2047      1.00000
     33     -58.2033      1.00000
     34     -58.0903      1.00000
     35     -58.0897      1.00000
     36     -33.3402      1.00000
     37     -33.3328      1.00000
     38     -33.3263      1.00000
     39     -33.3261      1.00000
     40     -33.3179      1.00000
     41     -33.3159      1.00000
     42     -33.3120      1.00000
     43     -33.2929      1.00000
     44     -33.2880      1.00000
     45     -33.2683      1.00000
     46     -33.2667      1.00000
     47     -33.2642      1.00000
     48     -33.2626      1.00000
     49     -33.2486      1.00000
     50     -33.2477      1.00000
     51     -33.2435      1.00000
     52     -33.2399      1.00000
     53     -33.2394      1.00000
     54     -33.2195      1.00000
     55     -33.2193      1.00000
     56     -33.2100      1.00000
     57     -33.2038      1.00000
     58     -33.2011      1.00000
     59     -33.1976      1.00000
     60     -33.1878      1.00000
     61     -33.1823      1.00000
     62     -33.1781      1.00000
     63     -33.1660      1.00000
     64     -33.1458      1.00000
     65     -33.1418      1.00000
     66     -33.1385      1.00000
     67     -33.1375      1.00000
     68     -33.1326      1.00000
     69     -33.1308      1.00000
     70     -33.1260      1.00000
     71     -33.1189      1.00000
     72     -33.1166      1.00000
     73     -33.1121      1.00000
     74     -33.1099      1.00000
     75     -33.1098      1.00000
     76     -33.1086      1.00000
     77     -33.1072      1.00000
     78     -33.1047      1.00000
     79     -33.0973      1.00000
     80     -33.0967      1.00000
     81     -33.0957      1.00000
     82     -33.0934      1.00000
     83     -33.0928      1.00000
     84     -33.0917      1.00000
     85     -33.0880      1.00000
     86     -33.0846      1.00000
     87     -33.0802      1.00000
     88     -33.0785      1.00000
     89     -33.0590      1.00000
     90     -33.0554      1.00000
     91     -33.0529      1.00000
     92     -33.0501      1.00000
     93     -33.0490      1.00000
     94     -33.0422      1.00000
     95     -33.0417      1.00000
     96     -33.0374      1.00000
     97     -33.0362      1.00000
     98     -33.0277      1.00000
     99     -33.0254      1.00000
    100     -33.0193      1.00000
    101     -33.0071      1.00000
    102     -33.0069      1.00000
    103     -32.9965      1.00000
    104     -32.9949      1.00000
    105     -32.9916      1.00000
    106     -32.9912      1.00000
    107     -32.9879      1.00000
    108     -32.9815      1.00000
    109     -32.9809      1.00000
    110     -32.9775      1.00000
    111     -32.9761      1.00000
    112     -32.9701      1.00000
    113     -32.9649      1.00000
    114     -32.9629      1.00000
    115     -32.9592      1.00000
    116     -32.9580      1.00000
    117     -32.9569      1.00000
    118     -32.9568      1.00000
    119     -32.9473      1.00000
    120     -32.9413      1.00000
    121     -32.9366      1.00000
    122     -32.9295      1.00000
    123     -32.9198      1.00000
    124     -32.9165      1.00000
    125     -32.9162      1.00000
    126     -32.9135      1.00000
    127     -32.9060      1.00000
    128     -32.9058      1.00000
    129     -32.8996      1.00000
    130     -32.8344      1.00000
    131     -32.8117      1.00000
    132     -32.8016      1.00000
    133     -32.7658      1.00000
    134     -32.7564      1.00000
    135     -32.7173      1.00000
    136     -32.7005      1.00000
    137     -32.6557      1.00000
    138     -32.6534      1.00000
    139     -32.6434      1.00000
    140     -32.6329      1.00000
    141     -17.2056      1.00000
    142     -16.8383      1.00000
    143     -16.8258      1.00000
    144     -16.8031      1.00000
    145     -16.7478      1.00000
    146     -16.6184      1.00000
    147     -16.5900      1.00000
    148     -16.5855      1.00000
    149     -16.5447      1.00000
    150     -16.5260      1.00000
    151     -16.4546      1.00000
    152     -16.3056      1.00000
    153     -16.3051      1.00000
    154     -16.2471      1.00000
    155     -16.1766      1.00000
    156     -16.0957      1.00000
    157     -16.0081      1.00000
    158     -16.0016      1.00000
    159     -15.9952      1.00000
    160     -15.9759      1.00000
    161     -15.9746      1.00000
    162     -15.9628      1.00000
    163     -15.9599      1.00000
    164     -15.9578      1.00000
    165     -15.9444      1.00000
    166     -15.9295      1.00000
    167     -15.9253      1.00000
    168     -15.9189      1.00000
    169     -15.9053      1.00000
    170     -15.9045      1.00000
    171     -15.8962      1.00000
    172     -15.8888      1.00000
    173     -15.8834      1.00000
    174     -15.8765      1.00000
    175     -15.8636      1.00000
    176     -15.8222      1.00000
    177     -15.8078      1.00000
    178     -15.7456      1.00000
    179     -15.7401      1.00000
    180     -15.7132      1.00000
    181     -15.6939      1.00000
    182     -15.6847      1.00000
    183     -15.6723      1.00000
    184     -15.6600      1.00000
    185     -15.6270      1.00000
    186     -15.6249      1.00000
    187     -15.6044      1.00000
    188     -15.5959      1.00000
    189     -15.5925      1.00000
    190     -15.5785      1.00000
    191     -15.5596      1.00000
    192     -15.5565      1.00000
    193     -15.5510      1.00000
    194     -15.5416      1.00000
    195     -15.5364      1.00000
    196     -15.5228      1.00000
    197     -15.5122      1.00000
    198     -15.4941      1.00000
    199     -15.4903      1.00000
    200     -15.4738      1.00000
    201     -15.4687      1.00000
    202     -15.4223      1.00000
    203     -15.4108      1.00000
    204     -15.3853      1.00000
    205     -15.3749      1.00000
    206     -15.3737      1.00000
    207     -15.0331      1.00000
    208     -15.0179      1.00000
    209     -14.8169      1.00000
    210     -14.6247      1.00000
    211     -14.6145      1.00000
    212     -14.4925      1.00000
    213      -3.0524      1.00000
    214      -3.0445      1.00000
    215      -3.0298      1.00000
    216      -3.0227      1.00000
    217      -3.0215      1.00000
    218      -3.0093      1.00000
    219      -2.9838      1.00000
    220      -2.9767      1.00000
    221      -2.9740      1.00000
    222      -2.9497      1.00000
    223      -2.9479      1.00000
    224      -2.9351      1.00000
    225      -2.9195      1.00000
    226      -2.9141      1.00000
    227      -2.8877      1.00000
    228      -2.8654      1.00000
    229      -2.8363      1.00000
    230      -2.8216      1.00000
    231      -2.8074      1.00000
    232      -2.7111      1.00000
    233      -2.7064      1.00000
    234      -2.5719      1.00000
    235      -2.5498      1.00000
    236      -2.4329      1.00000
    237      -2.3856      1.00000
    238      -2.3842      1.00000
    239      -2.3833      1.00000
    240      -2.3781      1.00000
    241      -2.2847      1.00000
    242      -2.2263      1.00000
    243      -2.2261      1.00000
    244      -2.2217      1.00000
    245      -2.0884      1.00000
    246      -2.0301      1.00000
    247      -1.9877      1.00000
    248      -1.9536      1.00000
    249      -1.9470      1.00000
    250      -1.9467      1.00000
    251      -1.9387      1.00000
    252      -1.9260      1.00000
    253      -1.9238      1.00000
    254      -1.9186      1.00000
    255      -1.9100      1.00000
    256      -1.9061      1.00000
    257      -1.9018      1.00000
    258      -1.8802      1.00000
    259      -1.8795      1.00000
    260      -1.8435      1.00000
    261      -1.8166      1.00000
    262      -1.8154      1.00000
    263      -1.8142      1.00000
    264      -1.7981      1.00000
    265      -1.7684      1.00000
    266      -1.7582      1.00000
    267      -1.7334      1.00000
    268      -1.6899      1.00000
    269      -1.6583      1.00000
    270      -1.6528      1.00000
    271      -1.6345      1.00000
    272      -1.6313      1.00000
    273      -1.6230      1.00000
    274      -1.5044      1.00000
    275      -1.4551      1.00000
    276      -1.4351      1.00000
    277      -1.4064      1.00000
    278      -1.3785      1.00000
    279      -1.3703      1.00000
    280      -1.3516      1.00000
    281      -1.3318      1.00000
    282      -1.3170      1.00000
    283      -1.2873      1.00000
    284      -1.2860      1.00000
    285      -1.2736      1.00000
    286      -1.2687      1.00000
    287      -1.2552      1.00000
    288      -1.2452      1.00000
    289      -1.2303      1.00000
    290      -1.2223      1.00000
    291      -1.2195      1.00000
    292      -1.2148      1.00000
    293      -1.1939      1.00000
    294      -1.1804      1.00000
    295      -1.1657      1.00000
    296      -1.1439      1.00000
    297      -1.1431      1.00000
    298      -1.1372      1.00000
    299      -1.1212      1.00000
    300      -1.1184      1.00000
    301      -1.0854      1.00000
    302      -1.0795      1.00000
    303      -1.0786      1.00000
    304      -1.0695      1.00000
    305      -1.0425      1.00000
    306      -1.0382      1.00000
    307      -1.0367      1.00000
    308      -1.0280      1.00000
    309      -1.0134      1.00000
    310      -1.0071      1.00000
    311      -0.9952      1.00000
    312      -0.9881      1.00000
    313      -0.9307      1.00000
    314      -0.9119      1.00000
    315      -0.9109      1.00000
    316      -0.8848      1.00000
    317      -0.8672      1.00000
    318      -0.8225      1.00000
    319      -0.8212      1.00000
    320      -0.7622      1.00000
    321      -0.7369      1.00000
    322      -0.6909      1.00000
    323      -0.5871      1.00000
    324      -0.5731      1.00000
    325      -0.5603      1.00000
    326      -0.3512      1.00000
    327      -0.2715      1.00000
    328      -0.2460      1.00000
    329      -0.2404      1.00000
    330      -0.2181      1.00000
    331      -0.2098      1.00000
    332      -0.1807      1.00000
    333      -0.1664      1.00000
    334      -0.1366      1.00000
    335      -0.1296      1.00000
    336      -0.1270      1.00000
    337      -0.1225      1.00000
    338      -0.1210      1.00000
    339      -0.1159      1.00000
    340      -0.0975      1.00000
    341      -0.0357      1.00000
    342      -0.0151      1.00000
    343       0.0176      1.00000
    344       0.0409      1.00000
    345       0.0935      1.00000
    346       0.1585      1.00000
    347       0.2067      1.00000
    348       0.3372      1.00000
    349       0.3809      1.00000
    350       0.3980      1.00000
    351       0.4263      1.00000
    352       0.4467      1.00000
    353       0.4486      1.00000
    354       0.4514      1.00000
    355       0.4518      1.00000
    356       0.4686      1.00000
    357       0.4876      1.00000
    358       0.4923      1.00000
    359       0.5378      1.00000
    360       0.5460      1.00000
    361       0.5559      1.00000
    362       0.5713      1.00000
    363       0.5893      1.00000
    364       0.6196      1.00000
    365       0.6688      1.00000
    366       0.6973      1.00000
    367       0.7151      1.00000
    368       0.7178      1.00000
    369       0.7895      1.00000
    370       0.7951      1.00000
    371       0.7974      1.00000
    372       0.8670      1.00000
    373       0.8718      1.00000
    374       0.9294      1.00000
    375       0.9699      1.00000
    376       1.0777      1.00000
    377       1.1002      1.00000
    378       1.1390      1.00000
    379       1.1683      1.00000
    380       1.1739      1.00000
    381       1.1762      1.00000
    382       1.2007      1.00000
    383       1.2362      1.00000
    384       1.2609      1.00000
    385       1.2621      1.00000
    386       1.2641      1.00000
    387       1.2714      1.00000
    388       1.2840      1.00000
    389       1.3000      1.00000
    390       1.3217      1.00000
    391       1.3241      1.00000
    392       1.3294      1.00000
    393       1.3307      1.00000
    394       1.3589      1.00000
    395       1.3773      1.00000
    396       1.3809      1.00000
    397       1.3907      1.00000
    398       1.4152      1.00000
    399       1.4534      1.00000
    400       1.4720      1.00000
    401       1.4766      1.00000
    402       1.5090      1.00000
    403       1.5459      1.00000
    404       1.5517      1.00000
    405       1.5823      1.00000
    406       1.5976      1.00000
    407       1.6270      1.00000
    408       1.6924      1.00000
    409       1.7015      1.00000
    410       1.7244      1.00000
    411       1.7764      1.00000
    412       1.8532      1.00000
    413       1.8650      1.00000
    414       1.9082      1.00000
    415       1.9122      1.00000
    416       1.9225      1.00000
    417       2.0000      1.00000
    418       2.0059      1.00000
    419       2.0136      1.00000
    420       2.0473      1.00000
    421       2.0934      1.00000
    422       2.0990      1.00000
    423       2.1206      1.00000
    424       2.1455      1.00000
    425       4.6856      0.00000
    426       4.7187      0.00000
    427       4.7556      0.00000
    428       4.7853      0.00000
    429       5.9121      0.00000
    430       6.2693      0.00000
    431       6.3736      0.00000
    432       6.7139      0.00000
    433       6.8093      0.00000
    434       6.8367      0.00000
    435       6.8512      0.00000
    436       6.8860      0.00000
    437       6.9090      0.00000
    438       6.9250      0.00000
    439       6.9263      0.00000
    440       6.9282      0.00000
    441       6.9960      0.00000
    442       7.0221      0.00000
    443       7.0277      0.00000
    444       7.0299      0.00000
    445       7.0427      0.00000
    446       7.0592      0.00000
    447       7.0799      0.00000
    448       7.0910      0.00000
    449       7.1167      0.00000
    450       7.1326      0.00000
    451       7.1335      0.00000
    452       7.1520      0.00000
    453       7.1567      0.00000
    454       7.1573      0.00000
    455       7.1928      0.00000
    456       7.2072      0.00000
    457       7.2176      0.00000
    458       7.2612      0.00000
    459       7.2621      0.00000
    460       7.2646      0.00000
    461       7.2716      0.00000
    462       7.2866      0.00000
    463       7.2877      0.00000
    464       7.3197      0.00000
    465       7.3410      0.00000
    466       7.3460      0.00000
    467       7.3469      0.00000
    468       7.3777      0.00000
    469       7.3922      0.00000
    470       7.4235      0.00000
    471       7.4404      0.00000
    472       7.4486      0.00000
    473       7.4596      0.00000
    474       7.4620      0.00000
    475       7.4667      0.00000
    476       7.4929      0.00000
    477       7.4971      0.00000
    478       7.5023      0.00000
    479       7.5087      0.00000
    480       7.5101      0.00000
    481       7.5152      0.00000
    482       7.5217      0.00000
    483       7.5388      0.00000
    484       7.5640      0.00000
    485       7.5722      0.00000
    486       7.6018      0.00000
    487       7.6611      0.00000
    488       7.6781      0.00000
    489       7.7075      0.00000
    490       7.7327      0.00000
    491       7.7638      0.00000
    492       7.7667      0.00000
    493       7.7686      0.00000
    494       7.7873      0.00000
    495       7.7892      0.00000
    496       7.8652      0.00000
    497       7.8731      0.00000
    498       7.8968      0.00000
    499       7.9047      0.00000
    500       7.9108      0.00000
    501       7.9191      0.00000
    502       7.9481      0.00000
    503       7.9950      0.00000
    504       8.0117      0.00000
    505       8.0506      0.00000
    506       8.0644      0.00000
    507       8.1572      0.00000
    508       8.1904      0.00000
    509       8.2063      0.00000
    510       8.2631      0.00000
    511       8.2640      0.00000
    512       8.3115      0.00000
    513       8.3284      0.00000
    514       8.3533      0.00000
    515       8.3540      0.00000
    516       8.3621      0.00000
    517       8.3969      0.00000
    518       8.4030      0.00000
    519       8.4053      0.00000
    520       8.4181      0.00000
    521       8.4250      0.00000
    522       8.4420      0.00000
    523       8.4718      0.00000
    524       8.4901      0.00000
    525       8.4968      0.00000
    526       8.5347      0.00000
    527       8.6154      0.00000
    528       8.6221      0.00000
    529       8.6640      0.00000
    530       8.6703      0.00000
    531       8.6887      0.00000
    532       8.7464      0.00000
    533       8.7761      0.00000
    534       8.7810      0.00000
    535       8.8486      0.00000
    536       8.9213      0.00000
    537       9.0733      0.00000
    538       9.0883      0.00000
    539       9.1142      0.00000
    540       9.1375      0.00000
    541       9.1407      0.00000
    542       9.2112      0.00000
    543       9.2191      0.00000
    544       9.2565      0.00000
    545       9.2863      0.00000
    546       9.6012      0.00000
    547       9.6386      0.00000
    548       9.7012      0.00000
    549       9.7461      0.00000
    550       9.7617      0.00000
    551       9.7708      0.00000
    552       9.7807      0.00000
    553       9.8129      0.00000
    554       9.8282      0.00000
    555       9.8445      0.00000
    556       9.8447      0.00000
    557       9.8548      0.00000
    558       9.8944      0.00000
    559       9.9609      0.00000
    560       9.9990      0.00000
    561      10.0137      0.00000
    562      10.0386      0.00000
    563      10.0426      0.00000
    564      10.0529      0.00000
    565      10.0658      0.00000
    566      10.0843      0.00000
    567      10.1089      0.00000
    568      10.1515      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
 -4.753 -19.266   0.013   0.011   0.000  -0.016  -0.011  -0.000
-19.266   7.222   0.007   0.003   0.000   0.002   0.002   0.000
  0.013   0.007 -23.170   0.012  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.012 -23.232  -0.000  -0.010   7.604   0.000
  0.000   0.000  -0.000  -0.000 -23.241   0.000   0.000   7.611
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010  -0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007  -0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013  -0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009  -0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.001   0.000  -0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012   0.000  -0.017  -0.011  -0.000
-19.264   7.220   0.006   0.002   0.000   0.002   0.002   0.000
  0.015   0.006 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.231  -0.000  -0.010   7.604   0.000
  0.000   0.000  -0.000  -0.000 -23.240   0.000   0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.364  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007  -0.000   0.007  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008  -0.000   0.008  -0.007   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000  -0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.001  -0.000  -0.039  -0.003   0.000  -0.002   0.194  -0.196  -0.000  -0.151   0.001  -0.119   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.001   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013   0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.148  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.037   0.033  -0.000   0.275  -0.000   0.025  -0.018
  0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.000   0.320  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.001  -0.001   2.828  -0.005   0.004   0.197   0.012  -1.675   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.037   0.001  -0.005   3.903  -0.259  -0.003  -0.532   0.003  -2.425   0.149
 -0.007  -0.196   0.015   0.013  -0.000   0.070   0.033  -0.000   0.004  -0.259   8.565   0.004   0.233  -0.003   0.147  -5.557
 -0.000  -0.000   0.000   0.000   0.051   0.001  -0.000   0.320   0.197  -0.003   0.004   3.296   0.001  -0.123   0.002  -0.003
 -0.021  -0.151   0.032   0.056  -0.000   0.148   0.275  -0.001   0.012  -0.532   0.233   0.001   9.926  -0.008   0.338  -0.139
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.675   0.003  -0.003  -0.123  -0.008   0.995  -0.002   0.002
 -0.013  -0.119   0.061   0.003  -0.000   0.269   0.025  -0.000   0.003  -2.425   0.147   0.002   0.338  -0.002   1.527  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.018   0.000  -0.003   0.149  -5.557  -0.003  -0.139   0.002  -0.091   3.651
  0.000   0.000  -0.000  -0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.003  -2.092  -0.001   0.078  -0.001   0.002
  0.019   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.001  -0.008   0.337  -0.139  -0.001  -6.534   0.006  -0.224   0.088
 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   0.006  -0.000   0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.195
    2        2.226   6.313   1.655  10.195
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.319   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.602   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.121
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.652  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.059
   46        0.003   0.056   0.000   0.059
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1182: real time    0.1182
    FORLOC:  cpu time    0.0334: real time    0.0334
    FORHF :  cpu time  120.5915: real time  122.3190
    FORNL :  cpu time    0.8836: real time    0.9044
    STRESS:  cpu time    2.6507: real time    2.7584
    FORCOR:  cpu time    0.3483: real time    0.3557
    FORHAR:  cpu time    0.0444: real time    0.0455
    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  -21675.40144-21532.76822-14631.13523    -2.17074     1.10421     2.42317
  Hartree  7186.09793  7208.19938 11745.43074    -1.15096     0.61133     1.33613
  E(xc)   -3309.34757 -3309.56352 -3308.26045    -0.00188     0.00130     0.00277
  Local     166.67560    40.07532-11327.95237     3.23243    -1.71129    -3.75096
  n-local -1025.21417 -1019.65541 -1022.50455     0.03128    -0.02156    -0.04875
  augment  2313.43098  2309.64778  2305.16645    -0.00851     0.00994     0.02137
  Kinetic 15846.78123 15812.43821 15745.06370     0.09830     0.01534     0.04585
  Fock    -2678.04923 -2678.76759 -2680.30965     0.01798    -0.03314    -0.04269
  -------------------------------------------------------------------------------------
  Total      -5.78344    -1.15082    -5.25813     0.04790    -0.02387    -0.01311
  in kB      -7.54674    -1.50169    -6.86127     0.06251    -0.03114    -0.01711
  external pressure =       -5.30 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
 -----------------------------------------------------------------------------------------------
   0.694E-01 0.107E+03 -.379E+02   -.684E-01 -.107E+03 0.382E+02   -.311E-02 -.121E+01 -.398E+00   0.317E-02 0.144E-02 0.612E-02
   -.285E+00 -.107E+03 -.378E+02   0.290E+00 0.107E+03 0.382E+02   0.274E-02 0.121E+01 -.398E+00   -.467E-02 0.658E-03 0.367E-02
   0.134E+03 0.101E+00 -.224E+02   -.134E+03 -.989E-01 0.220E+02   0.363E+00 0.510E-02 -.354E+00   0.311E-02 0.410E-02 -.139E-02
   0.235E+02 0.491E+02 0.600E-01   -.235E+02 -.489E+02 -.956E-01   -.963E-01 0.189E+00 0.702E-01   -.364E-02 0.106E-01 0.296E-03
   0.232E+02 -.489E+02 0.214E+00   -.232E+02 0.487E+02 -.238E+00   -.914E-01 -.188E+00 0.755E-01   -.860E-02 -.171E-02 0.221E-02
   -.134E+03 -.225E+00 -.223E+02   0.134E+03 0.221E+00 0.220E+02   -.362E+00 -.877E-02 -.355E+00   -.249E-02 0.100E-02 -.337E-02
   -.231E+02 0.488E+02 0.189E+00   0.232E+02 -.486E+02 -.207E+00   0.969E-01 0.185E+00 0.747E-01   0.619E-02 0.591E-02 0.385E-02
   -.233E+02 -.491E+02 0.131E+00   0.234E+02 0.490E+02 -.162E+00   0.973E-01 -.190E+00 0.707E-01   -.214E-02 -.670E-02 -.821E-03
   0.118E+00 -.203E+03 -.974E+02   -.140E+00 0.202E+03 0.989E+02   0.241E-02 -.904E+00 0.252E+01   -.268E-02 0.155E-02 -.609E-02
   0.138E-01 0.202E+03 -.975E+02   0.548E-02 -.202E+03 0.991E+02   0.111E-02 0.901E+00 0.252E+01   -.108E-02 -.190E-02 -.254E-02
   -.233E+00 -.238E-01 -.118E+02   0.231E+00 0.240E-01 0.125E+02   -.370E-02 -.129E-02 0.268E+00   -.354E-04 0.225E-02 0.134E-01
   0.476E+02 -.463E+02 -.497E+02   -.479E+02 0.461E+02 0.493E+02   -.212E+00 -.877E-01 -.364E+00   -.569E-02 -.106E-01 0.271E-02
   0.484E+02 0.456E+02 -.499E+02   -.486E+02 -.455E+02 0.495E+02   -.741E-01 0.356E-01 -.373E+00   -.741E-02 0.689E-02 0.700E-02
   0.142E+02 -.453E-01 -.176E+02   -.141E+02 0.348E-01 0.175E+02   -.942E-01 0.440E-03 -.126E+00   -.864E-02 0.349E-03 -.514E-02
   -.485E+02 -.456E+02 -.499E+02   0.487E+02 0.455E+02 0.495E+02   0.658E-01 -.350E-01 -.370E+00   0.521E-02 -.591E-02 0.691E-02
   -.478E+02 0.464E+02 -.499E+02   0.480E+02 -.462E+02 0.495E+02   0.196E+00 0.876E-01 -.372E+00   0.523E-02 0.943E-02 0.381E-02
   -.147E+02 -.174E+00 -.175E+02   0.147E+02 0.184E+00 0.174E+02   0.769E-01 -.113E-02 -.126E+00   0.807E-02 0.163E-02 -.500E-02
   0.299E+02 -.503E+02 0.667E+01   -.304E+02 0.499E+02 -.618E+01   -.524E+00 -.380E+00 0.195E+00   0.838E-02 -.697E-02 -.860E-03
   0.298E+02 0.504E+02 0.752E+01   -.303E+02 -.500E+02 -.700E+01   -.472E+00 0.412E+00 0.233E+00   0.289E-02 0.108E-02 -.478E-02
   0.593E+01 0.239E+00 0.109E+02   -.600E+01 -.244E+00 -.109E+02   -.109E+00 0.373E-01 0.182E-01   -.695E-02 -.286E-02 -.403E-02
   0.416E+00 -.202E+02 0.481E+01   -.422E+00 0.200E+02 -.469E+01   -.226E-01 -.212E+00 0.830E-01   0.375E-02 -.723E-02 -.899E-02
   -.880E-01 0.203E+02 0.479E+01   0.861E-01 -.201E+02 -.467E+01   0.247E-01 0.208E+00 0.838E-01   -.407E-02 0.145E-02 -.767E-02
   0.645E+00 -.226E+00 0.776E+01   -.652E+00 0.229E+00 -.769E+01   0.504E-01 -.200E-01 0.102E+00   0.156E-02 -.262E-02 0.192E-02
   -.298E+02 -.505E+02 0.751E+01   0.303E+02 0.500E+02 -.699E+01   0.470E+00 -.413E+00 0.237E+00   0.154E-02 0.744E-03 -.731E-02
   -.301E+02 0.504E+02 0.663E+01   0.306E+02 -.500E+02 -.614E+01   0.524E+00 0.383E+00 0.195E+00   -.411E-02 0.698E-02 -.153E-02
   -.621E+01 -.195E+00 0.108E+02   0.629E+01 0.195E+00 -.108E+02   0.122E+00 -.221E-01 0.223E-01   0.406E-02 0.366E-02 -.548E-02
   0.149E+03 0.216E+00 0.222E+03   -.148E+03 -.201E+00 -.221E+03   0.632E+00 0.112E-01 0.114E+01   -.150E-01 -.550E-02 -.836E-02
   0.378E+02 0.599E+02 0.268E+02   -.378E+02 -.599E+02 -.270E+02   -.601E-01 -.664E-01 -.240E+00   0.487E-02 0.389E-02 -.270E-02
   0.378E+02 -.602E+02 0.271E+02   -.378E+02 0.602E+02 -.273E+02   -.517E-01 0.541E-01 -.236E+00   0.686E-02 -.272E-02 -.564E-02
   0.339E-02 0.193E+00 0.501E+02   -.360E-02 -.192E+00 -.496E+02   0.100E-02 0.388E-02 0.677E+00   0.124E-02 -.141E-02 -.887E-02
   0.205E+00 0.220E+02 0.160E+02   -.211E+00 -.221E+02 -.160E+02   -.587E-02 0.260E-01 0.355E-01   -.846E-03 0.878E-02 -.309E-02
   0.234E+00 -.216E+02 0.161E+02   -.228E+00 0.217E+02 -.161E+02   0.507E-02 -.151E-01 0.357E-01   0.246E-02 -.923E-02 -.205E-02
   -.149E+03 -.224E+00 0.222E+03   0.148E+03 0.211E+00 -.221E+03   -.631E+00 -.139E-01 0.114E+01   0.147E-01 0.317E-02 -.104E-01
   -.379E+02 0.602E+02 0.271E+02   0.380E+02 -.602E+02 -.273E+02   0.510E-01 -.598E-01 -.238E+00   -.670E-02 0.156E-02 -.403E-02
   -.379E+02 -.600E+02 0.267E+02   0.379E+02 0.600E+02 -.269E+02   0.603E-01 0.670E-01 -.242E+00   -.364E-02 -.356E-02 -.124E-02
   -.232E-02 0.601E-01 -.111E+03   0.788E-02 -.636E-01 0.112E+03   -.431E-02 0.293E-02 -.696E+00   -.698E-03 -.251E-03 0.214E-01
   0.483E+00 0.363E+02 0.768E+02   -.539E+00 -.357E+02 -.835E+02   0.513E-01 -.520E+00 0.588E+01   -.188E-02 0.392E-02 0.975E-02
   -.650E+00 -.363E+02 0.768E+02   0.720E+00 0.357E+02 -.836E+02   -.631E-01 0.526E+00 0.588E+01   0.113E-02 -.521E-02 0.979E-02
   0.369E+02 0.471E+00 0.831E+02   -.362E+02 -.535E+00 -.913E+02   -.557E+00 0.541E-01 0.718E+01   0.495E-03 0.330E-02 0.403E-02
   0.396E+01 0.167E+02 0.870E+02   -.320E+01 -.167E+02 -.941E+02   -.661E+00 -.378E-01 0.614E+01   -.318E-02 0.626E-02 0.412E-02
   0.368E+01 -.159E+02 0.868E+02   -.288E+01 0.158E+02 -.938E+02   -.687E+00 0.116E+00 0.612E+01   -.315E-02 -.538E-02 0.382E-02
   -.369E+02 -.448E+00 0.831E+02   0.363E+02 0.515E+00 -.913E+02   0.553E+00 -.580E-01 0.717E+01   0.656E-03 -.268E-02 0.538E-02
   -.382E+01 0.159E+02 0.868E+02   0.304E+01 -.158E+02 -.938E+02   0.678E+00 -.119E+00 0.612E+01   0.291E-02 0.483E-02 0.390E-02
   -.399E+01 -.168E+02 0.871E+02   0.323E+01 0.168E+02 -.941E+02   0.660E+00 0.354E-01 0.614E+01   0.347E-02 -.593E-02 0.545E-02
   0.323E+00 -.311E+03 -.214E+03   -.381E+00 0.329E+03 0.230E+03   0.557E-01 -.155E+02 -.140E+02   -.426E-02 -.768E-03 0.635E-02
   -.286E+00 0.311E+03 -.214E+03   0.334E+00 -.329E+03 0.230E+03   -.463E-01 0.155E+02 -.140E+02   0.354E-02 0.793E-04 0.526E-02
   -.236E-01 0.486E-01 -.120E+03   0.218E-01 -.545E-01 0.128E+03   0.174E-02 0.501E-02 -.671E+01   -.225E-03 0.974E-04 -.225E-02
   0.655E+02 -.203E+02 -.105E+03   -.676E+02 0.191E+02 0.112E+03   0.183E+01 0.975E+00 -.602E+01   0.391E-03 -.603E-02 0.494E-02
   0.660E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.187E+01 -.992E+00 -.600E+01   -.340E-02 0.541E-02 0.333E-02
   0.444E+01 0.110E+00 -.994E+02   -.437E+01 -.125E+00 0.106E+03   -.553E-01 0.117E-01 -.597E+01   -.434E-02 0.876E-03 0.636E-02
   -.659E+02 -.199E+02 -.105E+03   0.680E+02 0.187E+02 0.111E+03   -.186E+01 0.998E+00 -.600E+01   0.487E-02 -.731E-02 0.363E-02
   -.655E+02 0.205E+02 -.105E+03   0.676E+02 -.194E+02 0.112E+03   -.183E+01 -.958E+00 -.601E+01   0.402E-03 0.476E-02 0.515E-02
   -.439E+01 -.611E-01 -.997E+02   0.432E+01 0.654E-01 0.107E+03   0.580E-01 -.381E-02 -.599E+01   0.457E-02 0.171E-03 0.661E-02
   -.945E-02 -.218E-02 0.150E+03   0.846E-02 0.388E-02 -.151E+03   0.364E-03 -.105E-02 0.153E+01   0.892E-03 -.317E-03 -.358E-01
   0.674E-01 0.497E+02 -.746E+02   -.783E-01 -.499E+02 0.817E+02   0.928E-02 0.173E+00 -.619E+01   -.495E-03 0.728E-02 0.582E-02
   -.189E+00 -.497E+02 -.747E+02   0.197E+00 0.499E+02 0.818E+02   -.617E-02 -.173E+00 -.620E+01   0.193E-02 -.740E-02 0.667E-02
   0.401E+02 0.103E+00 -.468E+02   -.393E+02 -.113E+00 0.508E+02   -.728E+00 0.952E-02 -.349E+01   -.296E-02 -.227E-03 -.102E-02
   0.161E+02 0.145E+02 -.937E+02   -.165E+02 -.142E+02 0.101E+03   0.342E+00 -.198E+00 -.655E+01   -.513E-02 0.339E-02 0.834E-03
   0.158E+02 -.144E+02 -.939E+02   -.162E+02 0.142E+02 0.101E+03   0.309E+00 0.197E+00 -.656E+01   -.589E-02 -.510E-03 0.361E-04
   -.401E+02 -.411E-01 -.469E+02   0.393E+02 0.486E-01 0.509E+02   0.726E+00 -.702E-02 -.349E+01   0.184E-02 0.542E-03 -.857E-03
   -.157E+02 0.146E+02 -.938E+02   0.161E+02 -.144E+02 0.101E+03   -.301E+00 -.191E+00 -.656E+01   0.527E-02 0.136E-02 -.999E-03
   -.159E+02 -.146E+02 -.937E+02   0.163E+02 0.143E+02 0.101E+03   -.329E+00 0.193E+00 -.655E+01   0.311E-02 -.314E-02 0.759E-03
   0.265E+03 0.169E+00 0.123E+03   -.283E+03 -.222E+00 -.136E+03   0.155E+02 0.471E-01 0.107E+02   -.497E-02 -.944E-03 0.105E-02
   0.298E+02 0.372E+02 0.103E+03   -.304E+02 -.366E+02 -.110E+03   0.474E+00 -.501E+00 0.674E+01   0.589E-03 0.263E-02 0.667E-02
   0.298E+02 -.378E+02 0.102E+03   -.303E+02 0.373E+02 -.110E+03   0.455E+00 0.461E+00 0.675E+01   0.299E-02 -.373E-02 0.827E-02
   0.129E-01 -.115E-01 0.780E+02   -.102E-01 0.138E-01 -.819E+02   -.197E-02 -.239E-02 0.336E+01   -.611E-03 0.300E-03 -.510E-02
   0.464E-01 0.289E+02 0.101E+03   -.483E-01 -.301E+02 -.108E+03   0.240E-02 0.984E+00 0.633E+01   0.780E-03 0.115E-01 0.415E-02
   -.417E-01 -.290E+02 0.101E+03   0.503E-01 0.301E+02 -.108E+03   -.700E-02 -.989E+00 0.632E+01   0.490E-03 -.115E-01 0.430E-02
   -.265E+03 -.211E+00 0.124E+03   0.283E+03 0.263E+00 -.136E+03   -.155E+02 -.460E-01 0.107E+02   0.555E-02 0.372E-03 0.602E-03
   -.299E+02 0.378E+02 0.103E+03   0.304E+02 -.372E+02 -.110E+03   -.461E+00 -.467E+00 0.675E+01   -.254E-02 0.342E-02 0.676E-02
   -.299E+02 -.372E+02 0.103E+03   0.304E+02 0.367E+02 -.110E+03   -.478E+00 0.499E+00 0.675E+01   -.188E-04 -.244E-02 0.530E-02
   0.303E+02 -.363E+02 0.146E+03   -.299E+02 0.363E+02 -.153E+03   -.393E+00 -.236E-01 0.629E+01   -.301E-02 -.282E-02 -.527E-02
   0.306E+02 0.360E+02 0.145E+03   -.301E+02 -.360E+02 -.152E+03   -.369E+00 -.115E-01 0.621E+01   -.602E-02 0.844E-03 -.275E-02
   0.784E+01 0.238E+00 0.109E+03   -.761E+01 -.263E+00 -.116E+03   -.220E+00 0.222E-01 0.621E+01   0.825E-02 0.939E-03 -.691E-03
   0.271E-01 -.786E+01 0.112E+03   -.254E-01 0.776E+01 -.119E+03   -.513E-02 0.827E-01 0.638E+01   0.211E-02 -.748E-02 -.429E-02
   0.824E-01 0.760E+01 0.112E+03   -.859E-01 -.748E+01 -.119E+03   0.582E-02 -.106E+00 0.638E+01   -.167E-02 0.718E-02 -.516E-02
   0.389E-01 -.273E+00 0.106E+03   -.262E-01 0.295E+00 -.113E+03   -.111E-01 -.191E-01 0.626E+01   -.262E-03 0.278E-03 -.708E-02
   -.306E+02 -.360E+02 0.145E+03   0.302E+02 0.360E+02 -.152E+03   0.364E+00 0.109E-01 0.621E+01   0.603E-02 -.107E-02 -.259E-02
   -.305E+02 0.364E+02 0.146E+03   0.300E+02 -.364E+02 -.153E+03   0.387E+00 0.272E-01 0.629E+01   0.324E-02 0.120E-02 -.565E-02
   -.789E+01 -.188E+00 0.109E+03   0.765E+01 0.204E+00 -.116E+03   0.223E+00 -.154E-01 0.621E+01   -.785E-02 0.106E-02 -.207E-02
   0.222E+02 -.423E+00 -.112E+03   -.223E+02 0.469E+00 0.122E+03   0.844E-01 -.405E-01 -.868E+01   -.346E-02 -.153E-03 -.572E-02
   0.734E+01 0.116E+02 -.837E+02   -.717E+01 -.107E+02 0.902E+02   -.141E+00 -.766E+00 -.565E+01   -.186E-02 0.774E-02 -.244E-02
   0.722E+01 -.126E+02 -.838E+02   -.704E+01 0.119E+02 0.903E+02   -.158E+00 0.657E+00 -.566E+01   -.152E-03 -.532E-02 0.497E-04
   0.373E-01 0.204E+00 -.110E+03   -.401E-01 -.223E+00 0.119E+03   0.201E-02 0.161E-01 -.770E+01   0.441E-03 0.732E-03 -.209E-02
   0.325E+00 0.579E+01 -.928E+02   -.349E+00 -.541E+01 0.998E+02   0.232E-01 -.334E+00 -.610E+01   -.131E-02 0.689E-02 -.540E-02
   0.423E-01 -.544E+01 -.930E+02   -.375E-01 0.500E+01 0.100E+03   -.496E-02 0.379E+00 -.611E+01   0.396E-03 -.652E-02 -.528E-02
   -.222E+02 0.472E+00 -.112E+03   0.223E+02 -.511E+00 0.122E+03   -.898E-01 0.325E-01 -.868E+01   0.387E-02 -.164E-02 -.438E-02
   -.727E+01 0.125E+02 -.839E+02   0.708E+01 -.117E+02 0.903E+02   0.163E+00 -.676E+00 -.566E+01   0.746E-04 0.350E-02 -.905E-03
   -.730E+01 -.119E+02 -.837E+02   0.713E+01 0.110E+02 0.901E+02   0.150E+00 0.753E+00 -.564E+01   0.202E-02 -.502E-02 -.399E-02
   0.436E+02 -.399E+02 -.136E+03   -.449E+02 0.396E+02 0.143E+03   0.117E+01 0.235E+00 -.625E+01   -.151E-02 -.175E-02 0.303E-02
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.391E+02 0.144E+03   0.983E+00 -.261E+00 -.637E+01   -.227E-02 0.169E-02 0.946E-03
   0.861E+01 0.411E+00 -.109E+03   -.925E+01 -.440E+00 0.117E+03   0.557E+00 0.269E-01 -.651E+01   -.354E-03 -.666E-03 0.311E-02
   0.145E+01 -.787E+01 -.119E+03   -.162E+01 0.749E+01 0.127E+03   0.151E+00 0.347E+00 -.709E+01   0.328E-03 -.151E-01 -.352E-02
   -.120E+01 0.789E+01 -.119E+03   0.134E+01 -.751E+01 0.127E+03   -.123E+00 -.347E+00 -.708E+01   0.178E-03 0.148E-01 -.404E-02
   0.495E+00 -.504E-01 -.107E+03   -.536E+00 0.488E-01 0.115E+03   0.371E-01 0.139E-02 -.657E+01   0.762E-03 0.146E-03 -.197E-02
   -.418E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.973E+00 0.257E+00 -.637E+01   0.311E-02 -.196E-02 0.262E-02
   -.435E+02 0.399E+02 -.136E+03   0.448E+02 -.397E+02 0.143E+03   -.116E+01 -.233E+00 -.627E+01   0.156E-02 0.143E-02 0.462E-02
   -.830E+01 -.464E+00 -.109E+03   0.890E+01 0.496E+00 0.117E+03   -.526E+00 -.291E-01 -.649E+01   -.239E-03 0.298E-03 0.385E-02
   0.748E+00 -.417E+02 0.608E+02   -.833E+00 0.431E+02 -.644E+02   0.722E-01 -.130E+01 0.319E+01   0.168E-03 0.171E-02 0.167E-02
   -.550E+00 0.417E+02 0.609E+02   0.615E+00 -.432E+02 -.646E+02   -.575E-01 0.130E+01 0.320E+01   0.213E-03 -.242E-02 0.114E-02
   -.351E+00 0.304E-01 0.103E+03   0.383E+00 -.347E-01 -.110E+03   -.292E-01 0.360E-02 0.622E+01   0.104E-02 0.150E-03 -.504E-02
   0.228E+02 -.202E+02 0.106E+03   -.237E+02 0.209E+02 -.114E+03   0.786E+00 -.661E+00 0.729E+01   -.609E-02 -.227E-02 -.346E-02
   0.221E+02 0.202E+02 0.106E+03   -.229E+02 -.209E+02 -.114E+03   0.695E+00 0.663E+00 0.732E+01   -.609E-02 0.318E-02 -.256E-02
   0.815E+01 -.165E-01 0.102E+03   -.837E+01 0.154E-01 -.110E+03   0.191E+00 0.113E-02 0.646E+01   -.408E-02 0.159E-03 0.244E-02
   -.221E+02 -.203E+02 0.106E+03   0.229E+02 0.210E+02 -.114E+03   -.691E+00 -.669E+00 0.732E+01   0.502E-02 -.334E-02 -.221E-02
   -.229E+02 0.203E+02 0.106E+03   0.238E+02 -.210E+02 -.114E+03   -.782E+00 0.663E+00 0.729E+01   0.531E-02 0.188E-02 -.159E-02
   -.903E+01 -.912E-01 0.102E+03   0.936E+01 0.947E-01 -.109E+03   -.289E+00 -.303E-02 0.641E+01   0.405E-02 0.450E-04 0.198E-02
 -----------------------------------------------------------------------------------------------
   -.247E-01 -.250E-01 0.145E+02   0.728E-13 0.391E-13 -.298E-12   0.507E-01 -.262E-03 -.256E+01   -.112E-02 0.326E-02 -.968E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00037      5.63995      2.38491         0.000387      0.006255     -0.000962
     -0.00033      9.45514      2.38505         0.001718     -0.005773     -0.004000
      3.82504      1.88671      2.35073         0.006377      0.004564     -0.006047
      3.77160      5.66645      2.39968        -0.001509     -0.003005     -0.001600
      3.77125      9.42835      2.40006         0.002874      0.006737     -0.001546
      7.49630      1.88702      2.35079        -0.006906      0.000306     -0.004436
      7.55030      5.66653      2.39996        -0.000591     -0.005883      0.003531
      7.54984      9.42896      2.39973        -0.004907      0.003742     -0.001025
     -0.00288     -0.08116      0.11274        -0.002216      0.012676     -0.011376
      0.00254      3.85514      0.11214        -0.000548     -0.014107     -0.003005
     -0.00008      7.54760     -0.01304         0.001851      0.002439     -0.015109
      3.75394     -0.01024     -0.01707        -0.000651     -0.001561      0.000247
      3.76355      3.78137     -0.01745        -0.001704     -0.000415     -0.002391
      3.77382      7.54696     -0.00443        -0.000148      0.000774     -0.001118
      7.55716     -0.00730     -0.01741         0.000322     -0.000095     -0.000537
      7.56644      3.78413     -0.01742         0.002238     -0.000192      0.003577
      7.54797      7.54836     -0.00361        -0.001773      0.000489     -0.004741
      1.85108     -0.03072      7.20040         0.010221      0.001475     -0.001924
      1.85703      3.80733      7.20309         0.003314     -0.000554     -0.003591
      1.88479      7.54931      7.18082         0.007432     -0.000414      0.001925
      5.65737     -0.01675      7.20503        -0.000465      0.006717     -0.007662
      5.66370      3.78946      7.20484        -0.006693     -0.005897     -0.005791
      5.66295      7.54661      7.18770         0.003561     -0.002928      0.000823
      9.46402     -0.03334      7.20321        -0.003469      0.002273     -0.002389
      9.46947      3.80498      7.20038         0.005102     -0.001631     -0.001306
      9.43834      7.54663      7.18049        -0.000456     -0.000361      0.003927
      1.97975      1.88837      4.86942        -0.000784     -0.004736     -0.000545
      1.88503      5.66246      4.77558         0.012031     -0.009707     -0.000261
      1.88482      9.43308      4.77539         0.010341      0.011145     -0.002047
      5.66060      1.88685      4.84458         0.001787     -0.001289      0.004556
      5.66065      5.66008      4.79268        -0.000543     -0.007330      0.003979
      5.66061      9.43502      4.79310         0.003233      0.007928     -0.000322
      9.34164      1.88558      4.86948        -0.000618      0.003921     -0.002903
      9.43660      5.66217      4.77517        -0.012053     -0.012291      0.001993
      9.43622      9.43307      4.77519        -0.011071      0.008476      0.003897
      0.00015      1.88707      0.14173        -0.000418     -0.000392     -0.004816
     -0.00126      5.71106      0.36827         0.000839      0.008765     -0.001455
      0.00159      9.38431      0.36835        -0.001187     -0.008496     -0.001317
      3.80893      1.88655      0.39355        -0.003515      0.001005      0.000731
      3.79823      5.66136      0.42452         0.000065     -0.003489     -0.001155
      3.79579      9.43360      0.42394         0.000402      0.001147     -0.000094
      7.51204      1.88745      0.39360         0.003479     -0.002312      0.000106
      7.52583      5.66157      0.42401        -0.000790     -0.001380     -0.001432
      7.52325      9.43412      0.42454         0.000311      0.002810     -0.000697
     -0.00455     -0.07174      1.90624         0.002278      0.005194      0.005979
      0.00393      3.84564      1.90597        -0.002609     -0.004225      0.004634
     -0.00013      7.54767      1.95241        -0.000343     -0.000066     -0.005702
      3.68659      0.01683      1.99486         0.000902     -0.002407      0.001258
      3.68815      3.75647      1.99492         0.001924      0.002184      0.000815
      3.78051      7.54779      1.98969         0.001105     -0.000429      0.001792
      7.63291      0.01756      1.99514        -0.001729     -0.004785     -0.000630
      7.63446      3.75709      1.99492        -0.001449      0.001737     -0.000063
      7.54103      7.54753      1.98959        -0.000944      0.000172      0.001805
     -0.00002      1.88698      4.65042         0.000059      0.000190      0.007790
      0.00037      5.64901      4.38433        -0.001223      0.000078      0.004071
     -0.00042      9.44630      4.38427         0.003052     -0.000276      0.005402
      3.79845      1.88691      4.37200         0.000318      0.000120      0.001395
      3.78322      5.67316      4.37624        -0.008236      0.002814     -0.000521
      3.78256      9.42191      4.37585        -0.010507     -0.003892      0.001797
      7.52284      1.88679      4.37203        -0.002225      0.000116      0.001466
      7.53902      5.67285      4.37576         0.008454      0.003514     -0.000536
      7.53821      9.42236      4.37613         0.007303     -0.003455     -0.000697
      1.86869      1.88565      2.79236        -0.001884      0.000540      0.000710
      1.89405      5.68005      2.81370         0.004768      0.000782      0.005030
      1.89302      9.41703      2.81345         0.004737     -0.001970      0.006724
      5.66063      1.88695      2.79668        -0.000510     -0.000097     -0.002506
      5.66097      5.61303      2.79972         0.001301     -0.000509      0.001065
      5.66037      9.48229      2.79963         0.000936     -0.000024      0.002241
      9.45257      1.88828      2.79235         0.001782     -0.000613      0.000457
      9.42842      5.67836      2.81340        -0.006059      0.002002      0.004464
      9.42730      9.41535      2.81368        -0.005134     -0.000987      0.003573
      1.93412     -0.00596      5.19101        -0.002070     -0.001359     -0.002279
      1.93518      3.78049      5.19018        -0.000088      0.000055     -0.002004
      1.89571      7.54802      5.20367        -0.006813      0.001326     -0.000670
      5.65970     -0.00175      5.21428        -0.002111     -0.005872      0.001289
      5.66140      3.77507      5.21431         0.000990      0.006661      0.001118
      5.66174      7.54716      5.20427        -0.000741      0.000947      0.002723
      9.38625     -0.00648      5.18996        -0.000864     -0.001289      0.000657
      9.38729      3.77992      5.19093         0.001058      0.000373     -0.002533
      9.42598      7.54742      5.20351         0.006319      0.000076     -0.000898
      1.89421      1.88757      6.77171        -0.001226      0.000124      0.007155
      1.88177      5.66103      6.77486         0.000500      0.007248     -0.002883
      1.88030      9.43478      6.77491        -0.000617     -0.004089     -0.002145
      5.66053      1.88664      6.77980        -0.000300      0.000201      0.007256
      5.66163      5.65962      6.77861         0.000155      0.006979     -0.001025
      5.66049      9.43488      6.77849        -0.000707     -0.004908     -0.000701
      9.42698      1.88649      6.77161         0.000372     -0.004098      0.009057
      9.44107      5.66066      6.77471         0.000012      0.002940     -0.001042
      9.43961      9.43432      6.77471        -0.001135     -0.002210     -0.001801
      1.88587     -0.05393      9.16262        -0.004252      0.001576      0.001525
      1.88944      3.82910      9.16213        -0.003473     -0.001578      0.000022
      1.90119      7.54669      9.15542        -0.002963      0.000750     -0.000484
      5.65878     -0.02553      9.17815         0.001545      0.004206      0.000311
      5.66215      3.79919      9.17809         0.003152     -0.003535      0.000249
      5.66153      7.54729      9.16206         0.001011      0.000277     -0.000137
      9.43182     -0.05495      9.16215         0.001742      0.001515      0.000081
      9.43520      3.82789      9.16242         0.001360     -0.001438      0.001201
      9.42075      7.54887      9.15534         0.000590     -0.000815      0.000546
     -0.00135      0.02632      7.55424        -0.002259     -0.002483     -0.001986
      0.00109      3.74766      7.55423        -0.001191      0.002743     -0.001587
      0.00023      7.54771      7.57214        -0.000003      0.000026      0.000287
      3.77172      0.01243      7.60557        -0.004951     -0.002546      0.000547
      3.77536      3.76084      7.60530        -0.004426      0.002331      0.003660
      3.77751      7.54768      7.59432        -0.001119      0.000452     -0.002907
      7.54578      0.01299      7.60544         0.005656     -0.002347      0.003979
      7.54923      3.76112      7.60546         0.006166      0.002386      0.000697
      7.54524      7.54724      7.59397        -0.000260      0.000257     -0.000779
 -----------------------------------------------------------------------------------
    total drift:                                0.032120     -0.002917     -0.239487


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02036495 eV

  energy  without entropy=    -1173.02036495  energy(sigma->0) =    -1173.02036495
 
 d Force = 0.2234775E-05[-0.125E-04, 0.170E-04]  d Energy = 0.1327135E-06 0.210E-05
 d Force =-0.1844862E+00[-0.185E+00,-0.184E+00]  d Ewald  =-0.1844876E+00 0.132E-05


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


    POTLOK:  cpu time    2.7364: real time    2.7702


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




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


    WAVPRE:  cpu time    0.0372: real time    0.0619
    FEWALD:  cpu time    0.0042: real time    0.0044

 real space projection operators:
  total allocation   :      26256.83 KBytes
  max/ min on nodes  :       2196.28       2175.48

    ORTHCH:  cpu time    0.3519: real time    0.3527
     LOOP+:  cpu time  314.8178: real time  319.7102


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


    POTLOK:  cpu time    0.3240: real time    0.3274
    SETDIJ:  cpu time    2.4516: real time    2.4573
     EDDAV:  cpu time   60.3489: real time   61.1252
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1211: real time    0.1211
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time   63.2504: real time   64.0357

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.2553739E-04  (-0.1384080E-03)
 number of electron     851.9999763 magnetization       3.9999991
 augmentation part      163.9568445 magnetization       0.8748522

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.86003458
  -Hartree energ DENC   =    -26139.64633314
  -exchange      EXHF   =      2657.73540927
  -V(xc)+E(xc)   XCENC  =      3212.54061632
  PAW double counting   =    103456.23522174  -102504.15481577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68751985
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02033314 eV

  energy without entropy =    -1173.02033314  energy(sigma->0) =    -1173.02033314
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3198
    SETDIJ:  cpu time    2.4481: real time    2.4487
     EDDAV:  cpu time   57.6647: real time   59.3294
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1169: real time    0.1211
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   60.5514: real time   62.2211

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.2882758E-04  (-0.1330572E-04)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9568946 magnetization       0.8748585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.86003458
  -Hartree energ DENC   =    -26139.64582863
  -exchange      EXHF   =      2657.73521090
  -V(xc)+E(xc)   XCENC  =      3212.54058227
  PAW double counting   =    103456.25194983  -102504.17115642
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68820822
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02036196 eV

  energy without entropy =    -1173.02036196  energy(sigma->0) =    -1173.02036196
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     40(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3235: real time    0.3267
    SETDIJ:  cpu time    2.4606: real time    2.4698
     EDDAV:  cpu time   56.3976: real time   57.0419
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   59.1825: real time   59.8393

 eigenvalue-minimisations  :  1464
 total energy-change (2. order) :-0.2135290E-05  (-0.1015495E-05)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9568946 magnetization       0.8748585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.86003458
  -Hartree energ DENC   =    -26139.64439690
  -exchange      EXHF   =      2657.73499451
  -V(xc)+E(xc)   XCENC  =      3212.54055902
  PAW double counting   =    103456.23132363  -102504.15032208
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68961059
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02036410 eV

  energy without entropy =    -1173.02036410  energy(sigma->0) =    -1173.02036410
  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 -72.2285       2 -72.2290       3 -72.4448       4 -72.5266       5 -72.5272
       6 -72.4449       7 -72.5279       8 -72.5273       9 -72.0753      10 -72.0757
      11 -72.2692      12 -72.5175      13 -72.5177      14 -72.5197      15 -72.5186
      16 -72.5185      17 -72.5205      18 -72.4979      19 -72.4969      20 -72.5067
      21 -72.5145      22 -72.5147      23 -72.5029      24 -72.4983      25 -72.4980
      26 -72.5063      27 -72.5504      28 -72.5088      29 -72.5104      30 -72.5515
      31 -72.5171      32 -72.5173      33 -72.5499      34 -72.5094      35 -72.5088
      36 -65.0307      37 -64.1873      38 -64.1868      39 -64.2518      40 -64.2046
      41 -64.2084      42 -64.2527      43 -64.2097      44 -64.2052      45 -63.8983
      46 -63.8973      47 -63.7976      48 -64.2601      49 -64.2589      50 -64.2181
      51 -64.2600      52 -64.2600      53 -64.2201      54 -65.2012      55 -64.1535
      56 -64.1538      57 -64.3553      58 -64.1810      59 -64.1831      60 -64.3548
      61 -64.1823      62 -64.1811      63 -65.0991      64 -64.1912      65 -64.1926
      66 -64.3558      67 -64.1885      68 -64.1873      69 -65.0990      70 -64.1929
      71 -64.1927      72 -64.1798      73 -64.1798      74 -64.1713      75 -64.1998
      76 -64.2002      77 -64.1840      78 -64.1799      79 -64.1795      80 -64.1707
      81 -64.3748      82 -64.2327      83 -64.2363      84 -64.2644      85 -64.2312
      86 -64.2297      87 -64.3747      88 -64.2353      89 -64.2344      90 -64.1692
      91 -64.1620      92 -64.1594      93 -64.1510      94 -64.1519      95 -64.1732
      96 -64.1613      97 -64.1677      98 -64.1595      99 -64.1078     100 -64.1065
     101 -64.1424     102 -64.1772     103 -64.1772     104 -64.1692     105 -64.1783
     106 -64.1803     107 -64.1754
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3967513026

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5225      1.00000
      2     -58.5072      1.00000
      3     -58.5029      1.00000
      4     -58.5018      1.00000
      5     -58.5013      1.00000
      6     -58.4989      1.00000
      7     -58.4932      1.00000
      8     -58.4895      1.00000
      9     -58.4860      1.00000
     10     -58.4834      1.00000
     11     -58.4822      1.00000
     12     -58.4804      1.00000
     13     -58.4781      1.00000
     14     -58.4772      1.00000
     15     -58.4768      1.00000
     16     -58.4767      1.00000
     17     -58.4737      1.00000
     18     -58.4694      1.00000
     19     -58.4689      1.00000
     20     -58.4653      1.00000
     21     -58.4625      1.00000
     22     -58.4598      1.00000
     23     -58.4574      1.00000
     24     -58.4540      1.00000
     25     -58.4523      1.00000
     26     -58.4514      1.00000
     27     -58.4495      1.00000
     28     -58.4492      1.00000
     29     -58.4006      1.00000
     30     -58.3995      1.00000
     31     -58.2530      1.00000
     32     -58.2071      1.00000
     33     -58.2055      1.00000
     34     -58.0595      1.00000
     35     -58.0588      1.00000
     36     -33.3302      1.00000
     37     -33.3238      1.00000
     38     -33.3237      1.00000
     39     -33.3185      1.00000
     40     -33.3126      1.00000
     41     -33.3062      1.00000
     42     -33.2887      1.00000
     43     -33.2885      1.00000
     44     -33.2846      1.00000
     45     -33.2641      1.00000
     46     -33.2598      1.00000
     47     -33.2567      1.00000
     48     -33.2531      1.00000
     49     -33.2413      1.00000
     50     -33.2410      1.00000
     51     -33.2395      1.00000
     52     -33.2329      1.00000
     53     -33.2273      1.00000
     54     -33.2119      1.00000
     55     -33.2099      1.00000
     56     -33.2077      1.00000
     57     -33.1961      1.00000
     58     -33.1922      1.00000
     59     -33.1907      1.00000
     60     -33.1792      1.00000
     61     -33.1782      1.00000
     62     -33.1715      1.00000
     63     -33.1451      1.00000
     64     -33.1410      1.00000
     65     -33.1348      1.00000
     66     -33.1312      1.00000
     67     -33.1305      1.00000
     68     -33.1252      1.00000
     69     -33.1185      1.00000
     70     -33.1184      1.00000
     71     -33.1132      1.00000
     72     -33.1086      1.00000
     73     -33.1074      1.00000
     74     -33.1042      1.00000
     75     -33.1035      1.00000
     76     -33.1027      1.00000
     77     -33.1007      1.00000
     78     -33.0940      1.00000
     79     -33.0920      1.00000
     80     -33.0899      1.00000
     81     -33.0895      1.00000
     82     -33.0867      1.00000
     83     -33.0840      1.00000
     84     -33.0807      1.00000
     85     -33.0799      1.00000
     86     -33.0720      1.00000
     87     -33.0711      1.00000
     88     -33.0695      1.00000
     89     -33.0524      1.00000
     90     -33.0491      1.00000
     91     -33.0464      1.00000
     92     -33.0429      1.00000
     93     -33.0401      1.00000
     94     -33.0395      1.00000
     95     -33.0367      1.00000
     96     -33.0281      1.00000
     97     -33.0197      1.00000
     98     -33.0187      1.00000
     99     -33.0133      1.00000
    100     -33.0031      1.00000
    101     -33.0013      1.00000
    102     -32.9999      1.00000
    103     -32.9918      1.00000
    104     -32.9863      1.00000
    105     -32.9860      1.00000
    106     -32.9794      1.00000
    107     -32.9765      1.00000
    108     -32.9748      1.00000
    109     -32.9726      1.00000
    110     -32.9714      1.00000
    111     -32.9704      1.00000
    112     -32.9641      1.00000
    113     -32.9602      1.00000
    114     -32.9520      1.00000
    115     -32.9516      1.00000
    116     -32.9515      1.00000
    117     -32.9509      1.00000
    118     -32.9479      1.00000
    119     -32.9376      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9250      1.00000
    123     -32.9194      1.00000
    124     -32.9135      1.00000
    125     -32.9119      1.00000
    126     -32.9031      1.00000
    127     -32.8997      1.00000
    128     -32.8963      1.00000
    129     -32.8920      1.00000
    130     -32.8342      1.00000
    131     -32.8127      1.00000
    132     -32.8017      1.00000
    133     -32.7514      1.00000
    134     -32.7434      1.00000
    135     -32.6921      1.00000
    136     -32.6830      1.00000
    137     -32.6317      1.00000
    138     -32.6295      1.00000
    139     -32.6283      1.00000
    140     -32.6180      1.00000
    141     -17.4125      1.00000
    142     -17.1332      1.00000
    143     -17.0684      1.00000
    144     -17.0113      1.00000
    145     -16.8805      1.00000
    146     -16.8133      1.00000
    147     -16.7547      1.00000
    148     -16.7516      1.00000
    149     -16.6748      1.00000
    150     -16.6181      1.00000
    151     -16.6166      1.00000
    152     -16.5811      1.00000
    153     -16.5521      1.00000
    154     -16.4051      1.00000
    155     -16.3210      1.00000
    156     -16.3208      1.00000
    157     -16.2597      1.00000
    158     -16.2574      1.00000
    159     -16.1056      1.00000
    160     -16.0896      1.00000
    161     -16.0366      1.00000
    162     -16.0143      1.00000
    163     -16.0072      1.00000
    164     -15.9958      1.00000
    165     -15.9860      1.00000
    166     -15.9839      1.00000
    167     -15.9777      1.00000
    168     -15.9647      1.00000
    169     -15.9543      1.00000
    170     -15.9412      1.00000
    171     -15.9273      1.00000
    172     -15.9132      1.00000
    173     -15.9117      1.00000
    174     -15.9034      1.00000
    175     -15.8954      1.00000
    176     -15.8933      1.00000
    177     -15.8868      1.00000
    178     -15.8654      1.00000
    179     -15.8554      1.00000
    180     -15.8372      1.00000
    181     -15.8115      1.00000
    182     -15.7623      1.00000
    183     -15.7551      1.00000
    184     -15.7287      1.00000
    185     -15.6951      1.00000
    186     -15.6937      1.00000
    187     -15.6825      1.00000
    188     -15.6665      1.00000
    189     -15.6405      1.00000
    190     -15.6328      1.00000
    191     -15.6312      1.00000
    192     -15.6044      1.00000
    193     -15.5968      1.00000
    194     -15.5942      1.00000
    195     -15.5705      1.00000
    196     -15.5697      1.00000
    197     -15.5520      1.00000
    198     -15.5509      1.00000
    199     -15.5478      1.00000
    200     -15.5393      1.00000
    201     -15.5263      1.00000
    202     -15.5047      1.00000
    203     -15.4967      1.00000
    204     -15.4931      1.00000
    205     -15.4877      1.00000
    206     -15.4335      1.00000
    207     -15.4123      1.00000
    208     -15.4033      1.00000
    209     -15.3906      1.00000
    210     -15.3823      1.00000
    211     -15.1459      1.00000
    212     -15.0442      1.00000
    213      -3.0785      1.00000
    214      -3.0638      1.00000
    215      -3.0491      1.00000
    216      -3.0362      1.00000
    217      -3.0271      1.00000
    218      -3.0184      1.00000
    219      -2.9963      1.00000
    220      -2.9955      1.00000
    221      -2.9821      1.00000
    222      -2.9680      1.00000
    223      -2.9597      1.00000
    224      -2.9511      1.00000
    225      -2.9433      1.00000
    226      -2.9313      1.00000
    227      -2.9285      1.00000
    228      -2.9213      1.00000
    229      -2.8805      1.00000
    230      -2.8560      1.00000
    231      -2.8396      1.00000
    232      -2.8333      1.00000
    233      -2.7340      1.00000
    234      -2.7127      1.00000
    235      -2.6401      1.00000
    236      -2.6050      1.00000
    237      -2.5368      1.00000
    238      -2.4907      1.00000
    239      -2.4452      1.00000
    240      -2.4048      1.00000
    241      -2.3675      1.00000
    242      -2.3026      1.00000
    243      -2.2634      1.00000
    244      -2.2537      1.00000
    245      -2.2062      1.00000
    246      -2.1000      1.00000
    247      -2.0765      1.00000
    248      -2.0531      1.00000
    249      -2.0339      1.00000
    250      -2.0298      1.00000
    251      -1.9951      1.00000
    252      -1.9684      1.00000
    253      -1.9596      1.00000
    254      -1.9495      1.00000
    255      -1.9457      1.00000
    256      -1.9337      1.00000
    257      -1.9318      1.00000
    258      -1.9222      1.00000
    259      -1.9111      1.00000
    260      -1.9075      1.00000
    261      -1.8920      1.00000
    262      -1.8838      1.00000
    263      -1.8796      1.00000
    264      -1.8733      1.00000
    265      -1.8463      1.00000
    266      -1.8327      1.00000
    267      -1.8106      1.00000
    268      -1.8104      1.00000
    269      -1.8076      1.00000
    270      -1.7569      1.00000
    271      -1.7296      1.00000
    272      -1.6836      1.00000
    273      -1.6610      1.00000
    274      -1.6602      1.00000
    275      -1.6184      1.00000
    276      -1.5266      1.00000
    277      -1.5186      1.00000
    278      -1.4869      1.00000
    279      -1.4814      1.00000
    280      -1.4688      1.00000
    281      -1.4669      1.00000
    282      -1.4257      1.00000
    283      -1.4159      1.00000
    284      -1.3997      1.00000
    285      -1.3618      1.00000
    286      -1.3574      1.00000
    287      -1.3180      1.00000
    288      -1.3126      1.00000
    289      -1.2971      1.00000
    290      -1.2826      1.00000
    291      -1.2807      1.00000
    292      -1.2563      1.00000
    293      -1.2355      1.00000
    294      -1.2204      1.00000
    295      -1.2162      1.00000
    296      -1.2151      1.00000
    297      -1.1955      1.00000
    298      -1.1731      1.00000
    299      -1.1725      1.00000
    300      -1.1539      1.00000
    301      -1.1428      1.00000
    302      -1.1311      1.00000
    303      -1.1280      1.00000
    304      -1.1233      1.00000
    305      -1.1196      1.00000
    306      -1.0950      1.00000
    307      -1.0944      1.00000
    308      -1.0909      1.00000
    309      -1.0868      1.00000
    310      -1.0552      1.00000
    311      -1.0539      1.00000
    312      -1.0469      1.00000
    313      -1.0322      1.00000
    314      -1.0309      1.00000
    315      -1.0065      1.00000
    316      -1.0049      1.00000
    317      -0.9986      1.00000
    318      -0.9623      1.00000
    319      -0.9310      1.00000
    320      -0.8641      1.00000
    321      -0.8377      1.00000
    322      -0.8300      1.00000
    323      -0.8291      1.00000
    324      -0.7409      1.00000
    325      -0.7266      1.00000
    326      -0.7248      1.00000
    327      -0.5164      1.00000
    328      -0.5057      1.00000
    329      -0.4841      1.00000
    330      -0.3897      1.00000
    331      -0.2984      1.00000
    332      -0.2525      1.00000
    333      -0.2483      1.00000
    334      -0.2299      1.00000
    335      -0.1852      1.00000
    336      -0.1725      1.00000
    337      -0.1475      1.00000
    338      -0.1463      1.00000
    339      -0.1322      1.00000
    340      -0.1321      1.00000
    341      -0.1301      1.00000
    342      -0.1244      1.00000
    343      -0.1235      1.00000
    344      -0.1080      1.00000
    345      -0.0997      1.00000
    346      -0.0321      1.00000
    347      -0.0021      1.00000
    348       0.0035      1.00000
    349       0.0432      1.00000
    350       0.1115      1.00000
    351       0.2093      1.00000
    352       0.3075      1.00000
    353       0.3286      1.00000
    354       0.3685      1.00000
    355       0.3761      1.00000
    356       0.3884      1.00000
    357       0.4125      1.00000
    358       0.4166      1.00000
    359       0.4501      1.00000
    360       0.4532      1.00000
    361       0.4534      1.00000
    362       0.4649      1.00000
    363       0.4854      1.00000
    364       0.5116      1.00000
    365       0.5306      1.00000
    366       0.5373      1.00000
    367       0.5471      1.00000
    368       0.5667      1.00000
    369       0.6037      1.00000
    370       0.6420      1.00000
    371       0.6514      1.00000
    372       0.6822      1.00000
    373       0.6948      1.00000
    374       0.7426      1.00000
    375       0.7484      1.00000
    376       0.7851      1.00000
    377       0.8620      1.00000
    378       0.8646      1.00000
    379       0.9683      1.00000
    380       1.0115      1.00000
    381       1.0698      1.00000
    382       1.0886      1.00000
    383       1.0947      1.00000
    384       1.1092      1.00000
    385       1.1531      1.00000
    386       1.1729      1.00000
    387       1.1781      1.00000
    388       1.2169      1.00000
    389       1.2412      1.00000
    390       1.2526      1.00000
    391       1.2578      1.00000
    392       1.2602      1.00000
    393       1.2686      1.00000
    394       1.2787      1.00000
    395       1.2838      1.00000
    396       1.3048      1.00000
    397       1.3069      1.00000
    398       1.3252      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3743      1.00000
    402       1.3787      1.00000
    403       1.4068      1.00000
    404       1.4181      1.00000
    405       1.4249      1.00000
    406       1.4436      1.00000
    407       1.4544      1.00000
    408       1.4545      1.00000
    409       1.5012      1.00000
    410       1.5238      1.00000
    411       1.5634      1.00000
    412       1.6367      1.00000
    413       1.6549      1.00000
    414       1.6716      1.00000
    415       1.7559      1.00000
    416       1.8392      1.00000
    417       1.8637      1.00000
    418       1.8680      1.00000
    419       1.8929      1.00000
    420       1.9083      1.00000
    421       1.9148      1.00000
    422       1.9449      1.00000
    423       2.0024      1.00000
    424       2.0102      1.00000
    425       2.0271      1.00000
    426       2.0304      1.00000
    427       2.0383      1.00000
    428       2.0480      1.00000
    429       5.9133      0.00000
    430       6.2811      0.00000
    431       6.3523      0.00000
    432       6.7148      0.00000
    433       6.8149      0.00000
    434       6.8415      0.00000
    435       6.8450      0.00000
    436       6.8898      0.00000
    437       6.9076      0.00000
    438       6.9117      0.00000
    439       6.9137      0.00000
    440       6.9260      0.00000
    441       7.0021      0.00000
    442       7.0052      0.00000
    443       7.0299      0.00000
    444       7.0355      0.00000
    445       7.0370      0.00000
    446       7.0477      0.00000
    447       7.0728      0.00000
    448       7.0903      0.00000
    449       7.1109      0.00000
    450       7.1193      0.00000
    451       7.1220      0.00000
    452       7.1299      0.00000
    453       7.1444      0.00000
    454       7.1579      0.00000
    455       7.1921      0.00000
    456       7.2057      0.00000
    457       7.2080      0.00000
    458       7.2171      0.00000
    459       7.2192      0.00000
    460       7.2579      0.00000
    461       7.2618      0.00000
    462       7.2723      0.00000
    463       7.2929      0.00000
    464       7.3205      0.00000
    465       7.3382      0.00000
    466       7.3424      0.00000
    467       7.3496      0.00000
    468       7.3824      0.00000
    469       7.3873      0.00000
    470       7.4302      0.00000
    471       7.4396      0.00000
    472       7.4400      0.00000
    473       7.4568      0.00000
    474       7.4569      0.00000
    475       7.4614      0.00000
    476       7.4653      0.00000
    477       7.4698      0.00000
    478       7.4807      0.00000
    479       7.4925      0.00000
    480       7.4960      0.00000
    481       7.5174      0.00000
    482       7.5289      0.00000
    483       7.5313      0.00000
    484       7.5377      0.00000
    485       7.5464      0.00000
    486       7.5707      0.00000
    487       7.6183      0.00000
    488       7.6272      0.00000
    489       7.6683      0.00000
    490       7.6787      0.00000
    491       7.7139      0.00000
    492       7.7261      0.00000
    493       7.7654      0.00000
    494       7.7660      0.00000
    495       7.7865      0.00000
    496       7.8054      0.00000
    497       7.8380      0.00000
    498       7.8650      0.00000
    499       7.8754      0.00000
    500       7.9044      0.00000
    501       7.9090      0.00000
    502       7.9457      0.00000
    503       7.9663      0.00000
    504       7.9826      0.00000
    505       7.9863      0.00000
    506       8.0398      0.00000
    507       8.0578      0.00000
    508       8.1544      0.00000
    509       8.1826      0.00000
    510       8.1854      0.00000
    511       8.2422      0.00000
    512       8.2569      0.00000
    513       8.3105      0.00000
    514       8.3475      0.00000
    515       8.3558      0.00000
    516       8.3628      0.00000
    517       8.3934      0.00000
    518       8.3952      0.00000
    519       8.4008      0.00000
    520       8.4080      0.00000
    521       8.4188      0.00000
    522       8.4348      0.00000
    523       8.4699      0.00000
    524       8.4890      0.00000
    525       8.4958      0.00000
    526       8.5255      0.00000
    527       8.5397      0.00000
    528       8.6125      0.00000
    529       8.6373      0.00000
    530       8.6402      0.00000
    531       8.6858      0.00000
    532       8.7360      0.00000
    533       8.7704      0.00000
    534       8.7740      0.00000
    535       8.8400      0.00000
    536       8.9151      0.00000
    537       9.0741      0.00000
    538       9.0849      0.00000
    539       9.1001      0.00000
    540       9.1365      0.00000
    541       9.1404      0.00000
    542       9.2092      0.00000
    543       9.2103      0.00000
    544       9.2530      0.00000
    545       9.2561      0.00000
    546       9.5861      0.00000
    547       9.6388      0.00000
    548       9.6872      0.00000
    549       9.7402      0.00000
    550       9.7434      0.00000
    551       9.7603      0.00000
    552       9.7700      0.00000
    553       9.8000      0.00000
    554       9.8228      0.00000
    555       9.8408      0.00000
    556       9.8413      0.00000
    557       9.8555      0.00000
    558       9.8905      0.00000
    559       9.9442      0.00000
    560       9.9880      0.00000
    561       9.9896      0.00000
    562      10.0312      0.00000
    563      10.0357      0.00000
    564      10.0499      0.00000
    565      10.0606      0.00000
    566      10.0813      0.00000
    567      10.1061      0.00000
    568      10.1486      0.00000
 Fermi energy:         2.3967513026

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5513      1.00000
      2     -58.5506      1.00000
      3     -58.5251      1.00000
      4     -58.5080      1.00000
      5     -58.5025      1.00000
      6     -58.5016      1.00000
      7     -58.4947      1.00000
      8     -58.4911      1.00000
      9     -58.4872      1.00000
     10     -58.4848      1.00000
     11     -58.4846      1.00000
     12     -58.4812      1.00000
     13     -58.4791      1.00000
     14     -58.4784      1.00000
     15     -58.4784      1.00000
     16     -58.4783      1.00000
     17     -58.4749      1.00000
     18     -58.4709      1.00000
     19     -58.4707      1.00000
     20     -58.4672      1.00000
     21     -58.4636      1.00000
     22     -58.4619      1.00000
     23     -58.4600      1.00000
     24     -58.4562      1.00000
     25     -58.4545      1.00000
     26     -58.4538      1.00000
     27     -58.4521      1.00000
     28     -58.4511      1.00000
     29     -58.4405      1.00000
     30     -58.4403      1.00000
     31     -58.2545      1.00000
     32     -58.2049      1.00000
     33     -58.2035      1.00000
     34     -58.0905      1.00000
     35     -58.0900      1.00000
     36     -33.3401      1.00000
     37     -33.3327      1.00000
     38     -33.3263      1.00000
     39     -33.3261      1.00000
     40     -33.3179      1.00000
     41     -33.3159      1.00000
     42     -33.3119      1.00000
     43     -33.2929      1.00000
     44     -33.2880      1.00000
     45     -33.2683      1.00000
     46     -33.2667      1.00000
     47     -33.2642      1.00000
     48     -33.2626      1.00000
     49     -33.2486      1.00000
     50     -33.2477      1.00000
     51     -33.2435      1.00000
     52     -33.2399      1.00000
     53     -33.2395      1.00000
     54     -33.2195      1.00000
     55     -33.2193      1.00000
     56     -33.2100      1.00000
     57     -33.2038      1.00000
     58     -33.2011      1.00000
     59     -33.1976      1.00000
     60     -33.1878      1.00000
     61     -33.1823      1.00000
     62     -33.1780      1.00000
     63     -33.1659      1.00000
     64     -33.1457      1.00000
     65     -33.1418      1.00000
     66     -33.1385      1.00000
     67     -33.1375      1.00000
     68     -33.1327      1.00000
     69     -33.1308      1.00000
     70     -33.1260      1.00000
     71     -33.1189      1.00000
     72     -33.1166      1.00000
     73     -33.1121      1.00000
     74     -33.1099      1.00000
     75     -33.1097      1.00000
     76     -33.1086      1.00000
     77     -33.1071      1.00000
     78     -33.1048      1.00000
     79     -33.0973      1.00000
     80     -33.0967      1.00000
     81     -33.0957      1.00000
     82     -33.0934      1.00000
     83     -33.0929      1.00000
     84     -33.0916      1.00000
     85     -33.0880      1.00000
     86     -33.0846      1.00000
     87     -33.0801      1.00000
     88     -33.0785      1.00000
     89     -33.0590      1.00000
     90     -33.0554      1.00000
     91     -33.0529      1.00000
     92     -33.0500      1.00000
     93     -33.0490      1.00000
     94     -33.0422      1.00000
     95     -33.0417      1.00000
     96     -33.0374      1.00000
     97     -33.0362      1.00000
     98     -33.0277      1.00000
     99     -33.0254      1.00000
    100     -33.0193      1.00000
    101     -33.0071      1.00000
    102     -33.0069      1.00000
    103     -32.9965      1.00000
    104     -32.9949      1.00000
    105     -32.9916      1.00000
    106     -32.9912      1.00000
    107     -32.9879      1.00000
    108     -32.9814      1.00000
    109     -32.9809      1.00000
    110     -32.9776      1.00000
    111     -32.9761      1.00000
    112     -32.9700      1.00000
    113     -32.9649      1.00000
    114     -32.9629      1.00000
    115     -32.9592      1.00000
    116     -32.9580      1.00000
    117     -32.9569      1.00000
    118     -32.9568      1.00000
    119     -32.9473      1.00000
    120     -32.9413      1.00000
    121     -32.9366      1.00000
    122     -32.9296      1.00000
    123     -32.9199      1.00000
    124     -32.9164      1.00000
    125     -32.9162      1.00000
    126     -32.9135      1.00000
    127     -32.9060      1.00000
    128     -32.9057      1.00000
    129     -32.8997      1.00000
    130     -32.8345      1.00000
    131     -32.8118      1.00000
    132     -32.8017      1.00000
    133     -32.7660      1.00000
    134     -32.7566      1.00000
    135     -32.7175      1.00000
    136     -32.7006      1.00000
    137     -32.6560      1.00000
    138     -32.6537      1.00000
    139     -32.6436      1.00000
    140     -32.6331      1.00000
    141     -17.2056      1.00000
    142     -16.8383      1.00000
    143     -16.8258      1.00000
    144     -16.8031      1.00000
    145     -16.7478      1.00000
    146     -16.6184      1.00000
    147     -16.5899      1.00000
    148     -16.5856      1.00000
    149     -16.5447      1.00000
    150     -16.5259      1.00000
    151     -16.4546      1.00000
    152     -16.3056      1.00000
    153     -16.3051      1.00000
    154     -16.2471      1.00000
    155     -16.1765      1.00000
    156     -16.0956      1.00000
    157     -16.0080      1.00000
    158     -16.0015      1.00000
    159     -15.9952      1.00000
    160     -15.9760      1.00000
    161     -15.9746      1.00000
    162     -15.9628      1.00000
    163     -15.9598      1.00000
    164     -15.9578      1.00000
    165     -15.9444      1.00000
    166     -15.9295      1.00000
    167     -15.9253      1.00000
    168     -15.9189      1.00000
    169     -15.9053      1.00000
    170     -15.9044      1.00000
    171     -15.8962      1.00000
    172     -15.8888      1.00000
    173     -15.8834      1.00000
    174     -15.8765      1.00000
    175     -15.8637      1.00000
    176     -15.8221      1.00000
    177     -15.8077      1.00000
    178     -15.7456      1.00000
    179     -15.7400      1.00000
    180     -15.7131      1.00000
    181     -15.6939      1.00000
    182     -15.6847      1.00000
    183     -15.6724      1.00000
    184     -15.6600      1.00000
    185     -15.6270      1.00000
    186     -15.6249      1.00000
    187     -15.6043      1.00000
    188     -15.5959      1.00000
    189     -15.5925      1.00000
    190     -15.5784      1.00000
    191     -15.5596      1.00000
    192     -15.5565      1.00000
    193     -15.5511      1.00000
    194     -15.5416      1.00000
    195     -15.5365      1.00000
    196     -15.5229      1.00000
    197     -15.5122      1.00000
    198     -15.4940      1.00000
    199     -15.4903      1.00000
    200     -15.4738      1.00000
    201     -15.4688      1.00000
    202     -15.4222      1.00000
    203     -15.4109      1.00000
    204     -15.3852      1.00000
    205     -15.3749      1.00000
    206     -15.3737      1.00000
    207     -15.0331      1.00000
    208     -15.0178      1.00000
    209     -14.8170      1.00000
    210     -14.6249      1.00000
    211     -14.6144      1.00000
    212     -14.4924      1.00000
    213      -3.0524      1.00000
    214      -3.0444      1.00000
    215      -3.0298      1.00000
    216      -3.0227      1.00000
    217      -3.0215      1.00000
    218      -3.0093      1.00000
    219      -2.9839      1.00000
    220      -2.9767      1.00000
    221      -2.9741      1.00000
    222      -2.9498      1.00000
    223      -2.9479      1.00000
    224      -2.9351      1.00000
    225      -2.9195      1.00000
    226      -2.9141      1.00000
    227      -2.8876      1.00000
    228      -2.8652      1.00000
    229      -2.8363      1.00000
    230      -2.8217      1.00000
    231      -2.8074      1.00000
    232      -2.7111      1.00000
    233      -2.7063      1.00000
    234      -2.5717      1.00000
    235      -2.5500      1.00000
    236      -2.4329      1.00000
    237      -2.3856      1.00000
    238      -2.3842      1.00000
    239      -2.3834      1.00000
    240      -2.3780      1.00000
    241      -2.2847      1.00000
    242      -2.2263      1.00000
    243      -2.2262      1.00000
    244      -2.2217      1.00000
    245      -2.0884      1.00000
    246      -2.0300      1.00000
    247      -1.9878      1.00000
    248      -1.9535      1.00000
    249      -1.9470      1.00000
    250      -1.9467      1.00000
    251      -1.9387      1.00000
    252      -1.9259      1.00000
    253      -1.9238      1.00000
    254      -1.9187      1.00000
    255      -1.9100      1.00000
    256      -1.9061      1.00000
    257      -1.9017      1.00000
    258      -1.8802      1.00000
    259      -1.8796      1.00000
    260      -1.8435      1.00000
    261      -1.8165      1.00000
    262      -1.8153      1.00000
    263      -1.8141      1.00000
    264      -1.7981      1.00000
    265      -1.7683      1.00000
    266      -1.7581      1.00000
    267      -1.7334      1.00000
    268      -1.6898      1.00000
    269      -1.6584      1.00000
    270      -1.6528      1.00000
    271      -1.6345      1.00000
    272      -1.6312      1.00000
    273      -1.6229      1.00000
    274      -1.5044      1.00000
    275      -1.4551      1.00000
    276      -1.4351      1.00000
    277      -1.4064      1.00000
    278      -1.3784      1.00000
    279      -1.3703      1.00000
    280      -1.3515      1.00000
    281      -1.3318      1.00000
    282      -1.3171      1.00000
    283      -1.2871      1.00000
    284      -1.2860      1.00000
    285      -1.2736      1.00000
    286      -1.2687      1.00000
    287      -1.2553      1.00000
    288      -1.2452      1.00000
    289      -1.2304      1.00000
    290      -1.2223      1.00000
    291      -1.2195      1.00000
    292      -1.2147      1.00000
    293      -1.1939      1.00000
    294      -1.1804      1.00000
    295      -1.1657      1.00000
    296      -1.1439      1.00000
    297      -1.1431      1.00000
    298      -1.1372      1.00000
    299      -1.1212      1.00000
    300      -1.1184      1.00000
    301      -1.0854      1.00000
    302      -1.0794      1.00000
    303      -1.0786      1.00000
    304      -1.0695      1.00000
    305      -1.0425      1.00000
    306      -1.0382      1.00000
    307      -1.0367      1.00000
    308      -1.0280      1.00000
    309      -1.0135      1.00000
    310      -1.0071      1.00000
    311      -0.9952      1.00000
    312      -0.9881      1.00000
    313      -0.9308      1.00000
    314      -0.9118      1.00000
    315      -0.9109      1.00000
    316      -0.8848      1.00000
    317      -0.8673      1.00000
    318      -0.8225      1.00000
    319      -0.8213      1.00000
    320      -0.7622      1.00000
    321      -0.7370      1.00000
    322      -0.6909      1.00000
    323      -0.5871      1.00000
    324      -0.5732      1.00000
    325      -0.5603      1.00000
    326      -0.3511      1.00000
    327      -0.2715      1.00000
    328      -0.2460      1.00000
    329      -0.2404      1.00000
    330      -0.2181      1.00000
    331      -0.2098      1.00000
    332      -0.1807      1.00000
    333      -0.1664      1.00000
    334      -0.1366      1.00000
    335      -0.1296      1.00000
    336      -0.1270      1.00000
    337      -0.1226      1.00000
    338      -0.1210      1.00000
    339      -0.1159      1.00000
    340      -0.0974      1.00000
    341      -0.0357      1.00000
    342      -0.0151      1.00000
    343       0.0177      1.00000
    344       0.0410      1.00000
    345       0.0935      1.00000
    346       0.1584      1.00000
    347       0.2067      1.00000
    348       0.3374      1.00000
    349       0.3809      1.00000
    350       0.3980      1.00000
    351       0.4263      1.00000
    352       0.4467      1.00000
    353       0.4486      1.00000
    354       0.4513      1.00000
    355       0.4519      1.00000
    356       0.4686      1.00000
    357       0.4877      1.00000
    358       0.4923      1.00000
    359       0.5378      1.00000
    360       0.5460      1.00000
    361       0.5559      1.00000
    362       0.5713      1.00000
    363       0.5893      1.00000
    364       0.6196      1.00000
    365       0.6688      1.00000
    366       0.6972      1.00000
    367       0.7151      1.00000
    368       0.7177      1.00000
    369       0.7895      1.00000
    370       0.7951      1.00000
    371       0.7973      1.00000
    372       0.8670      1.00000
    373       0.8717      1.00000
    374       0.9295      1.00000
    375       0.9700      1.00000
    376       1.0777      1.00000
    377       1.1002      1.00000
    378       1.1390      1.00000
    379       1.1682      1.00000
    380       1.1739      1.00000
    381       1.1762      1.00000
    382       1.2007      1.00000
    383       1.2363      1.00000
    384       1.2609      1.00000
    385       1.2622      1.00000
    386       1.2641      1.00000
    387       1.2714      1.00000
    388       1.2840      1.00000
    389       1.3000      1.00000
    390       1.3216      1.00000
    391       1.3241      1.00000
    392       1.3293      1.00000
    393       1.3307      1.00000
    394       1.3590      1.00000
    395       1.3773      1.00000
    396       1.3810      1.00000
    397       1.3907      1.00000
    398       1.4151      1.00000
    399       1.4534      1.00000
    400       1.4721      1.00000
    401       1.4766      1.00000
    402       1.5091      1.00000
    403       1.5458      1.00000
    404       1.5517      1.00000
    405       1.5823      1.00000
    406       1.5976      1.00000
    407       1.6271      1.00000
    408       1.6925      1.00000
    409       1.7016      1.00000
    410       1.7244      1.00000
    411       1.7764      1.00000
    412       1.8532      1.00000
    413       1.8651      1.00000
    414       1.9082      1.00000
    415       1.9122      1.00000
    416       1.9225      1.00000
    417       1.9999      1.00000
    418       2.0059      1.00000
    419       2.0135      1.00000
    420       2.0473      1.00000
    421       2.0935      1.00000
    422       2.0989      1.00000
    423       2.1207      1.00000
    424       2.1454      1.00000
    425       4.6857      0.00000
    426       4.7185      0.00000
    427       4.7557      0.00000
    428       4.7850      0.00000
    429       5.9121      0.00000
    430       6.2693      0.00000
    431       6.3736      0.00000
    432       6.7139      0.00000
    433       6.8094      0.00000
    434       6.8367      0.00000
    435       6.8512      0.00000
    436       6.8860      0.00000
    437       6.9090      0.00000
    438       6.9249      0.00000
    439       6.9263      0.00000
    440       6.9282      0.00000
    441       6.9960      0.00000
    442       7.0221      0.00000
    443       7.0278      0.00000
    444       7.0299      0.00000
    445       7.0427      0.00000
    446       7.0592      0.00000
    447       7.0799      0.00000
    448       7.0910      0.00000
    449       7.1167      0.00000
    450       7.1327      0.00000
    451       7.1335      0.00000
    452       7.1520      0.00000
    453       7.1567      0.00000
    454       7.1573      0.00000
    455       7.1928      0.00000
    456       7.2071      0.00000
    457       7.2176      0.00000
    458       7.2612      0.00000
    459       7.2621      0.00000
    460       7.2646      0.00000
    461       7.2715      0.00000
    462       7.2865      0.00000
    463       7.2877      0.00000
    464       7.3197      0.00000
    465       7.3410      0.00000
    466       7.3460      0.00000
    467       7.3469      0.00000
    468       7.3777      0.00000
    469       7.3922      0.00000
    470       7.4235      0.00000
    471       7.4405      0.00000
    472       7.4486      0.00000
    473       7.4596      0.00000
    474       7.4620      0.00000
    475       7.4667      0.00000
    476       7.4929      0.00000
    477       7.4970      0.00000
    478       7.5024      0.00000
    479       7.5088      0.00000
    480       7.5101      0.00000
    481       7.5152      0.00000
    482       7.5216      0.00000
    483       7.5388      0.00000
    484       7.5639      0.00000
    485       7.5722      0.00000
    486       7.6018      0.00000
    487       7.6611      0.00000
    488       7.6781      0.00000
    489       7.7075      0.00000
    490       7.7326      0.00000
    491       7.7638      0.00000
    492       7.7667      0.00000
    493       7.7684      0.00000
    494       7.7873      0.00000
    495       7.7892      0.00000
    496       7.8649      0.00000
    497       7.8732      0.00000
    498       7.8968      0.00000
    499       7.9047      0.00000
    500       7.9108      0.00000
    501       7.9191      0.00000
    502       7.9482      0.00000
    503       7.9950      0.00000
    504       8.0118      0.00000
    505       8.0506      0.00000
    506       8.0644      0.00000
    507       8.1571      0.00000
    508       8.1904      0.00000
    509       8.2063      0.00000
    510       8.2631      0.00000
    511       8.2640      0.00000
    512       8.3115      0.00000
    513       8.3283      0.00000
    514       8.3532      0.00000
    515       8.3539      0.00000
    516       8.3621      0.00000
    517       8.3969      0.00000
    518       8.4030      0.00000
    519       8.4053      0.00000
    520       8.4181      0.00000
    521       8.4249      0.00000
    522       8.4419      0.00000
    523       8.4718      0.00000
    524       8.4901      0.00000
    525       8.4968      0.00000
    526       8.5346      0.00000
    527       8.6153      0.00000
    528       8.6221      0.00000
    529       8.6639      0.00000
    530       8.6702      0.00000
    531       8.6886      0.00000
    532       8.7465      0.00000
    533       8.7761      0.00000
    534       8.7808      0.00000
    535       8.8484      0.00000
    536       8.9213      0.00000
    537       9.0733      0.00000
    538       9.0883      0.00000
    539       9.1142      0.00000
    540       9.1375      0.00000
    541       9.1407      0.00000
    542       9.2112      0.00000
    543       9.2191      0.00000
    544       9.2565      0.00000
    545       9.2865      0.00000
    546       9.6011      0.00000
    547       9.6386      0.00000
    548       9.7011      0.00000
    549       9.7462      0.00000
    550       9.7618      0.00000
    551       9.7709      0.00000
    552       9.7807      0.00000
    553       9.8129      0.00000
    554       9.8282      0.00000
    555       9.8445      0.00000
    556       9.8447      0.00000
    557       9.8549      0.00000
    558       9.8944      0.00000
    559       9.9609      0.00000
    560       9.9990      0.00000
    561      10.0137      0.00000
    562      10.0386      0.00000
    563      10.0427      0.00000
    564      10.0529      0.00000
    565      10.0657      0.00000
    566      10.0843      0.00000
    567      10.1089      0.00000
    568      10.1514      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
 -4.753 -19.266   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.266   7.222   0.007   0.003   0.000   0.002   0.002  -0.000
  0.013   0.007 -23.170   0.012  -0.000   7.562  -0.010   0.000
  0.011   0.003   0.012 -23.232  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.242   0.000   0.000   7.611
 -0.016   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.014   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.264   7.220   0.006   0.002   0.000   0.002   0.002  -0.000
  0.015   0.006 -23.169   0.013  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.013 -23.231  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.240   0.000   0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.026  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.039  -0.003   0.000  -0.002   0.194  -0.196  -0.000  -0.151   0.002  -0.119   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.062  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.039  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.070   0.001   0.148  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.001  -0.037   0.033  -0.000   0.275  -0.000   0.025  -0.018
 -0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.001   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.001  -0.001   2.827  -0.005   0.004   0.197   0.012  -1.675   0.003  -0.003
  0.015   0.194  -0.069  -0.005   0.000  -0.429  -0.037   0.001  -0.005   3.903  -0.259  -0.003  -0.532   0.003  -2.424   0.149
 -0.007  -0.196   0.015   0.013  -0.000   0.070   0.033  -0.000   0.004  -0.259   8.564   0.004   0.233  -0.003   0.147  -5.557
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.197  -0.003   0.004   3.295   0.001  -0.123   0.002  -0.003
 -0.021  -0.151   0.032   0.056  -0.000   0.148   0.275  -0.001   0.012  -0.532   0.233   0.001   9.925  -0.008   0.338  -0.139
  0.000   0.002  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.675   0.003  -0.003  -0.123  -0.008   0.995  -0.002   0.002
 -0.013  -0.119   0.062   0.003  -0.000   0.269   0.025  -0.000   0.003  -2.424   0.147   0.002   0.338  -0.002   1.527  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.018   0.000  -0.003   0.149  -5.557  -0.003  -0.139   0.002  -0.091   3.651
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.003  -2.092  -0.001   0.078  -0.001   0.002
  0.019   0.084  -0.026  -0.050   0.000  -0.094  -0.194   0.001  -0.008   0.337  -0.140  -0.001  -6.534   0.006  -0.224   0.088
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.195
    2        2.226   6.313   1.655  10.195
    3        2.234   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.320   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.171
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.173
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.618  10.166
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.602   3.310   0.000   4.912
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.545   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.127
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.652  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.059
   46        0.003   0.056   0.000   0.059
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.010
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.032
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.032
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1253: real time    0.1253
    FORLOC:  cpu time    0.0356: real time    0.0356
    FORHF :  cpu time  117.7765: real time  119.6858
    FORNL :  cpu time    0.8432: real time    0.8442
    STRESS:  cpu time    2.4855: real time    2.4864
    FORCOR:  cpu time    0.3501: real time    0.3501
    FORHAR:  cpu time    0.0458: real time    0.0458
    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  -21675.51027-21532.75962-14631.11328    -2.17728     1.08617     2.42103
  Hartree  7186.01765  7208.16317 11745.45891    -1.15587     0.60095     1.33341
  E(xc)   -3309.34746 -3309.56334 -3308.26024    -0.00193     0.00129     0.00277
  Local     166.86742    40.10537-11328.01095     3.24565    -1.68202    -3.74639
  n-local -1025.21428 -1019.65440 -1022.50859     0.03116    -0.02231    -0.04682
  augment  2313.43062  2309.64817  2305.16639    -0.00870     0.00979     0.02146
  Kinetic 15846.77509 15812.43481 15745.06362     0.09683     0.01439     0.04662
  Fock    -2678.04790 -2678.76681 -2680.30828     0.01785    -0.03276    -0.04311
  -------------------------------------------------------------------------------------
  Total      -5.78590    -1.14943    -5.26919     0.04771    -0.02451    -0.01104
  in kB      -7.54996    -1.49987    -6.87571     0.06226    -0.03198    -0.01440
  external pressure =       -5.31 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
 -----------------------------------------------------------------------------------------------
   0.787E-01 0.107E+03 -.379E+02   -.749E-01 -.107E+03 0.383E+02   -.348E-02 -.121E+01 -.399E+00   -.114E-02 0.183E-02 -.132E-02
   -.293E+00 -.107E+03 -.378E+02   0.293E+00 0.107E+03 0.382E+02   0.321E-02 0.121E+01 -.398E+00   0.142E-02 -.250E-02 -.100E-03
   0.134E+03 0.105E+00 -.224E+02   -.134E+03 -.100E+00 0.221E+02   0.362E+00 0.432E-02 -.353E+00   -.302E-02 -.139E-02 0.167E-02
   0.234E+02 0.491E+02 0.552E-01   -.235E+02 -.489E+02 -.891E-01   -.966E-01 0.188E+00 0.718E-01   0.149E-03 -.961E-03 0.112E-02
   0.232E+02 -.489E+02 0.219E+00   -.232E+02 0.487E+02 -.238E+00   -.900E-01 -.190E+00 0.771E-01   0.193E-02 -.230E-02 0.610E-03
   -.134E+03 -.215E+00 -.223E+02   0.134E+03 0.213E+00 0.220E+02   -.360E+00 -.887E-02 -.353E+00   0.278E-02 -.651E-03 0.236E-02
   -.231E+02 0.488E+02 0.206E+00   0.232E+02 -.486E+02 -.220E+00   0.960E-01 0.187E+00 0.755E-01   -.110E-02 0.915E-03 -.283E-03
   -.233E+02 -.491E+02 0.119E+00   0.234E+02 0.489E+02 -.150E+00   0.999E-01 -.191E+00 0.725E-01   0.226E-02 -.375E-03 0.155E-02
   0.111E+00 -.202E+03 -.974E+02   -.136E+00 0.202E+03 0.989E+02   0.253E-02 -.906E+00 0.252E+01   0.763E-03 -.257E-02 0.333E-02
   0.932E-02 0.202E+03 -.975E+02   0.939E-02 -.202E+03 0.991E+02   0.132E-02 0.904E+00 0.252E+01   0.573E-03 0.275E-02 0.176E-02
   -.230E+00 -.145E-01 -.118E+02   0.228E+00 0.164E-01 0.125E+02   -.360E-02 -.150E-02 0.267E+00   0.778E-04 -.816E-03 -.451E-02
   0.476E+02 -.463E+02 -.497E+02   -.478E+02 0.462E+02 0.493E+02   -.213E+00 -.873E-01 -.364E+00   0.555E-03 0.127E-02 -.441E-03
   0.484E+02 0.456E+02 -.499E+02   -.486E+02 -.455E+02 0.495E+02   -.749E-01 0.361E-01 -.371E+00   0.114E-02 0.112E-03 -.204E-02
   0.141E+02 -.432E-01 -.177E+02   -.141E+02 0.329E-01 0.175E+02   -.930E-01 0.153E-04 -.125E+00   0.185E-02 -.250E-03 0.224E-02
   -.484E+02 -.456E+02 -.499E+02   0.487E+02 0.455E+02 0.495E+02   0.659E-01 -.357E-01 -.371E+00   -.190E-03 -.589E-03 -.195E-02
   -.478E+02 0.464E+02 -.499E+02   0.480E+02 -.462E+02 0.495E+02   0.196E+00 0.877E-01 -.372E+00   -.472E-03 -.768E-03 -.873E-03
   -.147E+02 -.168E+00 -.175E+02   0.147E+02 0.179E+00 0.174E+02   0.756E-01 -.151E-02 -.124E+00   -.175E-02 -.459E-03 0.261E-02
   0.300E+02 -.503E+02 0.667E+01   -.304E+02 0.499E+02 -.619E+01   -.527E+00 -.381E+00 0.194E+00   -.516E-02 0.128E-03 -.911E-03
   0.299E+02 0.504E+02 0.752E+01   -.303E+02 -.499E+02 -.701E+01   -.473E+00 0.414E+00 0.233E+00   -.288E-02 0.193E-02 0.525E-03
   0.595E+01 0.235E+00 0.109E+02   -.601E+01 -.242E+00 -.109E+02   -.107E+00 0.383E-01 0.174E-01   0.146E-02 0.114E-02 0.143E-03
   0.419E+00 -.202E+02 0.480E+01   -.422E+00 0.200E+02 -.469E+01   -.237E-01 -.213E+00 0.852E-01   -.124E-02 -.187E-03 0.233E-02
   -.918E-01 0.203E+02 0.478E+01   0.865E-01 -.201E+02 -.467E+01   0.259E-01 0.210E+00 0.857E-01   0.129E-02 0.219E-02 0.188E-02
   0.654E+00 -.226E+00 0.778E+01   -.660E+00 0.227E+00 -.771E+01   0.494E-01 -.191E-01 0.101E+00   -.913E-03 0.102E-02 -.151E-02
   -.298E+02 -.504E+02 0.750E+01   0.303E+02 0.500E+02 -.698E+01   0.470E+00 -.415E+00 0.238E+00   0.132E-02 -.260E-02 0.162E-02
   -.301E+02 0.504E+02 0.663E+01   0.306E+02 -.500E+02 -.614E+01   0.526E+00 0.382E+00 0.195E+00   0.349E-02 -.493E-03 -.459E-03
   -.624E+01 -.190E+00 0.108E+02   0.632E+01 0.193E+00 -.108E+02   0.121E+00 -.230E-01 0.221E-01   -.347E-04 -.108E-02 0.733E-03
   0.149E+03 0.203E+00 0.222E+03   -.148E+03 -.193E+00 -.221E+03   0.635E+00 0.129E-01 0.114E+01   0.409E-02 0.207E-02 0.323E-02
   0.378E+02 0.599E+02 0.268E+02   -.378E+02 -.599E+02 -.270E+02   -.623E-01 -.651E-01 -.240E+00   -.335E-02 0.127E-02 0.533E-03
   0.378E+02 -.602E+02 0.271E+02   -.379E+02 0.602E+02 -.273E+02   -.544E-01 0.528E-01 -.236E+00   -.432E-02 -.171E-02 0.158E-02
   0.927E-02 0.192E+00 0.500E+02   -.845E-02 -.192E+00 -.496E+02   0.401E-03 0.439E-02 0.679E+00   -.595E-03 0.467E-03 0.305E-02
   0.208E+00 0.220E+02 0.160E+02   -.214E+00 -.220E+02 -.160E+02   -.597E-02 0.258E-01 0.354E-01   0.957E-04 -.350E-03 0.348E-03
   0.245E+00 -.216E+02 0.161E+02   -.236E+00 0.217E+02 -.161E+02   0.459E-02 -.146E-01 0.353E-01   -.926E-03 0.550E-03 -.339E-04
   -.149E+03 -.215E+00 0.222E+03   0.148E+03 0.204E+00 -.221E+03   -.634E+00 -.150E-01 0.114E+01   -.389E-02 -.155E-02 0.398E-02
   -.380E+02 0.601E+02 0.271E+02   0.380E+02 -.601E+02 -.273E+02   0.537E-01 -.582E-01 -.239E+00   0.426E-02 0.230E-02 0.742E-03
   -.379E+02 -.600E+02 0.267E+02   0.379E+02 0.600E+02 -.269E+02   0.622E-01 0.655E-01 -.243E+00   0.310E-02 -.123E-02 -.375E-03
   -.491E-02 0.586E-01 -.111E+03   0.986E-02 -.620E-01 0.112E+03   -.411E-02 0.269E-02 -.696E+00   0.176E-03 -.582E-04 -.934E-02
   0.485E+00 0.363E+02 0.768E+02   -.544E+00 -.357E+02 -.835E+02   0.512E-01 -.520E+00 0.588E+01   0.654E-03 -.828E-03 -.283E-02
   -.653E+00 -.363E+02 0.768E+02   0.725E+00 0.357E+02 -.836E+02   -.632E-01 0.524E+00 0.588E+01   -.366E-03 0.145E-02 -.283E-02
   0.369E+02 0.492E+00 0.831E+02   -.362E+02 -.554E+00 -.914E+02   -.557E+00 0.558E-01 0.718E+01   -.100E-02 -.124E-02 -.107E-02
   0.396E+01 0.167E+02 0.870E+02   -.320E+01 -.167E+02 -.941E+02   -.661E+00 -.358E-01 0.614E+01   0.480E-03 -.116E-02 -.122E-02
   0.367E+01 -.159E+02 0.868E+02   -.288E+01 0.158E+02 -.938E+02   -.687E+00 0.115E+00 0.612E+01   0.514E-03 0.920E-03 -.113E-02
   -.369E+02 -.464E+00 0.831E+02   0.363E+02 0.530E+00 -.913E+02   0.553E+00 -.593E-01 0.717E+01   0.647E-03 0.883E-03 -.149E-02
   -.381E+01 0.159E+02 0.868E+02   0.304E+01 -.158E+02 -.938E+02   0.679E+00 -.118E+00 0.612E+01   -.454E-03 -.652E-03 -.105E-02
   -.399E+01 -.168E+02 0.871E+02   0.323E+01 0.168E+02 -.942E+02   0.660E+00 0.339E-01 0.615E+01   -.453E-03 0.117E-02 -.167E-02
   0.320E+00 -.311E+03 -.214E+03   -.383E+00 0.329E+03 0.230E+03   0.552E-01 -.155E+02 -.140E+02   0.138E-02 -.755E-03 -.229E-02
   -.287E+00 0.311E+03 -.214E+03   0.339E+00 -.329E+03 0.230E+03   -.456E-01 0.155E+02 -.140E+02   -.117E-02 0.106E-02 -.184E-02
   -.232E-01 0.489E-01 -.120E+03   0.211E-01 -.547E-01 0.128E+03   0.176E-02 0.495E-02 -.671E+01   0.493E-04 0.208E-04 0.167E-02
   0.655E+02 -.203E+02 -.105E+03   -.676E+02 0.192E+02 0.112E+03   0.183E+01 0.973E+00 -.602E+01   -.851E-03 0.138E-02 -.141E-02
   0.660E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.187E+01 -.991E+00 -.600E+01   0.252E-03 -.746E-03 -.685E-03
   0.444E+01 0.111E+00 -.994E+02   -.437E+01 -.124E+00 0.106E+03   -.557E-01 0.119E-01 -.596E+01   0.967E-03 -.154E-03 -.144E-02
   -.659E+02 -.199E+02 -.105E+03   0.680E+02 0.188E+02 0.111E+03   -.186E+01 0.996E+00 -.600E+01   -.603E-03 0.155E-02 -.762E-03
   -.655E+02 0.205E+02 -.105E+03   0.676E+02 -.194E+02 0.112E+03   -.183E+01 -.957E+00 -.601E+01   0.606E-03 -.758E-03 -.144E-02
   -.440E+01 -.591E-01 -.997E+02   0.433E+01 0.637E-01 0.107E+03   0.581E-01 -.381E-02 -.599E+01   -.926E-03 -.780E-04 -.157E-02
   -.392E-02 -.302E-02 0.150E+03   0.343E-02 0.452E-02 -.151E+03   0.818E-03 -.115E-02 0.153E+01   -.284E-03 -.393E-07 0.155E-01
   0.639E-01 0.496E+02 -.746E+02   -.749E-01 -.498E+02 0.817E+02   0.904E-02 0.172E+00 -.619E+01   0.119E-03 -.987E-03 -.165E-02
   -.176E+00 -.496E+02 -.747E+02   0.186E+00 0.498E+02 0.818E+02   -.556E-02 -.172E+00 -.620E+01   -.708E-03 0.111E-02 -.201E-02
   0.402E+02 0.985E-01 -.468E+02   -.393E+02 -.109E+00 0.509E+02   -.727E+00 0.939E-02 -.349E+01   0.404E-03 0.186E-03 0.392E-03
   0.161E+02 0.145E+02 -.937E+02   -.165E+02 -.142E+02 0.101E+03   0.340E+00 -.198E+00 -.655E+01   0.140E-02 0.202E-03 -.373E-03
   0.158E+02 -.144E+02 -.939E+02   -.162E+02 0.142E+02 0.101E+03   0.307E+00 0.197E+00 -.656E+01   0.186E-02 -.122E-02 -.174E-04
   -.401E+02 -.382E-01 -.469E+02   0.393E+02 0.465E-01 0.509E+02   0.725E+00 -.693E-02 -.349E+01   0.335E-04 -.353E-03 0.263E-03
   -.157E+02 0.146E+02 -.938E+02   0.161E+02 -.144E+02 0.101E+03   -.299E+00 -.191E+00 -.656E+01   -.155E-02 0.977E-03 0.272E-03
   -.159E+02 -.146E+02 -.937E+02   0.163E+02 0.143E+02 0.101E+03   -.328E+00 0.193E+00 -.655E+01   -.573E-03 -.253E-03 -.410E-03
   0.265E+03 0.170E+00 0.123E+03   -.283E+03 -.223E+00 -.136E+03   0.155E+02 0.464E-01 0.107E+02   0.121E-02 -.820E-04 -.417E-03
   0.298E+02 0.372E+02 0.103E+03   -.304E+02 -.366E+02 -.110E+03   0.474E+00 -.501E+00 0.675E+01   -.878E-03 0.387E-03 -.194E-02
   0.298E+02 -.378E+02 0.103E+03   -.303E+02 0.373E+02 -.110E+03   0.457E+00 0.462E+00 0.676E+01   -.208E-02 -.122E-03 -.254E-02
   0.100E-01 -.973E-02 0.780E+02   -.781E-02 0.124E-01 -.818E+02   -.216E-02 -.228E-02 0.336E+01   0.200E-03 -.176E-03 0.234E-02
   0.520E-01 0.289E+02 0.101E+03   -.532E-01 -.301E+02 -.108E+03   0.282E-02 0.985E+00 0.633E+01   -.320E-03 -.224E-02 -.931E-03
   -.316E-01 -.290E+02 0.101E+03   0.402E-01 0.301E+02 -.108E+03   -.673E-02 -.990E+00 0.632E+01   -.396E-03 0.220E-02 -.876E-03
   -.265E+03 -.210E+00 0.124E+03   0.283E+03 0.262E+00 -.136E+03   -.155E+02 -.455E-01 0.107E+02   -.135E-02 -.139E-03 -.305E-03
   -.299E+02 0.377E+02 0.103E+03   0.304E+02 -.372E+02 -.110E+03   -.463E+00 -.467E+00 0.676E+01   0.185E-02 0.279E-03 -.203E-02
   -.299E+02 -.372E+02 0.103E+03   0.305E+02 0.367E+02 -.110E+03   -.479E+00 0.499E+00 0.675E+01   0.634E-03 -.417E-03 -.145E-02
   0.303E+02 -.363E+02 0.146E+03   -.299E+02 0.363E+02 -.153E+03   -.393E+00 -.236E-01 0.629E+01   0.747E-04 0.853E-04 0.189E-02
   0.306E+02 0.360E+02 0.145E+03   -.302E+02 -.360E+02 -.152E+03   -.369E+00 -.123E-01 0.621E+01   0.120E-02 0.352E-03 0.872E-03
   0.784E+01 0.242E+00 0.109E+03   -.760E+01 -.266E+00 -.116E+03   -.219E+00 0.222E-01 0.621E+01   -.344E-02 -.290E-03 -.303E-03
   0.265E-01 -.788E+01 0.112E+03   -.222E-01 0.778E+01 -.119E+03   -.492E-02 0.812E-01 0.638E+01   -.731E-03 0.170E-02 0.132E-02
   0.853E-01 0.763E+01 0.112E+03   -.909E-01 -.750E+01 -.119E+03   0.574E-02 -.105E+00 0.638E+01   0.461E-03 -.165E-02 0.157E-02
   0.428E-01 -.271E+00 0.106E+03   -.306E-01 0.294E+00 -.113E+03   -.109E-01 -.192E-01 0.625E+01   -.315E-04 -.102E-03 0.187E-02
   -.307E+02 -.360E+02 0.145E+03   0.302E+02 0.360E+02 -.152E+03   0.365E+00 0.116E-01 0.621E+01   -.118E-02 -.279E-03 0.683E-03
   -.305E+02 0.364E+02 0.146E+03   0.300E+02 -.364E+02 -.153E+03   0.387E+00 0.267E-01 0.629E+01   -.173E-03 0.292E-03 0.199E-02
   -.790E+01 -.183E+00 0.109E+03   0.764E+01 0.200E+00 -.116E+03   0.223E+00 -.149E-01 0.621E+01   0.343E-02 -.346E-03 0.768E-04
   0.222E+02 -.421E+00 -.112E+03   -.223E+02 0.468E+00 0.122E+03   0.847E-01 -.407E-01 -.868E+01   0.855E-04 -.965E-04 0.134E-02
   0.735E+01 0.116E+02 -.837E+02   -.719E+01 -.107E+02 0.902E+02   -.141E+00 -.764E+00 -.565E+01   -.158E-03 -.201E-02 0.489E-03
   0.723E+01 -.126E+02 -.838E+02   -.705E+01 0.119E+02 0.903E+02   -.157E+00 0.657E+00 -.566E+01   -.835E-03 0.100E-02 -.266E-03
   0.371E-01 0.210E+00 -.110E+03   -.394E-01 -.229E+00 0.119E+03   0.201E-02 0.165E-01 -.770E+01   -.164E-03 -.366E-03 -.214E-03
   0.326E+00 0.582E+01 -.928E+02   -.352E+00 -.543E+01 0.998E+02   0.231E-01 -.332E+00 -.610E+01   0.323E-03 -.159E-02 0.151E-02
   0.465E-01 -.545E+01 -.930E+02   -.414E-01 0.501E+01 0.100E+03   -.468E-02 0.377E+00 -.611E+01   -.237E-03 0.125E-02 0.154E-02
   -.222E+02 0.458E+00 -.112E+03   0.223E+02 -.499E+00 0.122E+03   -.898E-01 0.319E-01 -.868E+01   -.280E-03 0.665E-03 0.882E-03
   -.728E+01 0.125E+02 -.839E+02   0.710E+01 -.117E+02 0.903E+02   0.163E+00 -.676E+00 -.566E+01   0.906E-03 -.299E-03 0.104E-04
   -.731E+01 -.119E+02 -.837E+02   0.714E+01 0.110E+02 0.901E+02   0.150E+00 0.752E+00 -.564E+01   0.190E-03 0.112E-02 0.109E-02
   0.436E+02 -.399E+02 -.136E+03   -.449E+02 0.396E+02 0.143E+03   0.117E+01 0.235E+00 -.625E+01   -.289E-03 -.494E-03 -.814E-03
   0.419E+02 0.394E+02 -.137E+03   -.430E+02 -.391E+02 0.144E+03   0.983E+00 -.261E+00 -.637E+01   -.518E-04 0.603E-03 -.309E-03
   0.862E+01 0.414E+00 -.109E+03   -.926E+01 -.445E+00 0.117E+03   0.557E+00 0.270E-01 -.651E+01   -.755E-03 0.227E-03 -.740E-03
   0.145E+01 -.786E+01 -.119E+03   -.162E+01 0.746E+01 0.127E+03   0.151E+00 0.346E+00 -.709E+01   -.157E-03 0.356E-02 0.754E-03
   -.119E+01 0.788E+01 -.119E+03   0.134E+01 -.748E+01 0.127E+03   -.123E+00 -.347E+00 -.708E+01   -.124E-03 -.342E-02 0.949E-03
   0.501E+00 -.495E-01 -.107E+03   -.542E+00 0.481E-01 0.115E+03   0.377E-01 0.143E-02 -.658E+01   -.306E-03 -.263E-04 0.883E-03
   -.418E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.972E+00 0.257E+00 -.637E+01   -.334E-03 -.569E-03 -.829E-03
   -.435E+02 0.399E+02 -.136E+03   0.448E+02 -.397E+02 0.143E+03   -.116E+01 -.233E+00 -.626E+01   0.193E-03 0.580E-03 -.145E-02
   -.832E+01 -.463E+00 -.109E+03   0.892E+01 0.495E+00 0.117E+03   -.527E+00 -.290E-01 -.649E+01   0.101E-02 -.916E-04 -.105E-02
   0.743E+00 -.417E+02 0.608E+02   -.828E+00 0.431E+02 -.645E+02   0.724E-01 -.130E+01 0.319E+01   0.150E-03 -.145E-02 -.910E-03
   -.550E+00 0.417E+02 0.609E+02   0.615E+00 -.432E+02 -.646E+02   -.575E-01 0.130E+01 0.320E+01   -.116E-03 0.158E-02 -.746E-03
   -.343E+00 0.320E-01 0.103E+03   0.377E+00 -.361E-01 -.110E+03   -.290E-01 0.365E-02 0.621E+01   -.516E-03 0.123E-04 0.149E-02
   0.228E+02 -.202E+02 0.106E+03   -.237E+02 0.209E+02 -.114E+03   0.784E+00 -.662E+00 0.729E+01   0.189E-02 -.451E-03 0.106E-02
   0.221E+02 0.202E+02 0.106E+03   -.229E+02 -.209E+02 -.114E+03   0.693E+00 0.663E+00 0.732E+01   0.158E-02 0.254E-03 0.848E-03
   0.814E+01 -.176E-01 0.102E+03   -.836E+01 0.169E-01 -.110E+03   0.190E+00 0.100E-02 0.646E+01   0.881E-03 0.268E-04 -.145E-02
   -.221E+02 -.203E+02 0.106E+03   0.229E+02 0.210E+02 -.114E+03   -.690E+00 -.669E+00 0.732E+01   -.113E-02 -.206E-03 0.734E-03
   -.228E+02 0.203E+02 0.106E+03   0.237E+02 -.210E+02 -.114E+03   -.780E+00 0.663E+00 0.729E+01   -.153E-02 0.547E-03 0.460E-03
   -.902E+01 -.904E-01 0.102E+03   0.935E+01 0.939E-01 -.109E+03   -.287E+00 -.315E-02 0.642E+01   -.748E-03 0.527E-04 -.121E-02
 -----------------------------------------------------------------------------------------------
   -.248E-01 -.214E-01 0.144E+02   -.455E-12 0.391E-12 -.711E-13   0.522E-01 -.362E-02 -.252E+01   0.206E-03 -.133E-02 0.860E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00038      5.63993      2.38493        -0.000499      0.006471     -0.001603
     -0.00035      9.45516      2.38506         0.002404     -0.006508     -0.003464
      3.82509      1.88673      2.35070         0.003151      0.003393     -0.004014
      3.77160      5.66646      2.39966        -0.001107     -0.003268     -0.000120
      3.77122      9.42839      2.40003         0.004850      0.004309     -0.000256
      7.49625      1.88702      2.35075        -0.003881     -0.000075     -0.001855
      7.55032      5.66651      2.39995        -0.001790     -0.004474      0.003556
      7.54980      9.42897      2.39970        -0.003000      0.002914      0.000844
     -0.00288     -0.08113      0.11267        -0.001987      0.010504     -0.007100
      0.00253      3.85510      0.11209         0.000037     -0.011806      0.000188
     -0.00009      7.54761     -0.01300         0.001927      0.001687     -0.017717
      3.75393     -0.01024     -0.01707         0.000239     -0.000600      0.000251
      3.76354      3.78137     -0.01743        -0.001814      0.000419     -0.001463
      3.77380      7.54696     -0.00446         0.001494      0.000536      0.001349
      7.55716     -0.00729     -0.01739         0.000064     -0.000865     -0.002131
      7.56644      3.78413     -0.01741         0.001419     -0.000347      0.002993
      7.54800      7.54837     -0.00366        -0.003388     -0.000010     -0.001404
      1.85115     -0.03072      7.20043         0.006715      0.001388     -0.003335
      1.85706      3.80730      7.20309         0.001376      0.000957     -0.003590
      1.88476      7.54929      7.18084         0.009267      0.000704      0.000937
      5.65739     -0.01674      7.20499        -0.001293      0.006037     -0.005699
      5.66368      3.78942      7.20481        -0.005507     -0.003543     -0.004058
      5.66297      7.54660      7.18773         0.002482     -0.002073     -0.000961
      9.46401     -0.03330      7.20319        -0.002817      0.000381     -0.001341
      9.46943      3.80499      7.20039         0.007371     -0.002082     -0.002022
      9.43836      7.54664      7.18050        -0.000923     -0.001243      0.003573
      1.97968      1.88834      4.86940         0.003471     -0.002994     -0.000530
      1.88507      5.66243      4.77558         0.009555     -0.008343      0.000165
      1.88487      9.43311      4.77538         0.007265      0.009385     -0.000708
      5.66061      1.88684      4.84454         0.001195     -0.000711      0.006567
      5.66065      5.66008      4.79268        -0.000630     -0.007422      0.003632
      5.66062      9.43501      4.79311         0.002479      0.008098     -0.001016
      9.34170      1.88560      4.86946        -0.004610      0.002707     -0.002278
      9.43655      5.66214      4.77518        -0.008870     -0.010096      0.002156
      9.43618      9.43309      4.77521        -0.008671      0.007162      0.003072
      0.00014      1.88707      0.14188         0.000096     -0.000381     -0.005526
     -0.00128      5.71106      0.36834         0.000983      0.008476     -0.002342
      0.00160      9.38430      0.36842        -0.001322     -0.007614     -0.002283
      3.80897      1.88657      0.39356        -0.003880      0.000515      0.000149
      3.79821      5.66138      0.42454         0.000176     -0.002957     -0.001684
      3.79578      9.43358      0.42395         0.000526      0.001333     -0.000607
      7.51202      1.88744      0.39362         0.003691     -0.001840     -0.000658
      7.52584      5.66158      0.42403        -0.000929     -0.001283     -0.001790
      7.52327      9.43409      0.42456         0.000151      0.002941     -0.001331
     -0.00459     -0.07173      1.90625         0.002621      0.004907      0.004789
      0.00396      3.84563      1.90597        -0.002583     -0.004059      0.004165
     -0.00013      7.54767      1.95238        -0.000350      0.000012     -0.004538
      3.68662      0.01683      1.99488         0.000559     -0.002043      0.000816
      3.68814      3.75650      1.99493         0.001906      0.002453      0.000735
      3.78047      7.54781      1.98971         0.001354     -0.000389      0.001006
      7.63293      0.01754      1.99515        -0.001874     -0.004478     -0.000804
      7.63444      3.75709      1.99494        -0.001195      0.001735     -0.000458
      7.54107      7.54753      1.98961        -0.001243      0.000221      0.000910
     -0.00002      1.88697      4.65016        -0.000140      0.000213      0.008551
      0.00036      5.64906      4.38440        -0.001015     -0.000349      0.003113
     -0.00040      9.44625      4.38434         0.002568      0.000234      0.004179
      3.79843      1.88691      4.37200         0.000123      0.000143      0.001232
      3.78320      5.67314      4.37625        -0.007528      0.003017     -0.001006
      3.78255      9.42195      4.37585        -0.009628     -0.004320      0.001427
      7.52285      1.88679      4.37203        -0.001850      0.000073      0.001160
      7.53904      5.67282      4.37576         0.007598      0.003906     -0.000684
      7.53822      9.42237      4.37614         0.006848     -0.003618     -0.001216
      1.86871      1.88564      2.79234        -0.001664      0.000745      0.000593
      1.89406      5.68004      2.81375         0.004294      0.000891      0.004318
      1.89304      9.41703      2.81350         0.003611     -0.001922      0.005664
      5.66062      1.88696      2.79662        -0.000341     -0.000108     -0.001816
      5.66097      5.61310      2.79974         0.001428     -0.000709      0.000745
      5.66036      9.48223      2.79965         0.000326      0.000225      0.001928
      9.45256      1.88828      2.79232         0.001301     -0.000691      0.000249
      9.42840      5.67836      2.81345        -0.005079      0.002032      0.003716
      9.42728      9.41535      2.81372        -0.004876     -0.001054      0.003091
      1.93410     -0.00596      5.19100        -0.001984     -0.001856     -0.002001
      1.93513      3.78045      5.19018         0.000069      0.000477     -0.002570
      1.89580      7.54803      5.20369        -0.007368      0.001033     -0.000797
      5.65972     -0.00178      5.21425        -0.002275     -0.005557      0.001050
      5.66139      3.77510      5.21428         0.001066      0.006148      0.000971
      5.66174      7.54716      5.20424        -0.000752      0.000853      0.003346
      9.38629     -0.00645      5.18996        -0.000860     -0.001935      0.000158
      9.38731      3.77990      5.19091         0.000940      0.000974     -0.002319
      9.42589      7.54742      5.20351         0.007199      0.000082     -0.000941
      1.89419      1.88756      6.77167        -0.001026     -0.000116      0.007704
      1.88176      5.66105      6.77487         0.000515      0.006404     -0.003260
      1.88031      9.43477      6.77493        -0.000748     -0.003827     -0.002785
      5.66053      1.88664      6.77979        -0.000367     -0.000073      0.006443
      5.66162      5.65964      6.77858         0.000187      0.006712     -0.000728
      5.66050      9.43485      6.77846        -0.000742     -0.004926     -0.000386
      9.42700      1.88649      6.77158         0.000134     -0.003588      0.009320
      9.44106      5.66067      6.77473         0.000135      0.003098     -0.001441
      9.43962      9.43432      6.77471        -0.001148     -0.001802     -0.001925
      1.88588     -0.05392      9.16265        -0.004520      0.001389      0.001213
      1.88944      3.82909      9.16213        -0.003818     -0.001366     -0.000003
      1.90119      7.54668      9.15544        -0.003476      0.000852     -0.000849
      5.65878     -0.02564      9.17811         0.001473      0.004704      0.000708
      5.66215      3.79929      9.17804         0.002893     -0.004333      0.000739
      5.66153      7.54729      9.16204         0.000892      0.000279      0.000054
      9.43182     -0.05494      9.16216         0.001922      0.001375     -0.000289
      9.43519      3.82787      9.16246         0.001577     -0.001239      0.000677
      9.42076      7.54888      9.15536         0.001157     -0.000834      0.000065
     -0.00134      0.02637      7.55425        -0.002014     -0.002933     -0.002665
      0.00109      3.74761      7.55424        -0.000968      0.002605     -0.002105
      0.00023      7.54771      7.57213        -0.000269      0.000068      0.001034
      3.77171      0.01245      7.60556        -0.004276     -0.002746      0.000558
      3.77533      3.76083      7.60530        -0.004015      0.002438      0.003652
      3.77749      7.54768      7.59435        -0.000859      0.000468     -0.003899
      7.54581      0.01300      7.60544         0.005344     -0.002431      0.003846
      7.54924      3.76109      7.60546         0.005572      0.002613      0.000535
      7.54527      7.54723      7.59399        -0.000228      0.000136     -0.001519
 -----------------------------------------------------------------------------------
    total drift:                                0.033893     -0.004628     -0.229810


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02036410 eV

  energy  without entropy=    -1173.02036410  energy(sigma->0) =    -1173.02036410
 
 d Force = 0.2047734E-05[-0.123E-05, 0.532E-05]  d Energy =-0.8530769E-06 0.290E-05
 d Force = 0.7831537E-01[ 0.783E-01, 0.783E-01]  d Ewald  = 0.7831404E-01 0.132E-05


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


    POTLOK:  cpu time    2.7684: real time    2.7694


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




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


    WAVPRE:  cpu time    0.0370: real time    0.0509
    FEWALD:  cpu time    0.0027: real time    0.0027

 real space projection operators:
  total allocation   :      26254.83 KBytes
  max/ min on nodes  :       2195.92       2175.55

    ORTHCH:  cpu time    0.3237: real time    0.3244
     LOOP+:  cpu time  310.2424: real time  315.2868


--------------------------------------- Iteration     41(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3212: real time    0.3224
    SETDIJ:  cpu time    2.4303: real time    2.4401
     EDDAV:  cpu time   60.4969: real time   61.2162
       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   63.3719: real time   64.1022

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.1061429E-02  (-0.5093042E-02)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9565314 magnetization       0.8748601

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.79093355
  -Hartree energ DENC   =    -26139.74714295
  -exchange      EXHF   =      2657.73356011
  -V(xc)+E(xc)   XCENC  =      3212.53912164
  PAW double counting   =    103456.21831870  -102504.13714145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.65220592
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01930054 eV

  energy without entropy =    -1173.01930054  energy(sigma->0) =    -1173.01930054
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3825: real time    0.3829
    SETDIJ:  cpu time    2.4463: real time    2.4481
     EDDAV:  cpu time   58.7037: real time   59.2031
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1229: real time    0.1234
    MIXING:  cpu time    0.0022: real time    0.0022
    --------------------------------------------
      LOOP:  cpu time   61.6586: real time   62.1607

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.1078385E-02  (-0.5185502E-03)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9567991 magnetization       0.8748692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.79093355
  -Hartree energ DENC   =    -26139.72818849
  -exchange      EXHF   =      2657.73172559
  -V(xc)+E(xc)   XCENC  =      3212.53819526
  PAW double counting   =    103455.87615243  -102503.79572884
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.66872421
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02037892 eV

  energy without entropy =    -1173.02037892  energy(sigma->0) =    -1173.02037892
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3194: real time    0.3208
    SETDIJ:  cpu time    2.4338: real time    2.4453
     EDDAV:  cpu time   61.3810: real time   62.0440
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1261
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   64.2614: real time   64.9386

 eigenvalue-minimisations  :  3032
 total energy-change (2. order) :-0.7105977E-04  (-0.5132852E-04)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569750 magnetization       0.8748258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.79093355
  -Hartree energ DENC   =    -26139.71188122
  -exchange      EXHF   =      2657.73188091
  -V(xc)+E(xc)   XCENC  =      3212.53777365
  PAW double counting   =    103455.42951039  -102503.35114195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68278109
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02044998 eV

  energy without entropy =    -1173.02044998  energy(sigma->0) =    -1173.02044998
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     41(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3218: real time    0.3277
    SETDIJ:  cpu time    2.4523: real time    2.4832
     EDDAV:  cpu time   58.6226: real time   60.2273
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.3975: real time   63.0391

 eigenvalue-minimisations  :  2288
 total energy-change (2. order) : 0.4631176E-05  (-0.3746663E-05)
 number of electron     851.9999763 magnetization       3.9999990
 augmentation part      163.9569750 magnetization       0.8748258

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.79093355
  -Hartree energ DENC   =    -26139.70426466
  -exchange      EXHF   =      2657.73158781
  -V(xc)+E(xc)   XCENC  =      3212.53749811
  PAW double counting   =    103455.14674362  -102503.07066301
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68753654
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02044535 eV

  energy without entropy =    -1173.02044535  energy(sigma->0) =    -1173.02044535
  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 -72.2284       2 -72.2281       3 -72.4462       4 -72.5271       5 -72.5281
       6 -72.4461       7 -72.5279       8 -72.5271       9 -72.0743      10 -72.0751
      11 -72.2653      12 -72.5174      13 -72.5178      14 -72.5213      15 -72.5170
      16 -72.5168      17 -72.5205      18 -72.4982      19 -72.4982      20 -72.5055
      21 -72.5168      22 -72.5170      23 -72.5015      24 -72.4970      25 -72.4973
      26 -72.5044      27 -72.5529      28 -72.5074      29 -72.5082      30 -72.5554
      31 -72.5199      32 -72.5200      33 -72.5524      34 -72.5077      35 -72.5067
      36 -65.0329      37 -64.1839      38 -64.1832      39 -64.2518      40 -64.2049
      41 -64.2088      42 -64.2508      43 -64.2084      44 -64.2041      45 -63.8963
      46 -63.8973      47 -63.7950      48 -64.2606      49 -64.2598      50 -64.2193
      51 -64.2597      52 -64.2604      53 -64.2199      54 -65.2003      55 -64.1502
      56 -64.1500      57 -64.3590      58 -64.1832      59 -64.1843      60 -64.3590
      61 -64.1839      62 -64.1833      63 -65.1007      64 -64.1906      65 -64.1908
      66 -64.3564      67 -64.1897      68 -64.1900      69 -65.1006      70 -64.1915
      71 -64.1908      72 -64.1817      73 -64.1820      74 -64.1674      75 -64.2051
      76 -64.2056      77 -64.1836      78 -64.1803      79 -64.1813      80 -64.1664
      81 -64.3758      82 -64.2327      83 -64.2356      84 -64.2690      85 -64.2326
      86 -64.2295      87 -64.3744      88 -64.2338      89 -64.2326      90 -64.1674
      91 -64.1618      92 -64.1585      93 -64.1507      94 -64.1514      95 -64.1739
      96 -64.1599      97 -64.1657      98 -64.1573      99 -64.1065     100 -64.1080
     101 -64.1401     102 -64.1786     103 -64.1797     104 -64.1696     105 -64.1787
     106 -64.1778     107 -64.1741
 
 
 
 E-fermi :   2.3971     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3970835039

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5261      1.00000
      2     -58.5078      1.00000
      3     -58.5044      1.00000
      4     -58.5037      1.00000
      5     -58.5019      1.00000
      6     -58.4996      1.00000
      7     -58.4931      1.00000
      8     -58.4899      1.00000
      9     -58.4866      1.00000
     10     -58.4842      1.00000
     11     -58.4818      1.00000
     12     -58.4806      1.00000
     13     -58.4793      1.00000
     14     -58.4767      1.00000
     15     -58.4763      1.00000
     16     -58.4756      1.00000
     17     -58.4737      1.00000
     18     -58.4687      1.00000
     19     -58.4677      1.00000
     20     -58.4661      1.00000
     21     -58.4637      1.00000
     22     -58.4592      1.00000
     23     -58.4566      1.00000
     24     -58.4538      1.00000
     25     -58.4520      1.00000
     26     -58.4508      1.00000
     27     -58.4492      1.00000
     28     -58.4485      1.00000
     29     -58.4018      1.00000
     30     -58.4007      1.00000
     31     -58.2496      1.00000
     32     -58.2064      1.00000
     33     -58.2047      1.00000
     34     -58.0588      1.00000
     35     -58.0578      1.00000
     36     -33.3316      1.00000
     37     -33.3248      1.00000
     38     -33.3245      1.00000
     39     -33.3184      1.00000
     40     -33.3125      1.00000
     41     -33.3068      1.00000
     42     -33.2888      1.00000
     43     -33.2887      1.00000
     44     -33.2848      1.00000
     45     -33.2652      1.00000
     46     -33.2609      1.00000
     47     -33.2568      1.00000
     48     -33.2535      1.00000
     49     -33.2414      1.00000
     50     -33.2409      1.00000
     51     -33.2388      1.00000
     52     -33.2330      1.00000
     53     -33.2280      1.00000
     54     -33.2120      1.00000
     55     -33.2101      1.00000
     56     -33.2069      1.00000
     57     -33.1958      1.00000
     58     -33.1922      1.00000
     59     -33.1911      1.00000
     60     -33.1804      1.00000
     61     -33.1782      1.00000
     62     -33.1720      1.00000
     63     -33.1451      1.00000
     64     -33.1418      1.00000
     65     -33.1346      1.00000
     66     -33.1311      1.00000
     67     -33.1310      1.00000
     68     -33.1254      1.00000
     69     -33.1196      1.00000
     70     -33.1193      1.00000
     71     -33.1137      1.00000
     72     -33.1088      1.00000
     73     -33.1075      1.00000
     74     -33.1045      1.00000
     75     -33.1041      1.00000
     76     -33.1027      1.00000
     77     -33.1012      1.00000
     78     -33.0939      1.00000
     79     -33.0914      1.00000
     80     -33.0901      1.00000
     81     -33.0895      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0812      1.00000
     85     -33.0804      1.00000
     86     -33.0718      1.00000
     87     -33.0716      1.00000
     88     -33.0709      1.00000
     89     -33.0521      1.00000
     90     -33.0496      1.00000
     91     -33.0462      1.00000
     92     -33.0434      1.00000
     93     -33.0401      1.00000
     94     -33.0392      1.00000
     95     -33.0355      1.00000
     96     -33.0275      1.00000
     97     -33.0199      1.00000
     98     -33.0195      1.00000
     99     -33.0138      1.00000
    100     -33.0042      1.00000
    101     -33.0003      1.00000
    102     -32.9996      1.00000
    103     -32.9919      1.00000
    104     -32.9867      1.00000
    105     -32.9861      1.00000
    106     -32.9797      1.00000
    107     -32.9760      1.00000
    108     -32.9743      1.00000
    109     -32.9732      1.00000
    110     -32.9716      1.00000
    111     -32.9696      1.00000
    112     -32.9641      1.00000
    113     -32.9604      1.00000
    114     -32.9522      1.00000
    115     -32.9517      1.00000
    116     -32.9514      1.00000
    117     -32.9513      1.00000
    118     -32.9488      1.00000
    119     -32.9374      1.00000
    120     -32.9357      1.00000
    121     -32.9332      1.00000
    122     -32.9236      1.00000
    123     -32.9176      1.00000
    124     -32.9132      1.00000
    125     -32.9118      1.00000
    126     -32.9039      1.00000
    127     -32.9001      1.00000
    128     -32.8969      1.00000
    129     -32.8931      1.00000
    130     -32.8321      1.00000
    131     -32.8118      1.00000
    132     -32.7999      1.00000
    133     -32.7500      1.00000
    134     -32.7419      1.00000
    135     -32.6908      1.00000
    136     -32.6821      1.00000
    137     -32.6310      1.00000
    138     -32.6287      1.00000
    139     -32.6275      1.00000
    140     -32.6172      1.00000
    141     -17.4128      1.00000
    142     -17.1331      1.00000
    143     -17.0692      1.00000
    144     -17.0124      1.00000
    145     -16.8806      1.00000
    146     -16.8133      1.00000
    147     -16.7555      1.00000
    148     -16.7517      1.00000
    149     -16.6748      1.00000
    150     -16.6189      1.00000
    151     -16.6165      1.00000
    152     -16.5809      1.00000
    153     -16.5520      1.00000
    154     -16.4058      1.00000
    155     -16.3210      1.00000
    156     -16.3206      1.00000
    157     -16.2596      1.00000
    158     -16.2572      1.00000
    159     -16.1059      1.00000
    160     -16.0891      1.00000
    161     -16.0361      1.00000
    162     -16.0143      1.00000
    163     -16.0082      1.00000
    164     -15.9967      1.00000
    165     -15.9861      1.00000
    166     -15.9838      1.00000
    167     -15.9783      1.00000
    168     -15.9648      1.00000
    169     -15.9549      1.00000
    170     -15.9410      1.00000
    171     -15.9270      1.00000
    172     -15.9131      1.00000
    173     -15.9122      1.00000
    174     -15.9034      1.00000
    175     -15.8963      1.00000
    176     -15.8933      1.00000
    177     -15.8869      1.00000
    178     -15.8650      1.00000
    179     -15.8554      1.00000
    180     -15.8368      1.00000
    181     -15.8117      1.00000
    182     -15.7625      1.00000
    183     -15.7548      1.00000
    184     -15.7284      1.00000
    185     -15.6952      1.00000
    186     -15.6936      1.00000
    187     -15.6821      1.00000
    188     -15.6664      1.00000
    189     -15.6398      1.00000
    190     -15.6327      1.00000
    191     -15.6313      1.00000
    192     -15.6042      1.00000
    193     -15.5982      1.00000
    194     -15.5950      1.00000
    195     -15.5702      1.00000
    196     -15.5688      1.00000
    197     -15.5517      1.00000
    198     -15.5498      1.00000
    199     -15.5481      1.00000
    200     -15.5384      1.00000
    201     -15.5264      1.00000
    202     -15.5044      1.00000
    203     -15.4966      1.00000
    204     -15.4937      1.00000
    205     -15.4870      1.00000
    206     -15.4336      1.00000
    207     -15.4115      1.00000
    208     -15.4038      1.00000
    209     -15.3908      1.00000
    210     -15.3809      1.00000
    211     -15.1449      1.00000
    212     -15.0427      1.00000
    213      -3.0782      1.00000
    214      -3.0632      1.00000
    215      -3.0492      1.00000
    216      -3.0369      1.00000
    217      -3.0286      1.00000
    218      -3.0195      1.00000
    219      -2.9961      1.00000
    220      -2.9953      1.00000
    221      -2.9820      1.00000
    222      -2.9679      1.00000
    223      -2.9599      1.00000
    224      -2.9511      1.00000
    225      -2.9431      1.00000
    226      -2.9320      1.00000
    227      -2.9285      1.00000
    228      -2.9210      1.00000
    229      -2.8806      1.00000
    230      -2.8557      1.00000
    231      -2.8396      1.00000
    232      -2.8333      1.00000
    233      -2.7341      1.00000
    234      -2.7123      1.00000
    235      -2.6391      1.00000
    236      -2.6038      1.00000
    237      -2.5372      1.00000
    238      -2.4906      1.00000
    239      -2.4459      1.00000
    240      -2.4046      1.00000
    241      -2.3684      1.00000
    242      -2.3026      1.00000
    243      -2.2635      1.00000
    244      -2.2532      1.00000
    245      -2.2062      1.00000
    246      -2.0996      1.00000
    247      -2.0768      1.00000
    248      -2.0530      1.00000
    249      -2.0343      1.00000
    250      -2.0303      1.00000
    251      -1.9947      1.00000
    252      -1.9685      1.00000
    253      -1.9597      1.00000
    254      -1.9506      1.00000
    255      -1.9456      1.00000
    256      -1.9345      1.00000
    257      -1.9327      1.00000
    258      -1.9221      1.00000
    259      -1.9109      1.00000
    260      -1.9072      1.00000
    261      -1.8916      1.00000
    262      -1.8833      1.00000
    263      -1.8790      1.00000
    264      -1.8738      1.00000
    265      -1.8462      1.00000
    266      -1.8328      1.00000
    267      -1.8108      1.00000
    268      -1.8105      1.00000
    269      -1.8067      1.00000
    270      -1.7567      1.00000
    271      -1.7298      1.00000
    272      -1.6834      1.00000
    273      -1.6607      1.00000
    274      -1.6605      1.00000
    275      -1.6179      1.00000
    276      -1.5261      1.00000
    277      -1.5192      1.00000
    278      -1.4862      1.00000
    279      -1.4815      1.00000
    280      -1.4691      1.00000
    281      -1.4675      1.00000
    282      -1.4260      1.00000
    283      -1.4162      1.00000
    284      -1.3993      1.00000
    285      -1.3621      1.00000
    286      -1.3573      1.00000
    287      -1.3179      1.00000
    288      -1.3127      1.00000
    289      -1.2971      1.00000
    290      -1.2830      1.00000
    291      -1.2812      1.00000
    292      -1.2564      1.00000
    293      -1.2377      1.00000
    294      -1.2204      1.00000
    295      -1.2161      1.00000
    296      -1.2149      1.00000
    297      -1.1950      1.00000
    298      -1.1732      1.00000
    299      -1.1727      1.00000
    300      -1.1538      1.00000
    301      -1.1428      1.00000
    302      -1.1308      1.00000
    303      -1.1281      1.00000
    304      -1.1231      1.00000
    305      -1.1199      1.00000
    306      -1.0954      1.00000
    307      -1.0946      1.00000
    308      -1.0908      1.00000
    309      -1.0867      1.00000
    310      -1.0551      1.00000
    311      -1.0535      1.00000
    312      -1.0461      1.00000
    313      -1.0327      1.00000
    314      -1.0307      1.00000
    315      -1.0066      1.00000
    316      -1.0043      1.00000
    317      -0.9985      1.00000
    318      -0.9617      1.00000
    319      -0.9305      1.00000
    320      -0.8633      1.00000
    321      -0.8377      1.00000
    322      -0.8293      1.00000
    323      -0.8289      1.00000
    324      -0.7402      1.00000
    325      -0.7268      1.00000
    326      -0.7247      1.00000
    327      -0.5160      1.00000
    328      -0.5053      1.00000
    329      -0.4851      1.00000
    330      -0.3898      1.00000
    331      -0.2989      1.00000
    332      -0.2530      1.00000
    333      -0.2491      1.00000
    334      -0.2298      1.00000
    335      -0.1839      1.00000
    336      -0.1721      1.00000
    337      -0.1472      1.00000
    338      -0.1466      1.00000
    339      -0.1328      1.00000
    340      -0.1317      1.00000
    341      -0.1304      1.00000
    342      -0.1238      1.00000
    343      -0.1234      1.00000
    344      -0.1076      1.00000
    345      -0.0998      1.00000
    346      -0.0316      1.00000
    347      -0.0029      1.00000
    348       0.0042      1.00000
    349       0.0440      1.00000
    350       0.1100      1.00000
    351       0.2099      1.00000
    352       0.3085      1.00000
    353       0.3282      1.00000
    354       0.3685      1.00000
    355       0.3750      1.00000
    356       0.3882      1.00000
    357       0.4126      1.00000
    358       0.4165      1.00000
    359       0.4505      1.00000
    360       0.4531      1.00000
    361       0.4538      1.00000
    362       0.4650      1.00000
    363       0.4857      1.00000
    364       0.5117      1.00000
    365       0.5310      1.00000
    366       0.5371      1.00000
    367       0.5471      1.00000
    368       0.5667      1.00000
    369       0.6029      1.00000
    370       0.6419      1.00000
    371       0.6511      1.00000
    372       0.6817      1.00000
    373       0.6946      1.00000
    374       0.7427      1.00000
    375       0.7479      1.00000
    376       0.7851      1.00000
    377       0.8620      1.00000
    378       0.8652      1.00000
    379       0.9679      1.00000
    380       1.0111      1.00000
    381       1.0696      1.00000
    382       1.0886      1.00000
    383       1.0938      1.00000
    384       1.1092      1.00000
    385       1.1531      1.00000
    386       1.1730      1.00000
    387       1.1776      1.00000
    388       1.2169      1.00000
    389       1.2417      1.00000
    390       1.2518      1.00000
    391       1.2580      1.00000
    392       1.2598      1.00000
    393       1.2688      1.00000
    394       1.2786      1.00000
    395       1.2841      1.00000
    396       1.3050      1.00000
    397       1.3072      1.00000
    398       1.3254      1.00000
    399       1.3457      1.00000
    400       1.3700      1.00000
    401       1.3744      1.00000
    402       1.3784      1.00000
    403       1.4062      1.00000
    404       1.4173      1.00000
    405       1.4256      1.00000
    406       1.4439      1.00000
    407       1.4545      1.00000
    408       1.4546      1.00000
    409       1.5012      1.00000
    410       1.5243      1.00000
    411       1.5637      1.00000
    412       1.6368      1.00000
    413       1.6551      1.00000
    414       1.6729      1.00000
    415       1.7559      1.00000
    416       1.8391      1.00000
    417       1.8640      1.00000
    418       1.8683      1.00000
    419       1.8920      1.00000
    420       1.9094      1.00000
    421       1.9145      1.00000
    422       1.9447      1.00000
    423       2.0028      1.00000
    424       2.0107      1.00000
    425       2.0273      1.00000
    426       2.0305      1.00000
    427       2.0390      1.00000
    428       2.0488      1.00000
    429       5.9131      0.00000
    430       6.2810      0.00000
    431       6.3522      0.00000
    432       6.7146      0.00000
    433       6.8152      0.00000
    434       6.8415      0.00000
    435       6.8453      0.00000
    436       6.8893      0.00000
    437       6.9067      0.00000
    438       6.9107      0.00000
    439       6.9134      0.00000
    440       6.9263      0.00000
    441       7.0020      0.00000
    442       7.0056      0.00000
    443       7.0302      0.00000
    444       7.0349      0.00000
    445       7.0370      0.00000
    446       7.0473      0.00000
    447       7.0722      0.00000
    448       7.0900      0.00000
    449       7.1113      0.00000
    450       7.1195      0.00000
    451       7.1218      0.00000
    452       7.1294      0.00000
    453       7.1443      0.00000
    454       7.1580      0.00000
    455       7.1914      0.00000
    456       7.2062      0.00000
    457       7.2073      0.00000
    458       7.2169      0.00000
    459       7.2191      0.00000
    460       7.2581      0.00000
    461       7.2610      0.00000
    462       7.2727      0.00000
    463       7.2927      0.00000
    464       7.3203      0.00000
    465       7.3383      0.00000
    466       7.3423      0.00000
    467       7.3494      0.00000
    468       7.3825      0.00000
    469       7.3868      0.00000
    470       7.4301      0.00000
    471       7.4390      0.00000
    472       7.4401      0.00000
    473       7.4559      0.00000
    474       7.4567      0.00000
    475       7.4608      0.00000
    476       7.4655      0.00000
    477       7.4701      0.00000
    478       7.4803      0.00000
    479       7.4925      0.00000
    480       7.4963      0.00000
    481       7.5173      0.00000
    482       7.5286      0.00000
    483       7.5311      0.00000
    484       7.5381      0.00000
    485       7.5466      0.00000
    486       7.5707      0.00000
    487       7.6177      0.00000
    488       7.6268      0.00000
    489       7.6678      0.00000
    490       7.6794      0.00000
    491       7.7135      0.00000
    492       7.7265      0.00000
    493       7.7657      0.00000
    494       7.7658      0.00000
    495       7.7869      0.00000
    496       7.8052      0.00000
    497       7.8384      0.00000
    498       7.8646      0.00000
    499       7.8779      0.00000
    500       7.9038      0.00000
    501       7.9092      0.00000
    502       7.9458      0.00000
    503       7.9658      0.00000
    504       7.9822      0.00000
    505       7.9873      0.00000
    506       8.0391      0.00000
    507       8.0577      0.00000
    508       8.1545      0.00000
    509       8.1825      0.00000
    510       8.1856      0.00000
    511       8.2416      0.00000
    512       8.2573      0.00000
    513       8.3096      0.00000
    514       8.3477      0.00000
    515       8.3552      0.00000
    516       8.3624      0.00000
    517       8.3933      0.00000
    518       8.3953      0.00000
    519       8.4010      0.00000
    520       8.4079      0.00000
    521       8.4184      0.00000
    522       8.4356      0.00000
    523       8.4688      0.00000
    524       8.4893      0.00000
    525       8.4964      0.00000
    526       8.5249      0.00000
    527       8.5392      0.00000
    528       8.6125      0.00000
    529       8.6379      0.00000
    530       8.6408      0.00000
    531       8.6860      0.00000
    532       8.7355      0.00000
    533       8.7714      0.00000
    534       8.7740      0.00000
    535       8.8405      0.00000
    536       8.9150      0.00000
    537       9.0743      0.00000
    538       9.0846      0.00000
    539       9.0993      0.00000
    540       9.1365      0.00000
    541       9.1402      0.00000
    542       9.2088      0.00000
    543       9.2103      0.00000
    544       9.2522      0.00000
    545       9.2560      0.00000
    546       9.5865      0.00000
    547       9.6387      0.00000
    548       9.6870      0.00000
    549       9.7392      0.00000
    550       9.7435      0.00000
    551       9.7609      0.00000
    552       9.7693      0.00000
    553       9.7995      0.00000
    554       9.8229      0.00000
    555       9.8411      0.00000
    556       9.8421      0.00000
    557       9.8540      0.00000
    558       9.8902      0.00000
    559       9.9436      0.00000
    560       9.9873      0.00000
    561       9.9900      0.00000
    562      10.0311      0.00000
    563      10.0358      0.00000
    564      10.0492      0.00000
    565      10.0621      0.00000
    566      10.0810      0.00000
    567      10.1062      0.00000
    568      10.1493      0.00000
 Fermi energy:         2.3970835039

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5537      1.00000
      2     -58.5529      1.00000
      3     -58.5287      1.00000
      4     -58.5086      1.00000
      5     -58.5031      1.00000
      6     -58.5017      1.00000
      7     -58.4946      1.00000
      8     -58.4914      1.00000
      9     -58.4877      1.00000
     10     -58.4855      1.00000
     11     -58.4843      1.00000
     12     -58.4813      1.00000
     13     -58.4802      1.00000
     14     -58.4781      1.00000
     15     -58.4779      1.00000
     16     -58.4772      1.00000
     17     -58.4749      1.00000
     18     -58.4704      1.00000
     19     -58.4694      1.00000
     20     -58.4682      1.00000
     21     -58.4648      1.00000
     22     -58.4615      1.00000
     23     -58.4595      1.00000
     24     -58.4556      1.00000
     25     -58.4542      1.00000
     26     -58.4532      1.00000
     27     -58.4514      1.00000
     28     -58.4507      1.00000
     29     -58.4415      1.00000
     30     -58.4412      1.00000
     31     -58.2510      1.00000
     32     -58.2042      1.00000
     33     -58.2027      1.00000
     34     -58.0899      1.00000
     35     -58.0890      1.00000
     36     -33.3417      1.00000
     37     -33.3338      1.00000
     38     -33.3271      1.00000
     39     -33.3267      1.00000
     40     -33.3177      1.00000
     41     -33.3158      1.00000
     42     -33.3136      1.00000
     43     -33.2932      1.00000
     44     -33.2875      1.00000
     45     -33.2693      1.00000
     46     -33.2671      1.00000
     47     -33.2645      1.00000
     48     -33.2636      1.00000
     49     -33.2490      1.00000
     50     -33.2478      1.00000
     51     -33.2441      1.00000
     52     -33.2399      1.00000
     53     -33.2391      1.00000
     54     -33.2200      1.00000
     55     -33.2194      1.00000
     56     -33.2097      1.00000
     57     -33.2040      1.00000
     58     -33.2007      1.00000
     59     -33.1977      1.00000
     60     -33.1887      1.00000
     61     -33.1824      1.00000
     62     -33.1784      1.00000
     63     -33.1671      1.00000
     64     -33.1467      1.00000
     65     -33.1417      1.00000
     66     -33.1391      1.00000
     67     -33.1371      1.00000
     68     -33.1326      1.00000
     69     -33.1307      1.00000
     70     -33.1266      1.00000
     71     -33.1195      1.00000
     72     -33.1170      1.00000
     73     -33.1140      1.00000
     74     -33.1104      1.00000
     75     -33.1104      1.00000
     76     -33.1091      1.00000
     77     -33.1077      1.00000
     78     -33.1048      1.00000
     79     -33.0973      1.00000
     80     -33.0966      1.00000
     81     -33.0963      1.00000
     82     -33.0935      1.00000
     83     -33.0924      1.00000
     84     -33.0914      1.00000
     85     -33.0882      1.00000
     86     -33.0853      1.00000
     87     -33.0796      1.00000
     88     -33.0782      1.00000
     89     -33.0594      1.00000
     90     -33.0554      1.00000
     91     -33.0534      1.00000
     92     -33.0501      1.00000
     93     -33.0487      1.00000
     94     -33.0420      1.00000
     95     -33.0414      1.00000
     96     -33.0380      1.00000
     97     -33.0355      1.00000
     98     -33.0271      1.00000
     99     -33.0254      1.00000
    100     -33.0197      1.00000
    101     -33.0077      1.00000
    102     -33.0053      1.00000
    103     -32.9964      1.00000
    104     -32.9953      1.00000
    105     -32.9920      1.00000
    106     -32.9917      1.00000
    107     -32.9886      1.00000
    108     -32.9817      1.00000
    109     -32.9804      1.00000
    110     -32.9768      1.00000
    111     -32.9755      1.00000
    112     -32.9704      1.00000
    113     -32.9648      1.00000
    114     -32.9630      1.00000
    115     -32.9590      1.00000
    116     -32.9579      1.00000
    117     -32.9576      1.00000
    118     -32.9573      1.00000
    119     -32.9475      1.00000
    120     -32.9408      1.00000
    121     -32.9360      1.00000
    122     -32.9283      1.00000
    123     -32.9180      1.00000
    124     -32.9166      1.00000
    125     -32.9160      1.00000
    126     -32.9134      1.00000
    127     -32.9068      1.00000
    128     -32.9067      1.00000
    129     -32.9001      1.00000
    130     -32.8324      1.00000
    131     -32.8109      1.00000
    132     -32.7999      1.00000
    133     -32.7647      1.00000
    134     -32.7552      1.00000
    135     -32.7166      1.00000
    136     -32.6991      1.00000
    137     -32.6553      1.00000
    138     -32.6529      1.00000
    139     -32.6429      1.00000
    140     -32.6323      1.00000
    141     -17.2058      1.00000
    142     -16.8382      1.00000
    143     -16.8261      1.00000
    144     -16.8031      1.00000
    145     -16.7481      1.00000
    146     -16.6192      1.00000
    147     -16.5897      1.00000
    148     -16.5854      1.00000
    149     -16.5445      1.00000
    150     -16.5269      1.00000
    151     -16.4528      1.00000
    152     -16.3055      1.00000
    153     -16.3053      1.00000
    154     -16.2471      1.00000
    155     -16.1764      1.00000
    156     -16.0958      1.00000
    157     -16.0076      1.00000
    158     -16.0025      1.00000
    159     -15.9949      1.00000
    160     -15.9759      1.00000
    161     -15.9755      1.00000
    162     -15.9627      1.00000
    163     -15.9608      1.00000
    164     -15.9580      1.00000
    165     -15.9451      1.00000
    166     -15.9292      1.00000
    167     -15.9254      1.00000
    168     -15.9186      1.00000
    169     -15.9063      1.00000
    170     -15.9034      1.00000
    171     -15.8961      1.00000
    172     -15.8892      1.00000
    173     -15.8833      1.00000
    174     -15.8766      1.00000
    175     -15.8634      1.00000
    176     -15.8218      1.00000
    177     -15.8079      1.00000
    178     -15.7459      1.00000
    179     -15.7397      1.00000
    180     -15.7126      1.00000
    181     -15.6937      1.00000
    182     -15.6847      1.00000
    183     -15.6725      1.00000
    184     -15.6598      1.00000
    185     -15.6267      1.00000
    186     -15.6243      1.00000
    187     -15.6048      1.00000
    188     -15.5956      1.00000
    189     -15.5939      1.00000
    190     -15.5780      1.00000
    191     -15.5608      1.00000
    192     -15.5559      1.00000
    193     -15.5507      1.00000
    194     -15.5403      1.00000
    195     -15.5358      1.00000
    196     -15.5230      1.00000
    197     -15.5128      1.00000
    198     -15.4936      1.00000
    199     -15.4902      1.00000
    200     -15.4733      1.00000
    201     -15.4689      1.00000
    202     -15.4222      1.00000
    203     -15.4100      1.00000
    204     -15.3856      1.00000
    205     -15.3739      1.00000
    206     -15.3733      1.00000
    207     -15.0321      1.00000
    208     -15.0164      1.00000
    209     -14.8160      1.00000
    210     -14.6270      1.00000
    211     -14.6159      1.00000
    212     -14.4934      1.00000
    213      -3.0525      1.00000
    214      -3.0439      1.00000
    215      -3.0297      1.00000
    216      -3.0241      1.00000
    217      -3.0227      1.00000
    218      -3.0101      1.00000
    219      -2.9835      1.00000
    220      -2.9763      1.00000
    221      -2.9737      1.00000
    222      -2.9496      1.00000
    223      -2.9481      1.00000
    224      -2.9347      1.00000
    225      -2.9196      1.00000
    226      -2.9138      1.00000
    227      -2.8875      1.00000
    228      -2.8656      1.00000
    229      -2.8369      1.00000
    230      -2.8219      1.00000
    231      -2.8075      1.00000
    232      -2.7115      1.00000
    233      -2.7059      1.00000
    234      -2.5726      1.00000
    235      -2.5481      1.00000
    236      -2.4314      1.00000
    237      -2.3862      1.00000
    238      -2.3844      1.00000
    239      -2.3830      1.00000
    240      -2.3784      1.00000
    241      -2.2850      1.00000
    242      -2.2258      1.00000
    243      -2.2251      1.00000
    244      -2.2221      1.00000
    245      -2.0881      1.00000
    246      -2.0307      1.00000
    247      -1.9874      1.00000
    248      -1.9530      1.00000
    249      -1.9479      1.00000
    250      -1.9467      1.00000
    251      -1.9385      1.00000
    252      -1.9269      1.00000
    253      -1.9241      1.00000
    254      -1.9186      1.00000
    255      -1.9096      1.00000
    256      -1.9060      1.00000
    257      -1.9019      1.00000
    258      -1.8796      1.00000
    259      -1.8788      1.00000
    260      -1.8433      1.00000
    261      -1.8160      1.00000
    262      -1.8154      1.00000
    263      -1.8143      1.00000
    264      -1.7980      1.00000
    265      -1.7686      1.00000
    266      -1.7579      1.00000
    267      -1.7335      1.00000
    268      -1.6899      1.00000
    269      -1.6582      1.00000
    270      -1.6529      1.00000
    271      -1.6347      1.00000
    272      -1.6310      1.00000
    273      -1.6232      1.00000
    274      -1.5037      1.00000
    275      -1.4553      1.00000
    276      -1.4351      1.00000
    277      -1.4065      1.00000
    278      -1.3781      1.00000
    279      -1.3698      1.00000
    280      -1.3518      1.00000
    281      -1.3321      1.00000
    282      -1.3175      1.00000
    283      -1.2874      1.00000
    284      -1.2859      1.00000
    285      -1.2735      1.00000
    286      -1.2684      1.00000
    287      -1.2550      1.00000
    288      -1.2468      1.00000
    289      -1.2300      1.00000
    290      -1.2226      1.00000
    291      -1.2195      1.00000
    292      -1.2149      1.00000
    293      -1.1935      1.00000
    294      -1.1800      1.00000
    295      -1.1667      1.00000
    296      -1.1443      1.00000
    297      -1.1431      1.00000
    298      -1.1370      1.00000
    299      -1.1212      1.00000
    300      -1.1187      1.00000
    301      -1.0859      1.00000
    302      -1.0795      1.00000
    303      -1.0784      1.00000
    304      -1.0688      1.00000
    305      -1.0429      1.00000
    306      -1.0385      1.00000
    307      -1.0367      1.00000
    308      -1.0280      1.00000
    309      -1.0139      1.00000
    310      -1.0064      1.00000
    311      -0.9951      1.00000
    312      -0.9873      1.00000
    313      -0.9301      1.00000
    314      -0.9120      1.00000
    315      -0.9103      1.00000
    316      -0.8850      1.00000
    317      -0.8675      1.00000
    318      -0.8217      1.00000
    319      -0.8204      1.00000
    320      -0.7623      1.00000
    321      -0.7369      1.00000
    322      -0.6909      1.00000
    323      -0.5867      1.00000
    324      -0.5720      1.00000
    325      -0.5597      1.00000
    326      -0.3518      1.00000
    327      -0.2711      1.00000
    328      -0.2465      1.00000
    329      -0.2404      1.00000
    330      -0.2190      1.00000
    331      -0.2092      1.00000
    332      -0.1805      1.00000
    333      -0.1660      1.00000
    334      -0.1369      1.00000
    335      -0.1293      1.00000
    336      -0.1268      1.00000
    337      -0.1233      1.00000
    338      -0.1214      1.00000
    339      -0.1149      1.00000
    340      -0.0973      1.00000
    341      -0.0359      1.00000
    342      -0.0143      1.00000
    343       0.0167      1.00000
    344       0.0408      1.00000
    345       0.0944      1.00000
    346       0.1591      1.00000
    347       0.2072      1.00000
    348       0.3380      1.00000
    349       0.3797      1.00000
    350       0.3981      1.00000
    351       0.4267      1.00000
    352       0.4465      1.00000
    353       0.4487      1.00000
    354       0.4519      1.00000
    355       0.4521      1.00000
    356       0.4688      1.00000
    357       0.4880      1.00000
    358       0.4923      1.00000
    359       0.5383      1.00000
    360       0.5459      1.00000
    361       0.5559      1.00000
    362       0.5709      1.00000
    363       0.5893      1.00000
    364       0.6191      1.00000
    365       0.6682      1.00000
    366       0.6971      1.00000
    367       0.7150      1.00000
    368       0.7181      1.00000
    369       0.7893      1.00000
    370       0.7950      1.00000
    371       0.7975      1.00000
    372       0.8673      1.00000
    373       0.8718      1.00000
    374       0.9291      1.00000
    375       0.9698      1.00000
    376       1.0779      1.00000
    377       1.1000      1.00000
    378       1.1393      1.00000
    379       1.1682      1.00000
    380       1.1735      1.00000
    381       1.1762      1.00000
    382       1.2002      1.00000
    383       1.2357      1.00000
    384       1.2609      1.00000
    385       1.2616      1.00000
    386       1.2645      1.00000
    387       1.2718      1.00000
    388       1.2836      1.00000
    389       1.3002      1.00000
    390       1.3220      1.00000
    391       1.3240      1.00000
    392       1.3292      1.00000
    393       1.3309      1.00000
    394       1.3590      1.00000
    395       1.3770      1.00000
    396       1.3812      1.00000
    397       1.3910      1.00000
    398       1.4159      1.00000
    399       1.4524      1.00000
    400       1.4713      1.00000
    401       1.4768      1.00000
    402       1.5089      1.00000
    403       1.5462      1.00000
    404       1.5515      1.00000
    405       1.5829      1.00000
    406       1.5972      1.00000
    407       1.6273      1.00000
    408       1.6925      1.00000
    409       1.7017      1.00000
    410       1.7245      1.00000
    411       1.7769      1.00000
    412       1.8534      1.00000
    413       1.8655      1.00000
    414       1.9093      1.00000
    415       1.9114      1.00000
    416       1.9220      1.00000
    417       2.0001      1.00000
    418       2.0063      1.00000
    419       2.0137      1.00000
    420       2.0476      1.00000
    421       2.0940      1.00000
    422       2.0995      1.00000
    423       2.1207      1.00000
    424       2.1453      1.00000
    425       4.6844      0.00000
    426       4.7193      0.00000
    427       4.7542      0.00000
    428       4.7822      0.00000
    429       5.9118      0.00000
    430       6.2692      0.00000
    431       6.3734      0.00000
    432       6.7136      0.00000
    433       6.8096      0.00000
    434       6.8368      0.00000
    435       6.8512      0.00000
    436       6.8855      0.00000
    437       6.9080      0.00000
    438       6.9251      0.00000
    439       6.9259      0.00000
    440       6.9277      0.00000
    441       6.9962      0.00000
    442       7.0220      0.00000
    443       7.0278      0.00000
    444       7.0301      0.00000
    445       7.0423      0.00000
    446       7.0590      0.00000
    447       7.0793      0.00000
    448       7.0905      0.00000
    449       7.1170      0.00000
    450       7.1324      0.00000
    451       7.1341      0.00000
    452       7.1518      0.00000
    453       7.1567      0.00000
    454       7.1574      0.00000
    455       7.1920      0.00000
    456       7.2075      0.00000
    457       7.2174      0.00000
    458       7.2609      0.00000
    459       7.2617      0.00000
    460       7.2650      0.00000
    461       7.2714      0.00000
    462       7.2866      0.00000
    463       7.2877      0.00000
    464       7.3197      0.00000
    465       7.3409      0.00000
    466       7.3460      0.00000
    467       7.3467      0.00000
    468       7.3779      0.00000
    469       7.3917      0.00000
    470       7.4235      0.00000
    471       7.4403      0.00000
    472       7.4486      0.00000
    473       7.4591      0.00000
    474       7.4619      0.00000
    475       7.4669      0.00000
    476       7.4928      0.00000
    477       7.4974      0.00000
    478       7.5024      0.00000
    479       7.5087      0.00000
    480       7.5103      0.00000
    481       7.5144      0.00000
    482       7.5216      0.00000
    483       7.5387      0.00000
    484       7.5642      0.00000
    485       7.5722      0.00000
    486       7.6014      0.00000
    487       7.6614      0.00000
    488       7.6787      0.00000
    489       7.7070      0.00000
    490       7.7322      0.00000
    491       7.7641      0.00000
    492       7.7663      0.00000
    493       7.7686      0.00000
    494       7.7868      0.00000
    495       7.7896      0.00000
    496       7.8674      0.00000
    497       7.8729      0.00000
    498       7.8962      0.00000
    499       7.9042      0.00000
    500       7.9108      0.00000
    501       7.9185      0.00000
    502       7.9482      0.00000
    503       7.9951      0.00000
    504       8.0112      0.00000
    505       8.0499      0.00000
    506       8.0643      0.00000
    507       8.1572      0.00000
    508       8.1908      0.00000
    509       8.2060      0.00000
    510       8.2633      0.00000
    511       8.2635      0.00000
    512       8.3106      0.00000
    513       8.3291      0.00000
    514       8.3527      0.00000
    515       8.3540      0.00000
    516       8.3618      0.00000
    517       8.3972      0.00000
    518       8.4029      0.00000
    519       8.4053      0.00000
    520       8.4179      0.00000
    521       8.4245      0.00000
    522       8.4428      0.00000
    523       8.4707      0.00000
    524       8.4905      0.00000
    525       8.4975      0.00000
    526       8.5341      0.00000
    527       8.6152      0.00000
    528       8.6214      0.00000
    529       8.6646      0.00000
    530       8.6708      0.00000
    531       8.6888      0.00000
    532       8.7460      0.00000
    533       8.7761      0.00000
    534       8.7815      0.00000
    535       8.8489      0.00000
    536       8.9211      0.00000
    537       9.0735      0.00000
    538       9.0884      0.00000
    539       9.1130      0.00000
    540       9.1375      0.00000
    541       9.1406      0.00000
    542       9.2112      0.00000
    543       9.2194      0.00000
    544       9.2564      0.00000
    545       9.2846      0.00000
    546       9.6017      0.00000
    547       9.6384      0.00000
    548       9.7012      0.00000
    549       9.7463      0.00000
    550       9.7606      0.00000
    551       9.7715      0.00000
    552       9.7800      0.00000
    553       9.8123      0.00000
    554       9.8283      0.00000
    555       9.8447      0.00000
    556       9.8455      0.00000
    557       9.8534      0.00000
    558       9.8942      0.00000
    559       9.9603      0.00000
    560       9.9982      0.00000
    561      10.0142      0.00000
    562      10.0385      0.00000
    563      10.0425      0.00000
    564      10.0522      0.00000
    565      10.0670      0.00000
    566      10.0841      0.00000
    567      10.1090      0.00000
    568      10.1521      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
 -4.753 -19.266   0.013   0.011   0.000  -0.016  -0.011  -0.000
-19.266   7.222   0.007   0.003   0.000   0.002   0.002   0.000
  0.013   0.007 -23.170   0.012  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.012 -23.232  -0.000  -0.010   7.604   0.000
  0.000   0.000  -0.000  -0.000 -23.242   0.000   0.000   7.611
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007  -0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009  -0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012  -0.000  -0.017  -0.011  -0.000
-19.264   7.220   0.006   0.002   0.000   0.002   0.002   0.000
  0.015   0.006 -23.169   0.012  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.012 -23.231  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.240   0.000   0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.364  -0.000
 -0.000   0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007  -0.000   0.007  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008  -0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000  -0.000  -0.038  -0.003  -0.000  -0.002   0.193  -0.196  -0.001  -0.151   0.001  -0.118   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.015   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.069   0.001   0.147  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193  -0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000  -0.000  -0.000  -0.000  -0.084  -0.000  -0.000   0.207  -0.001   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.000  -0.001   2.826  -0.005   0.004   0.196   0.012  -1.674   0.003  -0.003
  0.015   0.193  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.901  -0.258  -0.002  -0.528   0.003  -2.423   0.148
 -0.007  -0.196   0.015   0.013  -0.000   0.069   0.033  -0.000   0.004  -0.258   8.561   0.004   0.234  -0.003   0.147  -5.554
 -0.000  -0.001   0.000  -0.000   0.051   0.001  -0.000   0.319   0.196  -0.002   0.004   3.294   0.001  -0.122   0.002  -0.003
 -0.021  -0.151   0.032   0.056  -0.000   0.147   0.275  -0.001   0.012  -0.528   0.234   0.001   9.922  -0.008   0.335  -0.140
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.674   0.003  -0.003  -0.122  -0.008   0.994  -0.002   0.002
 -0.013  -0.118   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.423   0.147   0.002   0.335  -0.002   1.526  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.018   0.000  -0.003   0.148  -5.554  -0.003  -0.140   0.002  -0.091   3.649
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.003  -2.091  -0.000   0.077  -0.001   0.002
  0.019   0.084  -0.026  -0.050   0.000  -0.093  -0.194   0.001  -0.008   0.335  -0.140  -0.000  -6.531   0.005  -0.222   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.319   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.239   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.192
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.318   1.620  10.167
   32        2.229   6.318   1.619  10.167
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.558   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.558   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.651  57.034 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1236: real time    0.1252
    FORLOC:  cpu time    0.0325: real time    0.0326
    FORHF :  cpu time  117.1923: real time  121.1455
    FORNL :  cpu time    0.8352: real time    0.8498
    STRESS:  cpu time    2.6396: real time    2.7339
    FORCOR:  cpu time    0.3531: real time    0.3560
    FORHAR:  cpu time    0.0465: real time    0.0466
    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  -21675.36414-21531.70696-14632.24306    -2.08701     1.06404     2.73426
  Hartree  7186.15645  7208.84590 11744.69221    -1.10065     0.58284     1.50615
  E(xc)   -3309.34430 -3309.55966 -3308.25825    -0.00181     0.00125     0.00313
  Local     166.55771    38.37054-11326.12403     3.10040    -1.63970    -4.23425
  n-local -1025.19029 -1019.63600 -1022.46873     0.02526    -0.02364    -0.05440
  augment  2313.44119  2309.65493  2305.16848    -0.00825     0.00910     0.02397
  Kinetic 15846.77287 15812.39161 15745.00204     0.09539     0.01383     0.05362
  Fock    -2678.04986 -2678.76069 -2680.30257     0.01799    -0.03157    -0.04515
  -------------------------------------------------------------------------------------
  Total      -5.77715    -1.15710    -5.29067     0.04133    -0.02385    -0.01268
  in kB      -7.53854    -1.50989    -6.90373     0.05393    -0.03112    -0.01655
  external pressure =       -5.32 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
 -----------------------------------------------------------------------------------------------
   0.508E-01 0.107E+03 -.378E+02   -.555E-01 -.107E+03 0.381E+02   -.142E-02 -.121E+01 -.397E+00   0.616E-02 -.168E-01 0.423E-02
   -.191E+00 -.107E+03 -.377E+02   0.195E+00 0.107E+03 0.380E+02   0.495E-02 0.121E+01 -.396E+00   -.353E-02 0.152E-01 0.408E-02
   0.134E+03 0.148E+00 -.224E+02   -.134E+03 -.145E+00 0.221E+02   0.363E+00 0.612E-02 -.355E+00   0.638E-02 -.205E-03 0.573E-02
   0.234E+02 0.490E+02 0.188E+00   -.235E+02 -.488E+02 -.225E+00   -.984E-01 0.188E+00 0.734E-01   0.751E-02 0.682E-03 -.829E-03
   0.232E+02 -.488E+02 0.291E+00   -.233E+02 0.486E+02 -.313E+00   -.893E-01 -.187E+00 0.773E-01   -.241E-02 0.307E-02 0.145E-03
   -.134E+03 -.210E+00 -.223E+02   0.134E+03 0.203E+00 0.219E+02   -.361E+00 -.866E-02 -.354E+00   -.798E-02 0.195E-02 0.293E-02
   -.231E+02 0.487E+02 0.332E+00   0.232E+02 -.485E+02 -.351E+00   0.964E-01 0.184E+00 0.780E-01   -.460E-02 -.186E-02 -.160E-02
   -.233E+02 -.490E+02 0.290E+00   0.234E+02 0.489E+02 -.326E+00   0.997E-01 -.189E+00 0.747E-01   -.114E-01 0.144E-02 -.205E-02
   0.121E+00 -.202E+03 -.978E+02   -.145E+00 0.202E+03 0.993E+02   0.325E-02 -.899E+00 0.251E+01   0.249E-02 -.326E-02 0.262E-02
   0.240E-01 0.202E+03 -.978E+02   -.111E-01 -.202E+03 0.994E+02   0.146E-02 0.895E+00 0.252E+01   0.253E-02 0.667E-02 -.467E-02
   -.204E+00 -.224E-01 -.123E+02   0.199E+00 0.258E-01 0.130E+02   -.282E-02 -.140E-02 0.262E+00   0.620E-03 -.224E-02 0.307E-01
   0.477E+02 -.462E+02 -.497E+02   -.479E+02 0.461E+02 0.493E+02   -.210E+00 -.877E-01 -.364E+00   0.411E-02 0.367E-02 0.898E-03
   0.484E+02 0.456E+02 -.500E+02   -.487E+02 -.455E+02 0.496E+02   -.731E-01 0.374E-01 -.375E+00   0.396E-02 -.463E-02 0.641E-02
   0.143E+02 -.264E-01 -.176E+02   -.143E+02 0.181E-01 0.175E+02   -.915E-01 0.103E-02 -.124E+00   -.744E-03 -.198E-02 -.533E-02
   -.485E+02 -.457E+02 -.500E+02   0.487E+02 0.455E+02 0.496E+02   0.647E-01 -.371E-01 -.371E+00   -.697E-02 0.701E-02 0.676E-02
   -.478E+02 0.463E+02 -.498E+02   0.481E+02 -.462E+02 0.494E+02   0.194E+00 0.882E-01 -.370E+00   -.786E-02 -.242E-02 -.577E-03
   -.148E+02 -.184E+00 -.175E+02   0.148E+02 0.194E+00 0.174E+02   0.736E-01 -.222E-02 -.124E+00   0.132E-03 0.575E-03 -.222E-02
   0.300E+02 -.503E+02 0.657E+01   -.305E+02 0.498E+02 -.608E+01   -.522E+00 -.379E+00 0.193E+00   0.874E-02 0.336E-02 0.252E-02
   0.298E+02 0.504E+02 0.751E+01   -.303E+02 -.499E+02 -.698E+01   -.471E+00 0.416E+00 0.234E+00   0.109E-01 -.804E-02 0.402E-04
   0.598E+01 0.237E+00 0.109E+02   -.605E+01 -.238E+00 -.109E+02   -.100E+00 0.419E-01 0.192E-01   -.826E-02 -.494E-02 -.995E-03
   0.375E+00 -.200E+02 0.465E+01   -.380E+00 0.198E+02 -.453E+01   -.251E-01 -.205E+00 0.806E-01   0.212E-02 -.477E-03 -.338E-02
   -.197E+00 0.202E+02 0.463E+01   0.205E+00 -.200E+02 -.451E+01   0.235E-01 0.207E+00 0.814E-01   -.110E-02 -.476E-02 -.494E-02
   0.646E+00 -.283E+00 0.761E+01   -.645E+00 0.288E+00 -.755E+01   0.510E-01 -.209E-01 0.986E-01   -.482E-02 -.105E-02 0.285E-02
   -.298E+02 -.504E+02 0.759E+01   0.303E+02 0.499E+02 -.706E+01   0.469E+00 -.417E+00 0.239E+00   -.457E-02 0.942E-02 -.469E-02
   -.300E+02 0.504E+02 0.662E+01   0.304E+02 -.499E+02 -.613E+01   0.531E+00 0.379E+00 0.194E+00   -.187E-01 -.976E-03 -.239E-03
   -.611E+01 -.210E+00 0.109E+02   0.619E+01 0.211E+00 -.109E+02   0.122E+00 -.236E-01 0.244E-01   -.360E-02 0.259E-02 -.631E-02
   0.149E+03 0.197E+00 0.222E+03   -.149E+03 -.188E+00 -.221E+03   0.638E+00 0.129E-01 0.114E+01   -.285E-02 0.143E-02 -.445E-02
   0.380E+02 0.598E+02 0.269E+02   -.380E+02 -.597E+02 -.271E+02   -.569E-01 -.691E-01 -.239E+00   0.382E-02 -.538E-03 -.166E-02
   0.379E+02 -.602E+02 0.272E+02   -.380E+02 0.601E+02 -.274E+02   -.498E-01 0.591E-01 -.238E+00   0.841E-02 -.167E-02 -.194E-02
   0.272E-02 0.162E+00 0.502E+02   -.310E-03 -.162E+00 -.497E+02   -.179E-02 0.969E-03 0.692E+00   -.300E-02 0.113E-02 -.121E-01
   0.190E+00 0.218E+02 0.162E+02   -.192E+00 -.219E+02 -.162E+02   -.609E-02 0.221E-01 0.373E-01   -.256E-02 0.358E-02 -.571E-02
   0.243E+00 -.215E+02 0.161E+02   -.235E+00 0.216E+02 -.161E+02   0.566E-02 -.117E-01 0.358E-01   -.302E-02 -.545E-02 -.251E-03
   -.149E+03 -.183E+00 0.222E+03   0.149E+03 0.167E+00 -.221E+03   -.639E+00 -.121E-01 0.113E+01   0.550E-02 0.813E-03 -.371E-02
   -.381E+02 0.600E+02 0.272E+02   0.381E+02 -.600E+02 -.274E+02   0.489E-01 -.625E-01 -.237E+00   -.394E-02 -.753E-04 -.380E-02
   -.381E+02 -.599E+02 0.268E+02   0.381E+02 0.598E+02 -.270E+02   0.566E-01 0.696E-01 -.241E+00   -.238E-02 0.203E-03 -.376E-02
   -.757E-02 0.711E-01 -.111E+03   0.124E-01 -.789E-01 0.112E+03   -.515E-02 0.481E-02 -.691E+00   0.933E-03 0.138E-02 0.222E-01
   0.469E+00 0.366E+02 0.766E+02   -.525E+00 -.360E+02 -.834E+02   0.504E-01 -.512E+00 0.588E+01   -.457E-03 -.106E-01 0.850E-02
   -.616E+00 -.365E+02 0.766E+02   0.679E+00 0.359E+02 -.834E+02   -.591E-01 0.516E+00 0.588E+01   0.347E-02 0.800E-02 0.857E-02
   0.370E+02 0.438E+00 0.831E+02   -.363E+02 -.499E+00 -.913E+02   -.553E+00 0.520E-01 0.718E+01   0.701E-02 0.282E-02 0.252E-02
   0.397E+01 0.166E+02 0.870E+02   -.321E+01 -.166E+02 -.940E+02   -.662E+00 -.415E-01 0.613E+01   0.883E-03 0.141E-02 0.449E-02
   0.371E+01 -.158E+02 0.868E+02   -.292E+01 0.157E+02 -.938E+02   -.684E+00 0.115E+00 0.612E+01   0.154E-02 -.263E-03 0.326E-02
   -.370E+02 -.433E+00 0.830E+02   0.364E+02 0.496E+00 -.912E+02   0.550E+00 -.562E-01 0.717E+01   -.755E-02 -.261E-03 0.474E-02
   -.384E+01 0.159E+02 0.868E+02   0.306E+01 -.157E+02 -.938E+02   0.677E+00 -.118E+00 0.612E+01   -.237E-02 -.810E-03 0.524E-02
   -.401E+01 -.167E+02 0.870E+02   0.325E+01 0.166E+02 -.941E+02   0.658E+00 0.392E-01 0.614E+01   -.315E-02 -.200E-02 0.530E-02
   0.315E+00 -.311E+03 -.214E+03   -.368E+00 0.328E+03 0.230E+03   0.514E-01 -.155E+02 -.140E+02   -.417E-02 0.432E-03 -.122E-02
   -.260E+00 0.311E+03 -.214E+03   0.299E+00 -.329E+03 0.230E+03   -.415E-01 0.155E+02 -.140E+02   0.653E-02 -.313E-03 0.628E-03
   -.140E-02 0.562E-01 -.120E+03   -.474E-02 -.613E-01 0.128E+03   0.401E-02 0.480E-02 -.668E+01   0.176E-02 -.110E-02 -.216E-02
   0.656E+02 -.203E+02 -.105E+03   -.677E+02 0.192E+02 0.112E+03   0.184E+01 0.972E+00 -.602E+01   0.498E-02 0.427E-02 0.349E-02
   0.659E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.186E+01 -.991E+00 -.599E+01   0.159E-03 -.228E-02 0.212E-02
   0.443E+01 0.991E-01 -.995E+02   -.437E+01 -.114E+00 0.106E+03   -.534E-01 0.124E-01 -.597E+01   0.182E-03 0.338E-03 0.423E-02
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.188E+02 0.111E+03   -.186E+01 0.996E+00 -.599E+01   -.101E-02 0.398E-02 0.404E-02
   -.656E+02 0.205E+02 -.105E+03   0.677E+02 -.194E+02 0.112E+03   -.183E+01 -.956E+00 -.600E+01   -.437E-02 -.315E-02 0.551E-02
   -.439E+01 -.314E-01 -.997E+02   0.433E+01 0.351E-01 0.107E+03   0.557E-01 -.229E-02 -.599E+01   -.168E-02 -.104E-02 0.433E-02
   -.110E-01 0.677E-02 0.150E+03   0.912E-02 -.746E-02 -.151E+03   -.239E-04 -.120E-03 0.152E+01   0.227E-02 0.986E-03 -.353E-01
   0.525E-01 0.497E+02 -.746E+02   -.638E-01 -.499E+02 0.817E+02   0.788E-02 0.171E+00 -.620E+01   0.199E-02 -.110E-02 0.273E-02
   -.974E-01 -.497E+02 -.746E+02   0.101E+00 0.499E+02 0.817E+02   -.235E-02 -.173E+00 -.620E+01   0.110E-03 -.140E-03 0.220E-02
   0.401E+02 0.104E+00 -.467E+02   -.392E+02 -.115E+00 0.507E+02   -.732E+00 0.993E-02 -.348E+01   0.375E-02 0.555E-03 -.171E-02
   0.159E+02 0.143E+02 -.937E+02   -.163E+02 -.141E+02 0.101E+03   0.337E+00 -.210E+00 -.654E+01   0.887E-02 -.660E-02 0.131E-02
   0.156E+02 -.143E+02 -.938E+02   -.159E+02 0.140E+02 0.101E+03   0.308E+00 0.212E+00 -.656E+01   0.103E-01 0.901E-02 -.135E-02
   -.401E+02 -.395E-01 -.468E+02   0.392E+02 0.457E-01 0.508E+02   0.728E+00 -.634E-02 -.349E+01   -.447E-02 0.102E-02 -.108E-02
   -.155E+02 0.144E+02 -.938E+02   0.159E+02 -.142E+02 0.101E+03   -.299E+00 -.206E+00 -.657E+01   -.102E-01 -.875E-02 0.755E-03
   -.157E+02 -.144E+02 -.937E+02   0.161E+02 0.142E+02 0.101E+03   -.328E+00 0.205E+00 -.655E+01   -.107E-01 0.650E-02 0.176E-02
   0.265E+03 0.171E+00 0.123E+03   -.283E+03 -.223E+00 -.136E+03   0.155E+02 0.457E-01 0.107E+02   0.577E-02 -.409E-03 0.112E-02
   0.300E+02 0.372E+02 0.103E+03   -.306E+02 -.366E+02 -.110E+03   0.484E+00 -.505E+00 0.674E+01   0.265E-02 -.466E-02 0.104E-02
   0.298E+02 -.378E+02 0.103E+03   -.303E+02 0.372E+02 -.110E+03   0.454E+00 0.462E+00 0.675E+01   0.625E-02 0.309E-02 0.754E-03
   0.327E-01 -.519E-02 0.780E+02   -.302E-01 0.601E-02 -.818E+02   -.103E-02 -.146E-02 0.336E+01   -.200E-02 0.825E-03 0.466E-03
   0.101E+00 0.289E+02 0.101E+03   -.105E+00 -.301E+02 -.108E+03   0.632E-02 0.986E+00 0.633E+01   -.296E-02 0.342E-02 0.408E-02
   -.596E-01 -.290E+02 0.101E+03   0.760E-01 0.301E+02 -.108E+03   -.143E-01 -.992E+00 0.633E+01   -.111E-02 -.362E-02 0.242E-02
   -.265E+03 -.186E+00 0.123E+03   0.283E+03 0.236E+00 -.136E+03   -.155E+02 -.451E-01 0.107E+02   -.349E-02 0.175E-02 0.923E-03
   -.300E+02 0.377E+02 0.103E+03   0.305E+02 -.372E+02 -.110E+03   -.464E+00 -.471E+00 0.675E+01   -.212E-02 -.488E-02 0.211E-02
   -.301E+02 -.372E+02 0.103E+03   0.307E+02 0.366E+02 -.110E+03   -.491E+00 0.501E+00 0.675E+01   -.883E-03 0.381E-02 0.162E-02
   0.304E+02 -.365E+02 0.146E+03   -.299E+02 0.365E+02 -.153E+03   -.384E+00 -.227E-01 0.629E+01   0.614E-02 0.601E-02 -.217E-02
   0.306E+02 0.362E+02 0.145E+03   -.302E+02 -.362E+02 -.152E+03   -.365E+00 -.895E-02 0.621E+01   0.207E-02 -.646E-02 0.206E-04
   0.806E+01 0.246E+00 0.109E+03   -.786E+01 -.269E+00 -.116E+03   -.195E+00 0.212E-01 0.621E+01   0.183E-01 -.983E-03 0.428E-04
   0.556E-01 -.796E+01 0.112E+03   -.590E-01 0.786E+01 -.119E+03   -.782E-03 0.777E-01 0.638E+01   0.246E-02 0.678E-02 -.491E-02
   0.386E-01 0.774E+01 0.112E+03   -.355E-01 -.762E+01 -.119E+03   0.106E-02 -.982E-01 0.639E+01   -.369E-02 -.711E-02 -.502E-02
   0.392E-01 -.285E+00 0.106E+03   -.276E-01 0.309E+00 -.114E+03   -.959E-02 -.199E-01 0.626E+01   -.576E-03 -.106E-02 -.832E-02
   -.307E+02 -.362E+02 0.145E+03   0.303E+02 0.362E+02 -.152E+03   0.359E+00 0.842E-02 0.620E+01   -.991E-03 0.832E-02 -.164E-02
   -.305E+02 0.366E+02 0.146E+03   0.300E+02 -.366E+02 -.153E+03   0.382E+00 0.267E-01 0.629E+01   -.348E-02 -.586E-02 -.178E-02
   -.807E+01 -.174E+00 0.109E+03   0.786E+01 0.191E+00 -.116E+03   0.200E+00 -.145E-01 0.621E+01   -.169E-01 -.854E-03 -.434E-03
   0.222E+02 -.466E+00 -.112E+03   -.223E+02 0.515E+00 0.122E+03   0.885E-01 -.424E-01 -.869E+01   0.459E-02 0.134E-02 -.118E-01
   0.738E+01 0.116E+02 -.838E+02   -.723E+01 -.107E+02 0.902E+02   -.134E+00 -.771E+00 -.565E+01   0.396E-02 -.533E-02 0.139E-02
   0.728E+01 -.127E+02 -.839E+02   -.712E+01 0.119E+02 0.904E+02   -.148E+00 0.656E+00 -.566E+01   0.640E-02 0.419E-02 0.254E-02
   0.110E-01 0.139E+00 -.110E+03   -.951E-02 -.153E+00 0.119E+03   -.539E-03 0.118E-01 -.771E+01   -.118E-02 0.164E-02 -.849E-02
   0.289E+00 0.593E+01 -.929E+02   -.308E+00 -.554E+01 0.998E+02   0.185E-01 -.336E+00 -.610E+01   -.306E-02 -.659E-02 -.268E-02
   0.409E-01 -.553E+01 -.930E+02   -.365E-01 0.509E+01 0.100E+03   -.386E-02 0.381E+00 -.612E+01   -.241E-03 0.411E-02 -.322E-02
   -.222E+02 0.438E+00 -.112E+03   0.223E+02 -.483E+00 0.122E+03   -.888E-01 0.358E-01 -.869E+01   -.196E-02 0.260E-02 -.126E-01
   -.724E+01 0.126E+02 -.839E+02   0.706E+01 -.118E+02 0.904E+02   0.163E+00 -.673E+00 -.566E+01   -.404E-02 -.627E-02 0.794E-03
   -.730E+01 -.118E+02 -.837E+02   0.714E+01 0.109E+02 0.901E+02   0.146E+00 0.758E+00 -.564E+01   -.265E-02 0.280E-02 -.457E-03
   0.435E+02 -.398E+02 -.136E+03   -.448E+02 0.395E+02 0.143E+03   0.117E+01 0.238E+00 -.625E+01   0.940E-02 0.262E-02 0.904E-03
   0.418E+02 0.394E+02 -.137E+03   -.429E+02 -.391E+02 0.144E+03   0.980E+00 -.263E+00 -.636E+01   0.733E-02 -.172E-02 0.404E-04
   0.838E+01 0.398E+00 -.109E+03   -.902E+01 -.426E+00 0.117E+03   0.559E+00 0.264E-01 -.652E+01   0.806E-02 -.209E-02 0.386E-02
   0.149E+01 -.796E+01 -.119E+03   -.166E+01 0.759E+01 0.127E+03   0.148E+00 0.333E+00 -.709E+01   -.259E-02 -.963E-02 -.487E-02
   -.118E+01 0.798E+01 -.119E+03   0.133E+01 -.761E+01 0.127E+03   -.126E+00 -.333E+00 -.709E+01   -.413E-02 0.990E-02 -.508E-02
   0.539E+00 -.544E-01 -.107E+03   -.579E+00 0.540E-01 0.115E+03   0.363E-01 0.966E-03 -.656E+01   -.242E-02 -.610E-03 -.310E-02
   -.417E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.969E+00 0.258E+00 -.637E+01   -.506E-02 0.222E-02 0.166E-02
   -.434E+02 0.399E+02 -.136E+03   0.447E+02 -.396E+02 0.143E+03   -.115E+01 -.237E+00 -.626E+01   -.457E-02 -.225E-02 0.251E-02
   -.812E+01 -.449E+00 -.109E+03   0.872E+01 0.481E+00 0.117E+03   -.527E+00 -.288E-01 -.650E+01   -.494E-02 0.121E-03 0.391E-02
   0.643E+00 -.416E+02 0.608E+02   -.726E+00 0.430E+02 -.645E+02   0.704E-01 -.129E+01 0.319E+01   0.387E-02 0.855E-02 0.140E-02
   -.677E+00 0.416E+02 0.608E+02   0.748E+00 -.431E+02 -.645E+02   -.625E-01 0.129E+01 0.319E+01   0.391E-02 -.783E-02 0.182E-02
   -.454E+00 0.301E-01 0.103E+03   0.495E+00 -.329E-01 -.110E+03   -.377E-01 0.342E-02 0.624E+01   0.397E-02 -.109E-02 -.576E-02
   0.227E+02 -.201E+02 0.106E+03   -.237E+02 0.208E+02 -.114E+03   0.788E+00 -.655E+00 0.728E+01   0.535E-02 0.622E-02 -.327E-02
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.209E+02 -.114E+03   0.699E+00 0.663E+00 0.732E+01   0.298E-02 -.406E-02 -.553E-02
   0.804E+01 -.235E-01 0.102E+03   -.825E+01 0.244E-01 -.109E+03   0.180E+00 0.784E-03 0.645E+01   0.474E-02 -.125E-02 0.586E-02
   -.220E+02 -.202E+02 0.106E+03   0.228E+02 0.210E+02 -.115E+03   -.690E+00 -.667E+00 0.732E+01   -.764E-02 0.465E-02 -.587E-02
   -.228E+02 0.202E+02 0.106E+03   0.237E+02 -.209E+02 -.114E+03   -.789E+00 0.658E+00 0.729E+01   -.680E-02 -.539E-02 -.236E-02
   -.909E+01 -.981E-01 0.102E+03   0.942E+01 0.104E+00 -.109E+03   -.292E+00 -.437E-02 0.641E+01   -.305E-02 -.753E-03 0.216E-02
 -----------------------------------------------------------------------------------------------
   0.803E-02 -.149E-01 0.144E+02   -.297E-12 -.712E-14 -.270E-12   0.485E-01 0.365E-02 -.253E+01   -.106E-01 -.213E-02 -.605E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00031      5.64025      2.38477         0.001872      0.006542     -0.000059
     -0.00019      9.45481      2.38490        -0.000202     -0.000917     -0.001825
      3.82501      1.88677      2.35069         0.006355      0.001918     -0.008167
      3.77155      5.66629      2.39977        -0.002412     -0.000721     -0.005321
      3.77152      9.42839      2.40013        -0.006491      0.004800     -0.003536
      7.49629      1.88700      2.35086        -0.006502     -0.001304     -0.011992
      7.55019      5.66642      2.40014         0.003773     -0.001664     -0.003641
      7.54985      9.42904      2.39987         0.002564      0.001433     -0.007958
     -0.00294     -0.08087      0.11268        -0.000332     -0.002270     -0.002893
      0.00258      3.85479      0.11232        -0.003145      0.001871     -0.000277
      0.00001      7.54764     -0.01387        -0.000845      0.001606     -0.003937
      3.75396     -0.01023     -0.01704        -0.003452     -0.000963     -0.000062
      3.76352      3.78140     -0.01758        -0.000301     -0.001629      0.000534
      3.77396      7.54696     -0.00425        -0.003621      0.000316     -0.003836
      7.55717     -0.00738     -0.01755         0.001164      0.001947      0.002652
      7.56649      3.78411     -0.01731         0.003391     -0.000907     -0.003506
      7.54776      7.54834     -0.00351         0.004447      0.000331     -0.005581
      1.85115     -0.03066      7.20019         0.002677     -0.001917      0.006267
      1.85698      3.80745      7.20297         0.002383      0.003040      0.002241
      1.88528      7.54939      7.18081         0.001457      0.003440     -0.002919
      5.65726     -0.01656      7.20492         0.001254      0.000093      0.004057
      5.66355      3.78946      7.20479         0.004114     -0.000484      0.005894
      5.66299      7.54659      7.18758         0.004695      0.000580      0.000290
      9.46395     -0.03345      7.20322        -0.000065     -0.001871      0.000434
      9.46989      3.80489      7.20025        -0.003070     -0.000170      0.003975
      9.43824      7.54653      7.18063         0.002183      0.000958     -0.001796
      1.98009      1.88835      4.86945        -0.007550     -0.002697      0.002577
      1.88527      5.66222      4.77557        -0.001320      0.003182     -0.001207
      1.88494      9.43336      4.77538        -0.000596      0.000002     -0.005293
      5.66063      1.88685      4.84496        -0.002139     -0.003187      0.005480
      5.66062      5.65978      4.79281         0.001007      0.005528      0.000361
      5.66068      9.43535      4.79303         0.000278     -0.005565      0.004052
      9.34126      1.88561      4.86948         0.005845      0.001289      0.003460
      9.43642      5.66190      4.77522        -0.000458      0.001566      0.000814
      9.43600      9.43326      4.77526         0.002160     -0.001921      0.001885
      0.00017      1.88706      0.14101        -0.000424     -0.000988     -0.005736
     -0.00115      5.71139      0.36796         0.001282     -0.004429      0.002652
      0.00149      9.38403      0.36804        -0.000766      0.002948      0.002391
      3.80866      1.88650      0.39354        -0.004389      0.001065      0.002467
      3.79828      5.66116      0.42441        -0.000009      0.000296     -0.000733
      3.79587      9.43371      0.42387         0.000887     -0.002565      0.000752
      7.51228      1.88743      0.39352         0.004018     -0.002583      0.003888
      7.52574      5.66147      0.42389        -0.000965      0.001876      0.000754
      7.52320      9.43430      0.42442         0.000013     -0.001708      0.000426
     -0.00434     -0.07158      1.90640         0.002075      0.000280     -0.002948
      0.00372      3.84551      1.90610        -0.002253     -0.001665     -0.001312
     -0.00014      7.54767      1.95230        -0.000006     -0.000741     -0.003118
      3.68651      0.01677      1.99484         0.001453     -0.000833      0.002829
      3.68824      3.75649      1.99491         0.001354      0.000649      0.002277
      3.78066      7.54772      1.98965         0.002652     -0.000070     -0.000161
      7.63278      0.01747      1.99505        -0.001419     -0.001460      0.002639
      7.63448      3.75713      1.99483        -0.001283     -0.000573      0.003414
      7.54088      7.54756      1.98954        -0.002846     -0.000076      0.000526
     -0.00005      1.88699      4.65160         0.000144      0.000102      0.009196
      0.00037      5.64883      4.38424        -0.000757     -0.001039      0.001614
     -0.00038      9.44648      4.38420         0.001421      0.000417      0.002673
      3.79852      1.88692      4.37207         0.002933      0.000157      0.003159
      3.78298      5.67333      4.37618         0.001209      0.002043      0.000927
      3.78223      9.42161      4.37590         0.001875     -0.002565      0.001002
      7.52272      1.88677      4.37210        -0.004559      0.000014      0.003426
      7.53927      5.67311      4.37574        -0.001513      0.002174      0.001104
      7.53846      9.42216      4.37606        -0.002705     -0.002583      0.001136
      1.86857      1.88570      2.79245        -0.000748      0.001037      0.002913
      1.89415      5.68009      2.81373         0.003475     -0.000174      0.001899
      1.89308      9.41697      2.81350         0.006252     -0.001600      0.002978
      5.66063      1.88694      2.79680        -0.000988     -0.000073     -0.001017
      5.66100      5.61279      2.79968         0.000060     -0.000787      0.005089
      5.66041      9.48252      2.79963        -0.001426      0.000109      0.005275
      9.45265      1.88823      2.79243         0.000749     -0.000922      0.002771
      9.42830      5.67845      2.81339        -0.004162      0.001151      0.002355
      9.42718      9.41529      2.81368        -0.003605     -0.000394      0.001675
      1.93409     -0.00605      5.19098        -0.000139      0.006322     -0.001829
      1.93532      3.78061      5.19009         0.001177     -0.006573     -0.000191
      1.89512      7.54803      5.20360        -0.004609      0.000312     -0.000318
      5.65955     -0.00188      5.21441        -0.001689     -0.001811     -0.000659
      5.66149      3.77524      5.21446         0.000147      0.002355      0.000597
      5.66171      7.54719      5.20451        -0.000280      0.000859     -0.002328
      9.38608     -0.00666      5.18998        -0.002040      0.006952     -0.000317
      9.38727      3.78003      5.19090        -0.000043     -0.007565     -0.002481
      9.42656      7.54743      5.20347         0.004040     -0.000311     -0.000375
      1.89423      1.88759      6.77214        -0.000003      0.001259     -0.000403
      1.88182      5.66120      6.77472         0.001653      0.001947     -0.001130
      1.88025      9.43469      6.77472         0.000698     -0.000773      0.000054
      5.66050      1.88663      6.78007        -0.000539      0.000634      0.003768
      5.66166      5.65984      6.77867        -0.000738     -0.001615     -0.002155
      5.66045      9.43477      6.77855        -0.000387      0.002291     -0.002584
      9.42691      1.88635      6.77207        -0.000480     -0.001278     -0.000414
      9.44112      5.66078      6.77460        -0.000399     -0.000356     -0.000161
      9.43955      9.43426      6.77464        -0.001785     -0.002150     -0.000706
      1.88566     -0.05393      9.16258        -0.001015      0.001239     -0.000243
      1.88929      3.82909      9.16214        -0.002351     -0.001686     -0.001879
      1.90108      7.54675      9.15531         0.007800      0.000704     -0.000804
      5.65883     -0.02501      9.17834        -0.001777      0.002953     -0.003977
      5.66227      3.79868      9.17829        -0.000499     -0.002465     -0.003745
      5.66154      7.54730      9.16209        -0.001746      0.000145      0.001259
      9.43190     -0.05493      9.16213         0.001563      0.001467      0.000409
      9.43530      3.82789      9.16234         0.003656     -0.001381      0.001300
      9.42079      7.54883      9.15527        -0.006554     -0.000874     -0.000295
     -0.00147      0.02606      7.55409         0.001788     -0.002300     -0.003081
      0.00106      3.74793      7.55411         0.003144      0.001964     -0.003345
      0.00022      7.54772      7.57223         0.001168      0.000000     -0.002665
      3.77159      0.01226      7.60565        -0.000939     -0.002297     -0.001720
      3.77530      3.76096      7.60546        -0.002214      0.002611      0.000000
      3.77755      7.54769      7.59407        -0.001275      0.000472      0.000435
      7.54591      0.01287      7.60559        -0.001330     -0.002581     -0.000195
      7.54941      3.76129      7.60549        -0.000415      0.002682     -0.001100
      7.54514      7.54725      7.59384         0.000261      0.000100      0.000927
 -----------------------------------------------------------------------------------
    total drift:                                0.028875      0.004968     -0.228204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02044535 eV

  energy  without entropy=    -1173.02044535  energy(sigma->0) =    -1173.02044535
 
 d Force = 0.8797552E-04[ 0.887E-05, 0.167E-03]  d Energy = 0.8124953E-04 0.673E-05
 d Force =-0.6910341E-01[-0.700E-01,-0.682E-01]  d Ewald  =-0.6910104E-01-0.238E-05


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


    POTLOK:  cpu time    2.7956: real time    2.8630


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000081  1 .order   -0.000088   -0.000167   -0.000009
  (g-gl).g = 0.676E-04      g.g   = 0.794E-04  gl.gl    = 0.129E-03
 g(Force)  = 0.794E-04   g(Stress)= 0.000E+00 ortho     = 0.486E-05
 gamma     =   0.52448
 trial     =   2.03788
 opt step  =   2.15210  (harmonic =   2.15210) maximal distance =0.00151769
 next E    = -1173.020452   (d E  =  -0.00009)


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


    WAVPRE:  cpu time    0.0376: real time    0.0619
    FEWALD:  cpu time    0.0033: real time    0.0039

 real space projection operators:
  total allocation   :      26254.88 KBytes
  max/ min on nodes  :       2195.84       2175.55

    ORTHCH:  cpu time    0.3130: real time    0.3330
     LOOP+:  cpu time  377.5361: real time  385.2871


--------------------------------------- Iteration     42(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3154: real time    0.3204
    SETDIJ:  cpu time    2.4218: real time    2.4436
     EDDAV:  cpu time   59.0030: real time   60.1994
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1206: real time    0.1207
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.8632: real time   63.0863

 eigenvalue-minimisations  :  2312
 total energy-change (2. order) : 0.8714516E-05  (-0.1541418E-04)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569966 magnetization       0.8748638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.78700918
  -Hartree energ DENC   =    -26139.70616640
  -exchange      EXHF   =      2657.73133038
  -V(xc)+E(xc)   XCENC  =      3212.53729029
  PAW double counting   =    103454.98661390  -102502.91186202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68776111
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02044127 eV

  energy without entropy =    -1173.02044127  energy(sigma->0) =    -1173.02044127
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     42(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3175: real time    0.3179
    SETDIJ:  cpu time    2.4353: real time    2.4419
     EDDAV:  cpu time   57.5071: real time   58.7253
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2609: real time   61.4860

 eigenvalue-minimisations  :  1656
 total energy-change (2. order) :-0.2319561E-05  (-0.1222803E-05)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569966 magnetization       0.8748638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.78700918
  -Hartree energ DENC   =    -26139.70276980
  -exchange      EXHF   =      2657.73120404
  -V(xc)+E(xc)   XCENC  =      3212.53716828
  PAW double counting   =    103454.87811558  -102502.80428288
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.68999251
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02044359 eV

  energy without entropy =    -1173.02044359  energy(sigma->0) =    -1173.02044359
  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 -72.2281       2 -72.2277       3 -72.4466       4 -72.5273       5 -72.5283
       6 -72.4464       7 -72.5279       8 -72.5271       9 -72.0739      10 -72.0749
      11 -72.2649      12 -72.5175      13 -72.5180      14 -72.5213      15 -72.5170
      16 -72.5167      17 -72.5203      18 -72.4981      19 -72.4983      20 -72.5052
      21 -72.5171      22 -72.5173      23 -72.5016      24 -72.4967      25 -72.4971
      26 -72.5040      27 -72.5532      28 -72.5073      29 -72.5081      30 -72.5559
      31 -72.5202      32 -72.5203      33 -72.5525      34 -72.5075      35 -72.5065
      36 -65.0329      37 -64.1836      38 -64.1829      39 -64.2521      40 -64.2049
      41 -64.2087      42 -64.2511      43 -64.2084      44 -64.2040      45 -63.8957
      46 -63.8969      47 -63.7948      48 -64.2608      49 -64.2601      50 -64.2192
      51 -64.2599      52 -64.2606      53 -64.2198      54 -65.2002      55 -64.1502
      56 -64.1500      57 -64.3592      58 -64.1834      59 -64.1844      60 -64.3591
      61 -64.1840      62 -64.1833      63 -65.1008      64 -64.1906      65 -64.1908
      66 -64.3564      67 -64.1897      68 -64.1901      69 -65.1006      70 -64.1915
      71 -64.1907      72 -64.1819      73 -64.1821      74 -64.1675      75 -64.2053
      76 -64.2057      77 -64.1836      78 -64.1802      79 -64.1812      80 -64.1663
      81 -64.3757      82 -64.2328      83 -64.2356      84 -64.2693      85 -64.2329
      86 -64.2296      87 -64.3744      88 -64.2338      89 -64.2326      90 -64.1673
      91 -64.1618      92 -64.1585      93 -64.1509      94 -64.1516      95 -64.1737
      96 -64.1600      97 -64.1658      98 -64.1572      99 -64.1065     100 -64.1080
     101 -64.1403     102 -64.1786     103 -64.1798     104 -64.1696     105 -64.1788
     106 -64.1777     107 -64.1740
 
 
 
 E-fermi :   2.3971     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3970832942

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5267      1.00000
      2     -58.5079      1.00000
      3     -58.5046      1.00000
      4     -58.5038      1.00000
      5     -58.5021      1.00000
      6     -58.4996      1.00000
      7     -58.4931      1.00000
      8     -58.4900      1.00000
      9     -58.4867      1.00000
     10     -58.4843      1.00000
     11     -58.4817      1.00000
     12     -58.4806      1.00000
     13     -58.4794      1.00000
     14     -58.4766      1.00000
     15     -58.4763      1.00000
     16     -58.4754      1.00000
     17     -58.4737      1.00000
     18     -58.4687      1.00000
     19     -58.4675      1.00000
     20     -58.4662      1.00000
     21     -58.4639      1.00000
     22     -58.4590      1.00000
     23     -58.4564      1.00000
     24     -58.4538      1.00000
     25     -58.4520      1.00000
     26     -58.4507      1.00000
     27     -58.4492      1.00000
     28     -58.4483      1.00000
     29     -58.4021      1.00000
     30     -58.4010      1.00000
     31     -58.2491      1.00000
     32     -58.2061      1.00000
     33     -58.2043      1.00000
     34     -58.0586      1.00000
     35     -58.0575      1.00000
     36     -33.3319      1.00000
     37     -33.3250      1.00000
     38     -33.3246      1.00000
     39     -33.3184      1.00000
     40     -33.3125      1.00000
     41     -33.3069      1.00000
     42     -33.2889      1.00000
     43     -33.2887      1.00000
     44     -33.2848      1.00000
     45     -33.2654      1.00000
     46     -33.2610      1.00000
     47     -33.2569      1.00000
     48     -33.2536      1.00000
     49     -33.2414      1.00000
     50     -33.2409      1.00000
     51     -33.2387      1.00000
     52     -33.2330      1.00000
     53     -33.2281      1.00000
     54     -33.2120      1.00000
     55     -33.2102      1.00000
     56     -33.2068      1.00000
     57     -33.1958      1.00000
     58     -33.1922      1.00000
     59     -33.1912      1.00000
     60     -33.1806      1.00000
     61     -33.1782      1.00000
     62     -33.1721      1.00000
     63     -33.1451      1.00000
     64     -33.1419      1.00000
     65     -33.1346      1.00000
     66     -33.1311      1.00000
     67     -33.1311      1.00000
     68     -33.1255      1.00000
     69     -33.1197      1.00000
     70     -33.1194      1.00000
     71     -33.1138      1.00000
     72     -33.1089      1.00000
     73     -33.1076      1.00000
     74     -33.1046      1.00000
     75     -33.1042      1.00000
     76     -33.1027      1.00000
     77     -33.1013      1.00000
     78     -33.0939      1.00000
     79     -33.0913      1.00000
     80     -33.0901      1.00000
     81     -33.0895      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0813      1.00000
     85     -33.0805      1.00000
     86     -33.0718      1.00000
     87     -33.0718      1.00000
     88     -33.0708      1.00000
     89     -33.0521      1.00000
     90     -33.0497      1.00000
     91     -33.0462      1.00000
     92     -33.0436      1.00000
     93     -33.0401      1.00000
     94     -33.0391      1.00000
     95     -33.0353      1.00000
     96     -33.0275      1.00000
     97     -33.0198      1.00000
     98     -33.0196      1.00000
     99     -33.0138      1.00000
    100     -33.0044      1.00000
    101     -33.0003      1.00000
    102     -32.9994      1.00000
    103     -32.9919      1.00000
    104     -32.9868      1.00000
    105     -32.9860      1.00000
    106     -32.9798      1.00000
    107     -32.9760      1.00000
    108     -32.9742      1.00000
    109     -32.9733      1.00000
    110     -32.9716      1.00000
    111     -32.9693      1.00000
    112     -32.9641      1.00000
    113     -32.9604      1.00000
    114     -32.9523      1.00000
    115     -32.9519      1.00000
    116     -32.9514      1.00000
    117     -32.9512      1.00000
    118     -32.9490      1.00000
    119     -32.9373      1.00000
    120     -32.9357      1.00000
    121     -32.9331      1.00000
    122     -32.9234      1.00000
    123     -32.9172      1.00000
    124     -32.9131      1.00000
    125     -32.9118      1.00000
    126     -32.9040      1.00000
    127     -32.9001      1.00000
    128     -32.8971      1.00000
    129     -32.8933      1.00000
    130     -32.8318      1.00000
    131     -32.8115      1.00000
    132     -32.7996      1.00000
    133     -32.7496      1.00000
    134     -32.7416      1.00000
    135     -32.6905      1.00000
    136     -32.6818      1.00000
    137     -32.6307      1.00000
    138     -32.6284      1.00000
    139     -32.6272      1.00000
    140     -32.6169      1.00000
    141     -17.4129      1.00000
    142     -17.1331      1.00000
    143     -17.0693      1.00000
    144     -17.0124      1.00000
    145     -16.8806      1.00000
    146     -16.8133      1.00000
    147     -16.7555      1.00000
    148     -16.7517      1.00000
    149     -16.6747      1.00000
    150     -16.6190      1.00000
    151     -16.6165      1.00000
    152     -16.5808      1.00000
    153     -16.5520      1.00000
    154     -16.4060      1.00000
    155     -16.3211      1.00000
    156     -16.3205      1.00000
    157     -16.2597      1.00000
    158     -16.2572      1.00000
    159     -16.1059      1.00000
    160     -16.0890      1.00000
    161     -16.0361      1.00000
    162     -16.0143      1.00000
    163     -16.0083      1.00000
    164     -15.9969      1.00000
    165     -15.9861      1.00000
    166     -15.9838      1.00000
    167     -15.9784      1.00000
    168     -15.9648      1.00000
    169     -15.9550      1.00000
    170     -15.9411      1.00000
    171     -15.9270      1.00000
    172     -15.9133      1.00000
    173     -15.9121      1.00000
    174     -15.9034      1.00000
    175     -15.8964      1.00000
    176     -15.8933      1.00000
    177     -15.8869      1.00000
    178     -15.8650      1.00000
    179     -15.8555      1.00000
    180     -15.8368      1.00000
    181     -15.8118      1.00000
    182     -15.7626      1.00000
    183     -15.7548      1.00000
    184     -15.7285      1.00000
    185     -15.6952      1.00000
    186     -15.6936      1.00000
    187     -15.6821      1.00000
    188     -15.6664      1.00000
    189     -15.6399      1.00000
    190     -15.6327      1.00000
    191     -15.6313      1.00000
    192     -15.6042      1.00000
    193     -15.5983      1.00000
    194     -15.5951      1.00000
    195     -15.5702      1.00000
    196     -15.5687      1.00000
    197     -15.5517      1.00000
    198     -15.5497      1.00000
    199     -15.5482      1.00000
    200     -15.5383      1.00000
    201     -15.5265      1.00000
    202     -15.5043      1.00000
    203     -15.4966      1.00000
    204     -15.4937      1.00000
    205     -15.4869      1.00000
    206     -15.4336      1.00000
    207     -15.4114      1.00000
    208     -15.4039      1.00000
    209     -15.3909      1.00000
    210     -15.3806      1.00000
    211     -15.1445      1.00000
    212     -15.0424      1.00000
    213      -3.0782      1.00000
    214      -3.0631      1.00000
    215      -3.0493      1.00000
    216      -3.0370      1.00000
    217      -3.0288      1.00000
    218      -3.0197      1.00000
    219      -2.9961      1.00000
    220      -2.9953      1.00000
    221      -2.9820      1.00000
    222      -2.9679      1.00000
    223      -2.9599      1.00000
    224      -2.9511      1.00000
    225      -2.9431      1.00000
    226      -2.9321      1.00000
    227      -2.9285      1.00000
    228      -2.9210      1.00000
    229      -2.8806      1.00000
    230      -2.8557      1.00000
    231      -2.8396      1.00000
    232      -2.8333      1.00000
    233      -2.7341      1.00000
    234      -2.7123      1.00000
    235      -2.6389      1.00000
    236      -2.6037      1.00000
    237      -2.5372      1.00000
    238      -2.4906      1.00000
    239      -2.4461      1.00000
    240      -2.4046      1.00000
    241      -2.3686      1.00000
    242      -2.3026      1.00000
    243      -2.2636      1.00000
    244      -2.2532      1.00000
    245      -2.2062      1.00000
    246      -2.0996      1.00000
    247      -2.0767      1.00000
    248      -2.0530      1.00000
    249      -2.0344      1.00000
    250      -2.0304      1.00000
    251      -1.9947      1.00000
    252      -1.9685      1.00000
    253      -1.9597      1.00000
    254      -1.9507      1.00000
    255      -1.9456      1.00000
    256      -1.9346      1.00000
    257      -1.9328      1.00000
    258      -1.9221      1.00000
    259      -1.9109      1.00000
    260      -1.9072      1.00000
    261      -1.8916      1.00000
    262      -1.8833      1.00000
    263      -1.8789      1.00000
    264      -1.8740      1.00000
    265      -1.8462      1.00000
    266      -1.8328      1.00000
    267      -1.8108      1.00000
    268      -1.8105      1.00000
    269      -1.8065      1.00000
    270      -1.7567      1.00000
    271      -1.7298      1.00000
    272      -1.6835      1.00000
    273      -1.6607      1.00000
    274      -1.6606      1.00000
    275      -1.6178      1.00000
    276      -1.5261      1.00000
    277      -1.5192      1.00000
    278      -1.4861      1.00000
    279      -1.4815      1.00000
    280      -1.4692      1.00000
    281      -1.4676      1.00000
    282      -1.4260      1.00000
    283      -1.4163      1.00000
    284      -1.3993      1.00000
    285      -1.3621      1.00000
    286      -1.3573      1.00000
    287      -1.3179      1.00000
    288      -1.3127      1.00000
    289      -1.2971      1.00000
    290      -1.2831      1.00000
    291      -1.2812      1.00000
    292      -1.2564      1.00000
    293      -1.2379      1.00000
    294      -1.2204      1.00000
    295      -1.2161      1.00000
    296      -1.2149      1.00000
    297      -1.1950      1.00000
    298      -1.1733      1.00000
    299      -1.1727      1.00000
    300      -1.1538      1.00000
    301      -1.1427      1.00000
    302      -1.1308      1.00000
    303      -1.1281      1.00000
    304      -1.1230      1.00000
    305      -1.1200      1.00000
    306      -1.0955      1.00000
    307      -1.0946      1.00000
    308      -1.0908      1.00000
    309      -1.0866      1.00000
    310      -1.0552      1.00000
    311      -1.0534      1.00000
    312      -1.0460      1.00000
    313      -1.0327      1.00000
    314      -1.0307      1.00000
    315      -1.0066      1.00000
    316      -1.0042      1.00000
    317      -0.9985      1.00000
    318      -0.9617      1.00000
    319      -0.9305      1.00000
    320      -0.8632      1.00000
    321      -0.8378      1.00000
    322      -0.8293      1.00000
    323      -0.8288      1.00000
    324      -0.7401      1.00000
    325      -0.7268      1.00000
    326      -0.7247      1.00000
    327      -0.5160      1.00000
    328      -0.5052      1.00000
    329      -0.4853      1.00000
    330      -0.3897      1.00000
    331      -0.2990      1.00000
    332      -0.2531      1.00000
    333      -0.2492      1.00000
    334      -0.2299      1.00000
    335      -0.1838      1.00000
    336      -0.1720      1.00000
    337      -0.1472      1.00000
    338      -0.1466      1.00000
    339      -0.1329      1.00000
    340      -0.1316      1.00000
    341      -0.1303      1.00000
    342      -0.1238      1.00000
    343      -0.1233      1.00000
    344      -0.1076      1.00000
    345      -0.0998      1.00000
    346      -0.0315      1.00000
    347      -0.0030      1.00000
    348       0.0042      1.00000
    349       0.0441      1.00000
    350       0.1098      1.00000
    351       0.2100      1.00000
    352       0.3086      1.00000
    353       0.3281      1.00000
    354       0.3685      1.00000
    355       0.3748      1.00000
    356       0.3882      1.00000
    357       0.4126      1.00000
    358       0.4165      1.00000
    359       0.4505      1.00000
    360       0.4530      1.00000
    361       0.4538      1.00000
    362       0.4650      1.00000
    363       0.4857      1.00000
    364       0.5117      1.00000
    365       0.5311      1.00000
    366       0.5371      1.00000
    367       0.5472      1.00000
    368       0.5668      1.00000
    369       0.6028      1.00000
    370       0.6419      1.00000
    371       0.6510      1.00000
    372       0.6817      1.00000
    373       0.6946      1.00000
    374       0.7427      1.00000
    375       0.7479      1.00000
    376       0.7851      1.00000
    377       0.8620      1.00000
    378       0.8653      1.00000
    379       0.9678      1.00000
    380       1.0110      1.00000
    381       1.0695      1.00000
    382       1.0886      1.00000
    383       1.0937      1.00000
    384       1.1092      1.00000
    385       1.1531      1.00000
    386       1.1729      1.00000
    387       1.1775      1.00000
    388       1.2169      1.00000
    389       1.2417      1.00000
    390       1.2517      1.00000
    391       1.2580      1.00000
    392       1.2597      1.00000
    393       1.2688      1.00000
    394       1.2786      1.00000
    395       1.2841      1.00000
    396       1.3050      1.00000
    397       1.3072      1.00000
    398       1.3253      1.00000
    399       1.3458      1.00000
    400       1.3700      1.00000
    401       1.3745      1.00000
    402       1.3784      1.00000
    403       1.4061      1.00000
    404       1.4172      1.00000
    405       1.4256      1.00000
    406       1.4439      1.00000
    407       1.4545      1.00000
    408       1.4546      1.00000
    409       1.5011      1.00000
    410       1.5243      1.00000
    411       1.5639      1.00000
    412       1.6369      1.00000
    413       1.6551      1.00000
    414       1.6732      1.00000
    415       1.7559      1.00000
    416       1.8391      1.00000
    417       1.8640      1.00000
    418       1.8683      1.00000
    419       1.8920      1.00000
    420       1.9094      1.00000
    421       1.9144      1.00000
    422       1.9447      1.00000
    423       2.0029      1.00000
    424       2.0107      1.00000
    425       2.0273      1.00000
    426       2.0306      1.00000
    427       2.0390      1.00000
    428       2.0489      1.00000
    429       5.9130      0.00000
    430       6.2810      0.00000
    431       6.3522      0.00000
    432       6.7146      0.00000
    433       6.8152      0.00000
    434       6.8415      0.00000
    435       6.8453      0.00000
    436       6.8892      0.00000
    437       6.9065      0.00000
    438       6.9105      0.00000
    439       6.9133      0.00000
    440       6.9263      0.00000
    441       7.0020      0.00000
    442       7.0056      0.00000
    443       7.0302      0.00000
    444       7.0348      0.00000
    445       7.0370      0.00000
    446       7.0473      0.00000
    447       7.0721      0.00000
    448       7.0899      0.00000
    449       7.1114      0.00000
    450       7.1195      0.00000
    451       7.1218      0.00000
    452       7.1294      0.00000
    453       7.1442      0.00000
    454       7.1580      0.00000
    455       7.1913      0.00000
    456       7.2063      0.00000
    457       7.2073      0.00000
    458       7.2169      0.00000
    459       7.2192      0.00000
    460       7.2581      0.00000
    461       7.2609      0.00000
    462       7.2726      0.00000
    463       7.2927      0.00000
    464       7.3203      0.00000
    465       7.3383      0.00000
    466       7.3423      0.00000
    467       7.3494      0.00000
    468       7.3826      0.00000
    469       7.3867      0.00000
    470       7.4301      0.00000
    471       7.4389      0.00000
    472       7.4401      0.00000
    473       7.4557      0.00000
    474       7.4567      0.00000
    475       7.4607      0.00000
    476       7.4656      0.00000
    477       7.4701      0.00000
    478       7.4803      0.00000
    479       7.4925      0.00000
    480       7.4963      0.00000
    481       7.5173      0.00000
    482       7.5286      0.00000
    483       7.5311      0.00000
    484       7.5382      0.00000
    485       7.5466      0.00000
    486       7.5706      0.00000
    487       7.6176      0.00000
    488       7.6267      0.00000
    489       7.6677      0.00000
    490       7.6794      0.00000
    491       7.7135      0.00000
    492       7.7267      0.00000
    493       7.7658      0.00000
    494       7.7658      0.00000
    495       7.7869      0.00000
    496       7.8051      0.00000
    497       7.8384      0.00000
    498       7.8645      0.00000
    499       7.8782      0.00000
    500       7.9037      0.00000
    501       7.9092      0.00000
    502       7.9459      0.00000
    503       7.9657      0.00000
    504       7.9822      0.00000
    505       7.9875      0.00000
    506       8.0390      0.00000
    507       8.0578      0.00000
    508       8.1545      0.00000
    509       8.1825      0.00000
    510       8.1857      0.00000
    511       8.2416      0.00000
    512       8.2573      0.00000
    513       8.3095      0.00000
    514       8.3478      0.00000
    515       8.3551      0.00000
    516       8.3624      0.00000
    517       8.3934      0.00000
    518       8.3953      0.00000
    519       8.4010      0.00000
    520       8.4078      0.00000
    521       8.4184      0.00000
    522       8.4357      0.00000
    523       8.4687      0.00000
    524       8.4894      0.00000
    525       8.4965      0.00000
    526       8.5248      0.00000
    527       8.5391      0.00000
    528       8.6125      0.00000
    529       8.6379      0.00000
    530       8.6409      0.00000
    531       8.6861      0.00000
    532       8.7355      0.00000
    533       8.7716      0.00000
    534       8.7740      0.00000
    535       8.8407      0.00000
    536       8.9150      0.00000
    537       9.0743      0.00000
    538       9.0846      0.00000
    539       9.0992      0.00000
    540       9.1365      0.00000
    541       9.1402      0.00000
    542       9.2088      0.00000
    543       9.2103      0.00000
    544       9.2521      0.00000
    545       9.2560      0.00000
    546       9.5867      0.00000
    547       9.6386      0.00000
    548       9.6871      0.00000
    549       9.7391      0.00000
    550       9.7435      0.00000
    551       9.7610      0.00000
    552       9.7692      0.00000
    553       9.7994      0.00000
    554       9.8229      0.00000
    555       9.8411      0.00000
    556       9.8422      0.00000
    557       9.8539      0.00000
    558       9.8902      0.00000
    559       9.9436      0.00000
    560       9.9872      0.00000
    561       9.9900      0.00000
    562      10.0311      0.00000
    563      10.0358      0.00000
    564      10.0491      0.00000
    565      10.0622      0.00000
    566      10.0810      0.00000
    567      10.1062      0.00000
    568      10.1493      0.00000
 Fermi energy:         2.3970832942

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5539      1.00000
      2     -58.5530      1.00000
      3     -58.5292      1.00000
      4     -58.5087      1.00000
      5     -58.5033      1.00000
      6     -58.5017      1.00000
      7     -58.4947      1.00000
      8     -58.4914      1.00000
      9     -58.4878      1.00000
     10     -58.4856      1.00000
     11     -58.4843      1.00000
     12     -58.4814      1.00000
     13     -58.4804      1.00000
     14     -58.4780      1.00000
     15     -58.4779      1.00000
     16     -58.4770      1.00000
     17     -58.4748      1.00000
     18     -58.4704      1.00000
     19     -58.4693      1.00000
     20     -58.4684      1.00000
     21     -58.4649      1.00000
     22     -58.4614      1.00000
     23     -58.4593      1.00000
     24     -58.4556      1.00000
     25     -58.4542      1.00000
     26     -58.4530      1.00000
     27     -58.4513      1.00000
     28     -58.4505      1.00000
     29     -58.4418      1.00000
     30     -58.4414      1.00000
     31     -58.2506      1.00000
     32     -58.2039      1.00000
     33     -58.2024      1.00000
     34     -58.0897      1.00000
     35     -58.0886      1.00000
     36     -33.3420      1.00000
     37     -33.3339      1.00000
     38     -33.3272      1.00000
     39     -33.3267      1.00000
     40     -33.3176      1.00000
     41     -33.3159      1.00000
     42     -33.3138      1.00000
     43     -33.2932      1.00000
     44     -33.2874      1.00000
     45     -33.2695      1.00000
     46     -33.2672      1.00000
     47     -33.2646      1.00000
     48     -33.2638      1.00000
     49     -33.2490      1.00000
     50     -33.2478      1.00000
     51     -33.2442      1.00000
     52     -33.2399      1.00000
     53     -33.2390      1.00000
     54     -33.2201      1.00000
     55     -33.2194      1.00000
     56     -33.2097      1.00000
     57     -33.2039      1.00000
     58     -33.2007      1.00000
     59     -33.1977      1.00000
     60     -33.1889      1.00000
     61     -33.1824      1.00000
     62     -33.1784      1.00000
     63     -33.1672      1.00000
     64     -33.1469      1.00000
     65     -33.1417      1.00000
     66     -33.1393      1.00000
     67     -33.1371      1.00000
     68     -33.1325      1.00000
     69     -33.1307      1.00000
     70     -33.1267      1.00000
     71     -33.1196      1.00000
     72     -33.1170      1.00000
     73     -33.1143      1.00000
     74     -33.1105      1.00000
     75     -33.1105      1.00000
     76     -33.1092      1.00000
     77     -33.1078      1.00000
     78     -33.1048      1.00000
     79     -33.0972      1.00000
     80     -33.0967      1.00000
     81     -33.0964      1.00000
     82     -33.0936      1.00000
     83     -33.0922      1.00000
     84     -33.0914      1.00000
     85     -33.0882      1.00000
     86     -33.0854      1.00000
     87     -33.0795      1.00000
     88     -33.0782      1.00000
     89     -33.0595      1.00000
     90     -33.0554      1.00000
     91     -33.0535      1.00000
     92     -33.0501      1.00000
     93     -33.0487      1.00000
     94     -33.0420      1.00000
     95     -33.0413      1.00000
     96     -33.0381      1.00000
     97     -33.0354      1.00000
     98     -33.0271      1.00000
     99     -33.0254      1.00000
    100     -33.0198      1.00000
    101     -33.0079      1.00000
    102     -33.0050      1.00000
    103     -32.9964      1.00000
    104     -32.9953      1.00000
    105     -32.9920      1.00000
    106     -32.9917      1.00000
    107     -32.9887      1.00000
    108     -32.9818      1.00000
    109     -32.9803      1.00000
    110     -32.9765      1.00000
    111     -32.9754      1.00000
    112     -32.9705      1.00000
    113     -32.9648      1.00000
    114     -32.9631      1.00000
    115     -32.9590      1.00000
    116     -32.9579      1.00000
    117     -32.9577      1.00000
    118     -32.9573      1.00000
    119     -32.9475      1.00000
    120     -32.9408      1.00000
    121     -32.9359      1.00000
    122     -32.9281      1.00000
    123     -32.9177      1.00000
    124     -32.9167      1.00000
    125     -32.9160      1.00000
    126     -32.9133      1.00000
    127     -32.9070      1.00000
    128     -32.9069      1.00000
    129     -32.9002      1.00000
    130     -32.8320      1.00000
    131     -32.8107      1.00000
    132     -32.7996      1.00000
    133     -32.7644      1.00000
    134     -32.7549      1.00000
    135     -32.7163      1.00000
    136     -32.6987      1.00000
    137     -32.6550      1.00000
    138     -32.6526      1.00000
    139     -32.6426      1.00000
    140     -32.6320      1.00000
    141     -17.2058      1.00000
    142     -16.8382      1.00000
    143     -16.8261      1.00000
    144     -16.8031      1.00000
    145     -16.7481      1.00000
    146     -16.6194      1.00000
    147     -16.5897      1.00000
    148     -16.5853      1.00000
    149     -16.5445      1.00000
    150     -16.5270      1.00000
    151     -16.4526      1.00000
    152     -16.3055      1.00000
    153     -16.3053      1.00000
    154     -16.2471      1.00000
    155     -16.1764      1.00000
    156     -16.0958      1.00000
    157     -16.0076      1.00000
    158     -16.0026      1.00000
    159     -15.9949      1.00000
    160     -15.9759      1.00000
    161     -15.9756      1.00000
    162     -15.9627      1.00000
    163     -15.9609      1.00000
    164     -15.9580      1.00000
    165     -15.9452      1.00000
    166     -15.9292      1.00000
    167     -15.9255      1.00000
    168     -15.9186      1.00000
    169     -15.9064      1.00000
    170     -15.9033      1.00000
    171     -15.8961      1.00000
    172     -15.8893      1.00000
    173     -15.8833      1.00000
    174     -15.8766      1.00000
    175     -15.8633      1.00000
    176     -15.8218      1.00000
    177     -15.8079      1.00000
    178     -15.7459      1.00000
    179     -15.7398      1.00000
    180     -15.7126      1.00000
    181     -15.6937      1.00000
    182     -15.6846      1.00000
    183     -15.6726      1.00000
    184     -15.6597      1.00000
    185     -15.6268      1.00000
    186     -15.6243      1.00000
    187     -15.6049      1.00000
    188     -15.5956      1.00000
    189     -15.5940      1.00000
    190     -15.5780      1.00000
    191     -15.5609      1.00000
    192     -15.5558      1.00000
    193     -15.5507      1.00000
    194     -15.5401      1.00000
    195     -15.5358      1.00000
    196     -15.5230      1.00000
    197     -15.5128      1.00000
    198     -15.4936      1.00000
    199     -15.4902      1.00000
    200     -15.4733      1.00000
    201     -15.4689      1.00000
    202     -15.4223      1.00000
    203     -15.4099      1.00000
    204     -15.3856      1.00000
    205     -15.3740      1.00000
    206     -15.3731      1.00000
    207     -15.0319      1.00000
    208     -15.0160      1.00000
    209     -14.8159      1.00000
    210     -14.6270      1.00000
    211     -14.6161      1.00000
    212     -14.4935      1.00000
    213      -3.0525      1.00000
    214      -3.0439      1.00000
    215      -3.0297      1.00000
    216      -3.0243      1.00000
    217      -3.0228      1.00000
    218      -3.0102      1.00000
    219      -2.9834      1.00000
    220      -2.9763      1.00000
    221      -2.9736      1.00000
    222      -2.9496      1.00000
    223      -2.9481      1.00000
    224      -2.9347      1.00000
    225      -2.9196      1.00000
    226      -2.9138      1.00000
    227      -2.8875      1.00000
    228      -2.8657      1.00000
    229      -2.8369      1.00000
    230      -2.8219      1.00000
    231      -2.8075      1.00000
    232      -2.7116      1.00000
    233      -2.7059      1.00000
    234      -2.5727      1.00000
    235      -2.5478      1.00000
    236      -2.4312      1.00000
    237      -2.3863      1.00000
    238      -2.3845      1.00000
    239      -2.3829      1.00000
    240      -2.3785      1.00000
    241      -2.2851      1.00000
    242      -2.2257      1.00000
    243      -2.2249      1.00000
    244      -2.2222      1.00000
    245      -2.0881      1.00000
    246      -2.0308      1.00000
    247      -1.9873      1.00000
    248      -1.9530      1.00000
    249      -1.9481      1.00000
    250      -1.9467      1.00000
    251      -1.9385      1.00000
    252      -1.9271      1.00000
    253      -1.9242      1.00000
    254      -1.9186      1.00000
    255      -1.9096      1.00000
    256      -1.9060      1.00000
    257      -1.9019      1.00000
    258      -1.8796      1.00000
    259      -1.8787      1.00000
    260      -1.8433      1.00000
    261      -1.8160      1.00000
    262      -1.8153      1.00000
    263      -1.8143      1.00000
    264      -1.7981      1.00000
    265      -1.7686      1.00000
    266      -1.7579      1.00000
    267      -1.7335      1.00000
    268      -1.6900      1.00000
    269      -1.6582      1.00000
    270      -1.6529      1.00000
    271      -1.6347      1.00000
    272      -1.6310      1.00000
    273      -1.6233      1.00000
    274      -1.5035      1.00000
    275      -1.4554      1.00000
    276      -1.4351      1.00000
    277      -1.4065      1.00000
    278      -1.3781      1.00000
    279      -1.3698      1.00000
    280      -1.3518      1.00000
    281      -1.3322      1.00000
    282      -1.3176      1.00000
    283      -1.2875      1.00000
    284      -1.2860      1.00000
    285      -1.2735      1.00000
    286      -1.2684      1.00000
    287      -1.2550      1.00000
    288      -1.2470      1.00000
    289      -1.2300      1.00000
    290      -1.2226      1.00000
    291      -1.2195      1.00000
    292      -1.2149      1.00000
    293      -1.1934      1.00000
    294      -1.1800      1.00000
    295      -1.1668      1.00000
    296      -1.1442      1.00000
    297      -1.1431      1.00000
    298      -1.1370      1.00000
    299      -1.1212      1.00000
    300      -1.1187      1.00000
    301      -1.0860      1.00000
    302      -1.0795      1.00000
    303      -1.0784      1.00000
    304      -1.0687      1.00000
    305      -1.0430      1.00000
    306      -1.0385      1.00000
    307      -1.0367      1.00000
    308      -1.0281      1.00000
    309      -1.0140      1.00000
    310      -1.0063      1.00000
    311      -0.9951      1.00000
    312      -0.9872      1.00000
    313      -0.9300      1.00000
    314      -0.9120      1.00000
    315      -0.9102      1.00000
    316      -0.8850      1.00000
    317      -0.8676      1.00000
    318      -0.8216      1.00000
    319      -0.8203      1.00000
    320      -0.7623      1.00000
    321      -0.7369      1.00000
    322      -0.6909      1.00000
    323      -0.5866      1.00000
    324      -0.5718      1.00000
    325      -0.5596      1.00000
    326      -0.3519      1.00000
    327      -0.2710      1.00000
    328      -0.2465      1.00000
    329      -0.2404      1.00000
    330      -0.2192      1.00000
    331      -0.2091      1.00000
    332      -0.1805      1.00000
    333      -0.1660      1.00000
    334      -0.1370      1.00000
    335      -0.1292      1.00000
    336      -0.1268      1.00000
    337      -0.1234      1.00000
    338      -0.1215      1.00000
    339      -0.1148      1.00000
    340      -0.0974      1.00000
    341      -0.0359      1.00000
    342      -0.0142      1.00000
    343       0.0166      1.00000
    344       0.0408      1.00000
    345       0.0945      1.00000
    346       0.1592      1.00000
    347       0.2072      1.00000
    348       0.3380      1.00000
    349       0.3795      1.00000
    350       0.3981      1.00000
    351       0.4267      1.00000
    352       0.4465      1.00000
    353       0.4487      1.00000
    354       0.4520      1.00000
    355       0.4522      1.00000
    356       0.4688      1.00000
    357       0.4880      1.00000
    358       0.4923      1.00000
    359       0.5383      1.00000
    360       0.5459      1.00000
    361       0.5559      1.00000
    362       0.5708      1.00000
    363       0.5893      1.00000
    364       0.6191      1.00000
    365       0.6680      1.00000
    366       0.6971      1.00000
    367       0.7150      1.00000
    368       0.7181      1.00000
    369       0.7892      1.00000
    370       0.7950      1.00000
    371       0.7975      1.00000
    372       0.8673      1.00000
    373       0.8719      1.00000
    374       0.9291      1.00000
    375       0.9697      1.00000
    376       1.0780      1.00000
    377       1.1000      1.00000
    378       1.1393      1.00000
    379       1.1681      1.00000
    380       1.1735      1.00000
    381       1.1763      1.00000
    382       1.2001      1.00000
    383       1.2356      1.00000
    384       1.2609      1.00000
    385       1.2616      1.00000
    386       1.2645      1.00000
    387       1.2718      1.00000
    388       1.2835      1.00000
    389       1.3002      1.00000
    390       1.3220      1.00000
    391       1.3240      1.00000
    392       1.3293      1.00000
    393       1.3309      1.00000
    394       1.3590      1.00000
    395       1.3770      1.00000
    396       1.3812      1.00000
    397       1.3910      1.00000
    398       1.4160      1.00000
    399       1.4523      1.00000
    400       1.4712      1.00000
    401       1.4768      1.00000
    402       1.5089      1.00000
    403       1.5462      1.00000
    404       1.5515      1.00000
    405       1.5829      1.00000
    406       1.5972      1.00000
    407       1.6274      1.00000
    408       1.6925      1.00000
    409       1.7018      1.00000
    410       1.7245      1.00000
    411       1.7770      1.00000
    412       1.8534      1.00000
    413       1.8656      1.00000
    414       1.9093      1.00000
    415       1.9113      1.00000
    416       1.9219      1.00000
    417       2.0001      1.00000
    418       2.0064      1.00000
    419       2.0137      1.00000
    420       2.0477      1.00000
    421       2.0941      1.00000
    422       2.0995      1.00000
    423       2.1208      1.00000
    424       2.1453      1.00000
    425       4.6842      0.00000
    426       4.7194      0.00000
    427       4.7540      0.00000
    428       4.7821      0.00000
    429       5.9118      0.00000
    430       6.2692      0.00000
    431       6.3734      0.00000
    432       6.7136      0.00000
    433       6.8096      0.00000
    434       6.8368      0.00000
    435       6.8512      0.00000
    436       6.8855      0.00000
    437       6.9078      0.00000
    438       6.9251      0.00000
    439       6.9259      0.00000
    440       6.9276      0.00000
    441       6.9963      0.00000
    442       7.0220      0.00000
    443       7.0277      0.00000
    444       7.0301      0.00000
    445       7.0423      0.00000
    446       7.0590      0.00000
    447       7.0792      0.00000
    448       7.0905      0.00000
    449       7.1170      0.00000
    450       7.1324      0.00000
    451       7.1342      0.00000
    452       7.1517      0.00000
    453       7.1567      0.00000
    454       7.1573      0.00000
    455       7.1919      0.00000
    456       7.2076      0.00000
    457       7.2174      0.00000
    458       7.2608      0.00000
    459       7.2617      0.00000
    460       7.2651      0.00000
    461       7.2715      0.00000
    462       7.2866      0.00000
    463       7.2878      0.00000
    464       7.3196      0.00000
    465       7.3408      0.00000
    466       7.3460      0.00000
    467       7.3466      0.00000
    468       7.3779      0.00000
    469       7.3916      0.00000
    470       7.4235      0.00000
    471       7.4402      0.00000
    472       7.4485      0.00000
    473       7.4590      0.00000
    474       7.4619      0.00000
    475       7.4670      0.00000
    476       7.4928      0.00000
    477       7.4974      0.00000
    478       7.5023      0.00000
    479       7.5087      0.00000
    480       7.5104      0.00000
    481       7.5143      0.00000
    482       7.5216      0.00000
    483       7.5387      0.00000
    484       7.5642      0.00000
    485       7.5722      0.00000
    486       7.6013      0.00000
    487       7.6614      0.00000
    488       7.6788      0.00000
    489       7.7069      0.00000
    490       7.7321      0.00000
    491       7.7641      0.00000
    492       7.7663      0.00000
    493       7.7687      0.00000
    494       7.7868      0.00000
    495       7.7896      0.00000
    496       7.8677      0.00000
    497       7.8728      0.00000
    498       7.8961      0.00000
    499       7.9041      0.00000
    500       7.9108      0.00000
    501       7.9185      0.00000
    502       7.9483      0.00000
    503       7.9951      0.00000
    504       8.0111      0.00000
    505       8.0498      0.00000
    506       8.0644      0.00000
    507       8.1573      0.00000
    508       8.1908      0.00000
    509       8.2061      0.00000
    510       8.2632      0.00000
    511       8.2635      0.00000
    512       8.3105      0.00000
    513       8.3292      0.00000
    514       8.3526      0.00000
    515       8.3540      0.00000
    516       8.3618      0.00000
    517       8.3973      0.00000
    518       8.4030      0.00000
    519       8.4053      0.00000
    520       8.4178      0.00000
    521       8.4245      0.00000
    522       8.4429      0.00000
    523       8.4706      0.00000
    524       8.4905      0.00000
    525       8.4976      0.00000
    526       8.5341      0.00000
    527       8.6153      0.00000
    528       8.6213      0.00000
    529       8.6647      0.00000
    530       8.6710      0.00000
    531       8.6889      0.00000
    532       8.7459      0.00000
    533       8.7761      0.00000
    534       8.7818      0.00000
    535       8.8491      0.00000
    536       8.9211      0.00000
    537       9.0735      0.00000
    538       9.0884      0.00000
    539       9.1128      0.00000
    540       9.1375      0.00000
    541       9.1406      0.00000
    542       9.2112      0.00000
    543       9.2194      0.00000
    544       9.2564      0.00000
    545       9.2844      0.00000
    546       9.6018      0.00000
    547       9.6383      0.00000
    548       9.7013      0.00000
    549       9.7464      0.00000
    550       9.7605      0.00000
    551       9.7715      0.00000
    552       9.7799      0.00000
    553       9.8123      0.00000
    554       9.8283      0.00000
    555       9.8447      0.00000
    556       9.8456      0.00000
    557       9.8533      0.00000
    558       9.8942      0.00000
    559       9.9603      0.00000
    560       9.9981      0.00000
    561      10.0142      0.00000
    562      10.0385      0.00000
    563      10.0426      0.00000
    564      10.0521      0.00000
    565      10.0671      0.00000
    566      10.0841      0.00000
    567      10.1090      0.00000
    568      10.1521      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
 -4.753 -19.266   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.266   7.222   0.007   0.003   0.000   0.002   0.002  -0.000
  0.013   0.007 -23.170   0.012  -0.000   7.561  -0.010   0.000
  0.011   0.003   0.012 -23.232  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.241   0.000   0.000   7.611
 -0.016   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007  -0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009  -0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.264   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.264   7.220   0.006   0.002   0.000   0.002   0.002  -0.000
  0.015   0.006 -23.169   0.012  -0.000   7.561  -0.010   0.000
  0.012   0.002   0.012 -23.231  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.240   0.000   0.000   7.610
 -0.017   0.002   7.561  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.364  -0.000
  0.000  -0.000   0.000   0.000   7.610  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000  -0.000  -0.038  -0.003  -0.000  -0.002   0.193  -0.196  -0.001  -0.151   0.001  -0.118   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.002  -0.429   0.069   0.001   0.147  -0.001   0.269  -0.040
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193  -0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.025  -0.018
 -0.000  -0.000  -0.000  -0.000  -0.084  -0.000  -0.000   0.207  -0.001   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.002   0.000  -0.001   2.826  -0.005   0.004   0.196   0.012  -1.674   0.003  -0.003
  0.015   0.193  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.005   3.901  -0.258  -0.002  -0.528   0.003  -2.423   0.148
 -0.007  -0.196   0.014   0.013  -0.000   0.069   0.033  -0.000   0.004  -0.258   8.561   0.004   0.234  -0.003   0.147  -5.554
 -0.000  -0.001   0.000  -0.000   0.051   0.001  -0.000   0.319   0.196  -0.002   0.004   3.294   0.001  -0.122   0.002  -0.003
 -0.021  -0.151   0.032   0.056  -0.000   0.147   0.275  -0.001   0.012  -0.528   0.234   0.001   9.922  -0.008   0.335  -0.140
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.674   0.003  -0.003  -0.122  -0.008   0.994  -0.002   0.002
 -0.013  -0.118   0.061   0.003  -0.000   0.269   0.025  -0.000   0.003  -2.423   0.147   0.002   0.335  -0.002   1.526  -0.091
  0.007   0.119  -0.012  -0.012   0.000  -0.040  -0.018   0.000  -0.003   0.148  -5.554  -0.003  -0.140   0.002  -0.091   3.649
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.123   0.002  -0.003  -2.091  -0.000   0.077  -0.001   0.002
  0.019   0.084  -0.026  -0.050   0.000  -0.093  -0.194   0.001  -0.008   0.335  -0.140  -0.000  -6.531   0.005  -0.222   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.319   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.239   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.239   6.341   1.649  10.229
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.621  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.192
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.318   1.620  10.167
   32        2.229   6.318   1.619  10.167
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.558   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.558   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.131
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.127
--------------------------------------------------
tot        191.743 475.651  57.034 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.003   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1177: real time    0.1188
    FORLOC:  cpu time    0.0326: real time    0.0328
    FORHF :  cpu time  117.9291: real time  121.1442
    FORNL :  cpu time    0.8483: real time    0.8486
    STRESS:  cpu time    2.5252: real time    2.5595
    FORCOR:  cpu time    0.3505: real time    0.3509
    FORHAR:  cpu time    0.0449: real time    0.0449
    MIXING:  cpu time    0.0035: real time    0.0035
    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  -21675.35593-21531.64795-14632.30635    -2.08196     1.06282     2.75181
  Hartree  7186.14745  7208.88927 11744.65861    -1.09890     0.58256     1.51336
  E(xc)   -3309.34395 -3309.55925 -3308.25801    -0.00181     0.00124     0.00316
  Local     166.55858    38.26945-11326.03049     3.09465    -1.63825    -4.25809
  n-local -1025.19518 -1019.63588 -1022.46922     0.02709    -0.02209    -0.05356
  augment  2313.44215  2309.65531  2305.16824    -0.00829     0.00905     0.02423
  Kinetic 15846.77454 15812.39111 15744.99950     0.09435     0.01372     0.05412
  Fock    -2678.04923 -2678.76057 -2680.30239     0.01774    -0.03177    -0.04522
  -------------------------------------------------------------------------------------
  Total      -5.77835    -1.15527    -5.29688     0.04287    -0.02272    -0.01019
  in kB      -7.54010    -1.50750    -6.91184     0.05594    -0.02964    -0.01330
  external pressure =       -5.32 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
 -----------------------------------------------------------------------------------------------
   0.527E-01 0.107E+03 -.378E+02   -.544E-01 -.107E+03 0.381E+02   -.674E-03 -.121E+01 -.396E+00   0.262E-02 -.708E-02 0.858E-03
   -.188E+00 -.107E+03 -.377E+02   0.189E+00 0.107E+03 0.380E+02   0.355E-02 0.121E+01 -.395E+00   -.483E-03 0.582E-02 0.645E-03
   0.134E+03 0.150E+00 -.224E+02   -.134E+03 -.147E+00 0.221E+02   0.363E+00 0.596E-02 -.355E+00   0.324E-02 0.348E-03 0.392E-02
   0.234E+02 0.490E+02 0.195E+00   -.235E+02 -.488E+02 -.232E+00   -.982E-01 0.189E+00 0.728E-01   0.449E-02 -.894E-03 0.412E-03
   0.232E+02 -.488E+02 0.295E+00   -.233E+02 0.486E+02 -.317E+00   -.910E-01 -.187E+00 0.769E-01   0.285E-02 0.118E-02 0.576E-03
   -.134E+03 -.209E+00 -.223E+02   0.134E+03 0.203E+00 0.219E+02   -.362E+00 -.862E-02 -.354E+00   -.430E-02 0.806E-03 0.362E-02
   -.231E+02 0.486E+02 0.337E+00   0.232E+02 -.485E+02 -.358E+00   0.973E-01 0.185E+00 0.772E-01   -.468E-02 -.154E-02 0.764E-03
   -.233E+02 -.490E+02 0.298E+00   0.234E+02 0.489E+02 -.335E+00   0.995E-01 -.190E+00 0.738E-01   -.677E-02 0.111E-02 0.503E-03
   0.122E+00 -.202E+03 -.978E+02   -.145E+00 0.202E+03 0.994E+02   0.332E-02 -.901E+00 0.251E+01   0.140E-02 0.143E-02 0.127E-02
   0.253E-01 0.202E+03 -.978E+02   -.123E-01 -.202E+03 0.994E+02   0.128E-02 0.898E+00 0.252E+01   0.210E-02 -.781E-04 -.579E-03
   -.203E+00 -.237E-01 -.123E+02   0.197E+00 0.263E-01 0.130E+02   -.346E-02 -.159E-02 0.268E+00   0.125E-02 -.115E-02 0.741E-02
   0.477E+02 -.462E+02 -.497E+02   -.479E+02 0.461E+02 0.493E+02   -.211E+00 -.878E-01 -.364E+00   0.270E-02 0.162E-02 -.494E-03
   0.484E+02 0.456E+02 -.500E+02   -.487E+02 -.455E+02 0.496E+02   -.731E-01 0.374E-01 -.374E+00   0.204E-02 -.180E-02 0.803E-03
   0.143E+02 -.265E-01 -.176E+02   -.143E+02 0.173E-01 0.175E+02   -.922E-01 0.103E-02 -.124E+00   0.163E-02 -.899E-03 -.112E-02
   -.485E+02 -.457E+02 -.500E+02   0.487E+02 0.455E+02 0.497E+02   0.646E-01 -.367E-01 -.371E+00   -.436E-02 0.260E-02 0.161E-02
   -.479E+02 0.463E+02 -.498E+02   0.481E+02 -.462E+02 0.494E+02   0.194E+00 0.884E-01 -.371E+00   -.437E-02 -.119E-02 -.226E-03
   -.148E+02 -.185E+00 -.175E+02   0.148E+02 0.195E+00 0.174E+02   0.749E-01 -.210E-02 -.125E+00   -.305E-02 0.100E-03 -.152E-03
   0.300E+02 -.503E+02 0.657E+01   -.305E+02 0.498E+02 -.607E+01   -.522E+00 -.379E+00 0.194E+00   0.547E-02 0.356E-02 -.767E-03
   0.298E+02 0.504E+02 0.751E+01   -.303E+02 -.499E+02 -.698E+01   -.475E+00 0.416E+00 0.233E+00   0.579E-02 -.397E-02 -.148E-02
   0.598E+01 0.235E+00 0.109E+02   -.605E+01 -.238E+00 -.109E+02   -.103E+00 0.414E-01 0.191E-01   0.245E-02 -.206E-02 -.759E-04
   0.375E+00 -.200E+02 0.464E+01   -.377E+00 0.198E+02 -.452E+01   -.245E-01 -.206E+00 0.809E-01   -.514E-03 0.183E-02 -.316E-02
   -.202E+00 0.202E+02 0.462E+01   0.212E+00 -.200E+02 -.450E+01   0.240E-01 0.207E+00 0.815E-01   -.216E-02 -.277E-02 -.369E-02
   0.644E+00 -.286E+00 0.760E+01   -.644E+00 0.292E+00 -.754E+01   0.509E-01 -.209E-01 0.992E-01   -.244E-02 -.550E-03 0.652E-03
   -.298E+02 -.504E+02 0.759E+01   0.303E+02 0.499E+02 -.706E+01   0.470E+00 -.416E+00 0.238E+00   -.327E-02 0.474E-02 -.302E-02
   -.300E+02 0.504E+02 0.663E+01   0.304E+02 -.499E+02 -.613E+01   0.528E+00 0.380E+00 0.195E+00   -.552E-02 -.230E-02 -.211E-02
   -.610E+01 -.210E+00 0.109E+02   0.619E+01 0.212E+00 -.109E+02   0.123E+00 -.230E-01 0.238E-01   -.404E-02 0.393E-03 -.195E-02
   0.149E+03 0.197E+00 0.222E+03   -.149E+03 -.187E+00 -.221E+03   0.636E+00 0.127E-01 0.113E+01   0.281E-02 0.125E-02 0.191E-03
   0.380E+02 0.597E+02 0.269E+02   -.381E+02 -.597E+02 -.271E+02   -.577E-01 -.681E-01 -.239E+00   0.474E-02 -.349E-02 -.129E-03
   0.379E+02 -.601E+02 0.272E+02   -.380E+02 0.601E+02 -.274E+02   -.498E-01 0.579E-01 -.238E+00   0.619E-02 0.231E-02 -.265E-03
   0.992E-03 0.160E+00 0.502E+02   0.147E-03 -.161E+00 -.497E+02   -.101E-02 0.253E-02 0.691E+00   -.152E-02 0.646E-03 -.185E-02
   0.188E+00 0.218E+02 0.162E+02   -.190E+00 -.219E+02 -.162E+02   -.595E-02 0.234E-01 0.369E-01   -.160E-02 -.196E-02 -.192E-02
   0.242E+00 -.215E+02 0.161E+02   -.235E+00 0.216E+02 -.161E+02   0.541E-02 -.131E-01 0.363E-01   -.140E-02 0.127E-02 -.740E-03
   -.149E+03 -.181E+00 0.222E+03   0.149E+03 0.165E+00 -.221E+03   -.636E+00 -.122E-01 0.113E+01   -.160E-02 0.737E-03 -.498E-03
   -.381E+02 0.600E+02 0.272E+02   0.381E+02 -.600E+02 -.274E+02   0.494E-01 -.611E-01 -.238E+00   -.391E-02 -.313E-02 -.125E-02
   -.381E+02 -.599E+02 0.268E+02   0.381E+02 0.598E+02 -.270E+02   0.555E-01 0.686E-01 -.243E+00   -.390E-02 0.238E-02 -.116E-02
   -.750E-02 0.725E-01 -.111E+03   0.126E-01 -.799E-01 0.112E+03   -.522E-02 0.512E-02 -.690E+00   0.725E-03 0.651E-03 0.508E-02
   0.467E+00 0.366E+02 0.766E+02   -.524E+00 -.360E+02 -.834E+02   0.502E-01 -.512E+00 0.588E+01   0.269E-03 -.441E-02 0.333E-02
   -.612E+00 -.366E+02 0.766E+02   0.677E+00 0.360E+02 -.834E+02   -.585E-01 0.517E+00 0.588E+01   0.155E-02 0.339E-02 0.337E-02
   0.370E+02 0.436E+00 0.831E+02   -.364E+02 -.496E+00 -.913E+02   -.552E+00 0.522E-01 0.718E+01   0.286E-02 0.980E-03 0.478E-03
   0.397E+01 0.166E+02 0.870E+02   -.321E+01 -.166E+02 -.940E+02   -.662E+00 -.415E-01 0.614E+01   0.100E-02 0.556E-03 0.124E-02
   0.371E+01 -.158E+02 0.868E+02   -.293E+01 0.157E+02 -.938E+02   -.684E+00 0.115E+00 0.612E+01   0.146E-02 -.244E-03 0.105E-02
   -.370E+02 -.432E+00 0.830E+02   0.364E+02 0.494E+00 -.912E+02   0.549E+00 -.560E-01 0.717E+01   -.343E-02 0.666E-04 0.158E-02
   -.384E+01 0.159E+02 0.868E+02   0.306E+01 -.157E+02 -.938E+02   0.677E+00 -.118E+00 0.612E+01   -.201E-02 -.201E-03 0.182E-02
   -.401E+01 -.167E+02 0.870E+02   0.325E+01 0.166E+02 -.941E+02   0.658E+00 0.393E-01 0.614E+01   -.234E-02 -.769E-03 0.171E-02
   0.312E+00 -.311E+03 -.214E+03   -.367E+00 0.328E+03 0.230E+03   0.506E-01 -.155E+02 -.140E+02   -.118E-02 0.783E-03 -.283E-03
   -.254E+00 0.311E+03 -.214E+03   0.297E+00 -.329E+03 0.230E+03   -.405E-01 0.155E+02 -.140E+02   0.254E-02 -.547E-03 0.373E-03
   0.583E-03 0.561E-01 -.120E+03   -.619E-02 -.616E-01 0.128E+03   0.432E-02 0.467E-02 -.668E+01   0.932E-03 -.529E-03 -.199E-03
   0.656E+02 -.203E+02 -.105E+03   -.677E+02 0.192E+02 0.112E+03   0.184E+01 0.972E+00 -.602E+01   0.262E-02 0.164E-02 0.169E-02
   0.659E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.186E+01 -.991E+00 -.599E+01   0.634E-03 -.925E-03 0.148E-02
   0.443E+01 0.985E-01 -.995E+02   -.437E+01 -.113E+00 0.106E+03   -.534E-01 0.126E-01 -.597E+01   0.119E-02 0.268E-03 0.116E-02
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.188E+02 0.111E+03   -.186E+01 0.997E+00 -.599E+01   -.137E-02 0.170E-02 0.222E-02
   -.656E+02 0.205E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.957E+00 -.600E+01   -.247E-02 -.129E-02 0.263E-02
   -.439E+01 -.305E-01 -.997E+02   0.433E+01 0.335E-01 0.107E+03   0.556E-01 -.234E-02 -.599E+01   -.201E-02 -.450E-03 0.139E-02
   -.102E-01 0.751E-02 0.150E+03   0.944E-02 -.813E-02 -.151E+03   0.316E-03 0.315E-04 0.152E+01   0.961E-03 0.700E-03 -.765E-02
   0.531E-01 0.497E+02 -.746E+02   -.632E-01 -.499E+02 0.817E+02   0.807E-02 0.171E+00 -.619E+01   0.785E-03 -.167E-02 0.791E-03
   -.931E-01 -.497E+02 -.746E+02   0.967E-01 0.499E+02 0.817E+02   -.210E-02 -.173E+00 -.620E+01   0.169E-03 0.925E-03 0.562E-03
   0.401E+02 0.104E+00 -.467E+02   -.392E+02 -.116E+00 0.507E+02   -.733E+00 0.100E-01 -.348E+01   0.135E-02 0.423E-03 0.239E-03
   0.159E+02 0.143E+02 -.937E+02   -.163E+02 -.141E+02 0.101E+03   0.337E+00 -.211E+00 -.654E+01   0.378E-02 -.335E-02 0.861E-03
   0.156E+02 -.143E+02 -.938E+02   -.159E+02 0.140E+02 0.101E+03   0.309E+00 0.214E+00 -.656E+01   0.461E-02 0.400E-02 -.291E-03
   -.401E+02 -.390E-01 -.468E+02   0.392E+02 0.457E-01 0.508E+02   0.727E+00 -.609E-02 -.348E+01   -.169E-02 0.447E-03 0.108E-03
   -.155E+02 0.144E+02 -.938E+02   0.159E+02 -.142E+02 0.101E+03   -.300E+00 -.208E+00 -.656E+01   -.447E-02 -.402E-02 0.315E-03
   -.157E+02 -.144E+02 -.937E+02   0.161E+02 0.142E+02 0.101E+03   -.329E+00 0.206E+00 -.655E+01   -.470E-02 0.313E-02 0.733E-03
   0.265E+03 0.171E+00 0.123E+03   -.283E+03 -.223E+00 -.136E+03   0.155E+02 0.452E-01 0.107E+02   0.310E-02 0.529E-04 0.761E-03
   0.300E+02 0.372E+02 0.103E+03   -.306E+02 -.366E+02 -.110E+03   0.485E+00 -.506E+00 0.674E+01   0.178E-02 -.249E-02 0.448E-03
   0.298E+02 -.378E+02 0.103E+03   -.303E+02 0.372E+02 -.110E+03   0.454E+00 0.463E+00 0.675E+01   0.280E-02 0.161E-02 0.341E-03
   0.327E-01 -.450E-02 0.780E+02   -.315E-01 0.565E-02 -.818E+02   -.124E-02 -.133E-02 0.336E+01   -.746E-03 0.376E-03 0.567E-03
   0.102E+00 0.289E+02 0.101E+03   -.108E+00 -.301E+02 -.108E+03   0.619E-02 0.987E+00 0.634E+01   -.102E-02 0.690E-03 0.175E-02
   -.613E-01 -.290E+02 0.101E+03   0.780E-01 0.301E+02 -.108E+03   -.150E-01 -.993E+00 0.633E+01   -.902E-03 -.874E-03 0.120E-02
   -.265E+03 -.184E+00 0.123E+03   0.283E+03 0.234E+00 -.136E+03   -.155E+02 -.449E-01 0.107E+02   -.219E-02 0.696E-03 0.878E-03
   -.300E+02 0.377E+02 0.103E+03   0.305E+02 -.372E+02 -.110E+03   -.465E+00 -.472E+00 0.675E+01   -.124E-02 -.252E-02 0.102E-02
   -.301E+02 -.372E+02 0.103E+03   0.307E+02 0.366E+02 -.110E+03   -.492E+00 0.502E+00 0.675E+01   -.111E-02 0.196E-02 0.878E-03
   0.304E+02 -.365E+02 0.146E+03   -.300E+02 0.365E+02 -.153E+03   -.383E+00 -.222E-01 0.629E+01   0.355E-02 0.286E-02 -.206E-03
   0.306E+02 0.362E+02 0.145E+03   -.302E+02 -.362E+02 -.152E+03   -.364E+00 -.962E-02 0.621E+01   0.205E-02 -.283E-02 0.367E-03
   0.809E+01 0.246E+00 0.109E+03   -.788E+01 -.270E+00 -.116E+03   -.191E+00 0.211E-01 0.621E+01   0.800E-02 -.560E-03 0.543E-03
   0.592E-01 -.796E+01 0.112E+03   -.611E-01 0.787E+01 -.119E+03   -.127E-03 0.784E-01 0.638E+01   0.593E-03 0.249E-02 -.167E-02
   0.341E-01 0.774E+01 0.112E+03   -.324E-01 -.763E+01 -.119E+03   0.364E-03 -.988E-01 0.639E+01   -.172E-02 -.251E-02 -.172E-02
   0.390E-01 -.286E+00 0.106E+03   -.274E-01 0.310E+00 -.114E+03   -.951E-02 -.202E-01 0.626E+01   -.501E-03 -.482E-03 -.322E-02
   -.307E+02 -.362E+02 0.145E+03   0.303E+02 0.362E+02 -.152E+03   0.359E+00 0.915E-02 0.620E+01   -.152E-02 0.364E-02 -.513E-03
   -.305E+02 0.366E+02 0.146E+03   0.300E+02 -.366E+02 -.153E+03   0.382E+00 0.261E-01 0.629E+01   -.210E-02 -.272E-02 -.551E-03
   -.809E+01 -.174E+00 0.109E+03   0.788E+01 0.191E+00 -.116E+03   0.197E+00 -.145E-01 0.621E+01   -.718E-02 -.351E-03 0.236E-03
   0.222E+02 -.468E+00 -.112E+03   -.223E+02 0.517E+00 0.122E+03   0.891E-01 -.425E-01 -.869E+01   0.258E-02 0.521E-03 -.441E-02
   0.738E+01 0.116E+02 -.838E+02   -.723E+01 -.107E+02 0.902E+02   -.133E+00 -.773E+00 -.565E+01   0.280E-02 -.285E-02 0.515E-03
   0.729E+01 -.127E+02 -.839E+02   -.713E+01 0.119E+02 0.904E+02   -.147E+00 0.656E+00 -.566E+01   0.369E-02 0.204E-02 0.878E-03
   0.940E-02 0.136E+00 -.110E+03   -.783E-02 -.149E+00 0.119E+03   -.785E-03 0.117E-01 -.771E+01   -.969E-03 0.488E-03 -.354E-02
   0.286E+00 0.593E+01 -.929E+02   -.305E+00 -.555E+01 0.999E+02   0.179E-01 -.337E+00 -.610E+01   -.165E-02 -.339E-02 -.148E-02
   0.408E-01 -.553E+01 -.930E+02   -.362E-01 0.510E+01 0.100E+03   -.378E-02 0.382E+00 -.612E+01   -.447E-03 0.236E-02 -.160E-02
   -.222E+02 0.438E+00 -.112E+03   0.223E+02 -.482E+00 0.122E+03   -.888E-01 0.365E-01 -.869E+01   -.109E-02 0.121E-02 -.500E-02
   -.724E+01 0.126E+02 -.839E+02   0.706E+01 -.118E+02 0.904E+02   0.162E+00 -.673E+00 -.566E+01   -.215E-02 -.264E-02 0.204E-04
   -.730E+01 -.118E+02 -.837E+02   0.714E+01 0.109E+02 0.901E+02   0.146E+00 0.759E+00 -.564E+01   -.197E-02 0.155E-02 -.386E-03
   0.435E+02 -.398E+02 -.136E+03   -.448E+02 0.395E+02 0.143E+03   0.117E+01 0.239E+00 -.625E+01   0.400E-02 0.162E-02 -.107E-03
   0.418E+02 0.394E+02 -.137E+03   -.429E+02 -.391E+02 0.144E+03   0.981E+00 -.263E+00 -.636E+01   0.326E-02 -.110E-02 -.416E-03
   0.837E+01 0.396E+00 -.109E+03   -.901E+01 -.425E+00 0.117E+03   0.560E+00 0.262E-01 -.652E+01   0.409E-02 -.931E-03 0.929E-03
   0.149E+01 -.797E+01 -.119E+03   -.166E+01 0.759E+01 0.127E+03   0.148E+00 0.331E+00 -.709E+01   -.127E-02 -.313E-02 -.203E-02
   -.119E+01 0.800E+01 -.119E+03   0.133E+01 -.762E+01 0.127E+03   -.126E+00 -.330E+00 -.709E+01   -.184E-02 0.325E-02 -.215E-02
   0.539E+00 -.550E-01 -.107E+03   -.581E+00 0.544E-01 0.115E+03   0.360E-01 0.879E-03 -.656E+01   -.106E-02 -.273E-03 -.309E-03
   -.417E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.970E+00 0.258E+00 -.637E+01   -.218E-02 0.140E-02 0.215E-03
   -.434E+02 0.399E+02 -.136E+03   0.447E+02 -.396E+02 0.143E+03   -.115E+01 -.237E+00 -.626E+01   -.192E-02 -.134E-02 0.632E-03
   -.811E+01 -.447E+00 -.109E+03   0.871E+01 0.480E+00 0.117E+03   -.527E+00 -.287E-01 -.650E+01   -.264E-02 -.859E-04 0.697E-03
   0.640E+00 -.415E+02 0.608E+02   -.720E+00 0.430E+02 -.645E+02   0.707E-01 -.129E+01 0.319E+01   0.176E-02 0.409E-02 0.380E-04
   -.681E+00 0.416E+02 0.608E+02   0.755E+00 -.431E+02 -.645E+02   -.625E-01 0.129E+01 0.319E+01   0.151E-02 -.359E-02 -.167E-03
   -.458E+00 0.296E-01 0.103E+03   0.502E+00 -.327E-01 -.110E+03   -.378E-01 0.331E-02 0.624E+01   0.122E-02 -.615E-03 -.141E-02
   0.227E+02 -.201E+02 0.106E+03   -.237E+02 0.208E+02 -.114E+03   0.789E+00 -.654E+00 0.728E+01   0.241E-02 0.298E-02 -.204E-02
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.209E+02 -.114E+03   0.700E+00 0.662E+00 0.732E+01   0.149E-02 -.195E-02 -.281E-02
   0.804E+01 -.245E-01 0.102E+03   -.825E+01 0.249E-01 -.109E+03   0.180E+00 0.655E-03 0.645E+01   0.130E-02 -.635E-03 0.188E-02
   -.220E+02 -.202E+02 0.106E+03   0.228E+02 0.210E+02 -.115E+03   -.691E+00 -.666E+00 0.732E+01   -.341E-02 0.225E-02 -.275E-02
   -.228E+02 0.202E+02 0.106E+03   0.237E+02 -.209E+02 -.114E+03   -.790E+00 0.657E+00 0.729E+01   -.340E-02 -.247E-02 -.160E-02
   -.909E+01 -.989E-01 0.102E+03   0.943E+01 0.104E+00 -.109E+03   -.292E+00 -.456E-02 0.641E+01   -.130E-02 -.327E-03 0.733E-03
 -----------------------------------------------------------------------------------------------
   0.377E-02 -.145E-01 0.144E+02   -.192E-12 0.519E-12 -.256E-12   0.403E-01 0.620E-02 -.252E+01   -.188E-02 -.201E-02 -.215E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00030      5.64027      2.38476         0.001741      0.007054     -0.000146
     -0.00018      9.45479      2.38489        -0.000642     -0.000926     -0.001947
      3.82501      1.88677      2.35069         0.006202      0.001827     -0.008833
      3.77154      5.66628      2.39978        -0.002947     -0.000613     -0.005516
      3.77154      9.42839      2.40014        -0.007290      0.004727     -0.003595
      7.49629      1.88700      2.35086        -0.006080     -0.001571     -0.012735
      7.55018      5.66641      2.40015         0.004506     -0.001420     -0.003904
      7.54985      9.42904      2.39988         0.003770      0.001303     -0.008282
     -0.00294     -0.08085      0.11268        -0.000287     -0.003411     -0.002103
      0.00258      3.85477      0.11233        -0.003583      0.003002      0.000304
      0.00001      7.54764     -0.01392        -0.001272      0.001723     -0.002901
      3.75396     -0.01023     -0.01704        -0.003924     -0.001200     -0.000182
      3.76352      3.78140     -0.01758        -0.000454     -0.001448      0.000298
      3.77397      7.54696     -0.00424        -0.003876      0.000404     -0.003807
      7.55717     -0.00739     -0.01756         0.001676      0.001651      0.002342
      7.56649      3.78411     -0.01731         0.004043     -0.000810     -0.003866
      7.54775      7.54834     -0.00350         0.005164      0.000282     -0.005688
      1.85115     -0.03066      7.20018         0.001897     -0.002299      0.006599
      1.85697      3.80746      7.20296        -0.001245      0.004034      0.001491
      1.88531      7.54940      7.18081         0.000707      0.003652     -0.003255
      5.65725     -0.01655      7.20492         0.001242     -0.000490      0.004981
      5.66354      3.78946      7.20479         0.004857      0.000069      0.006989
      5.66300      7.54659      7.18757         0.005152      0.000844      0.000272
      9.46395     -0.03345      7.20322         0.000424     -0.002437      0.000730
      9.46992      3.80488      7.20024        -0.003422      0.000166      0.004466
      9.43824      7.54652      7.18063         0.002522      0.000890     -0.001745
      1.98012      1.88835      4.86945        -0.008409     -0.002855      0.002998
      1.88528      5.66221      4.77557        -0.002346      0.004147     -0.001212
      1.88494      9.43337      4.77538        -0.001594     -0.000815     -0.005400
      5.66063      1.88685      4.84498        -0.001258     -0.001782      0.006981
      5.66062      5.65977      4.79282         0.001252      0.006175      0.000413
      5.66068      9.43537      4.79302         0.000307     -0.006121      0.004156
      9.34124      1.88562      4.86948         0.006594      0.001060      0.004107
      9.43642      5.66188      4.77522         0.000441      0.002548      0.001035
      9.43599      9.43327      4.77527         0.001409     -0.002681      0.000547
      0.00018      1.88706      0.14096        -0.000457     -0.000942     -0.002540
     -0.00115      5.71141      0.36794         0.001181     -0.006170      0.003454
      0.00148      9.38402      0.36802        -0.000584      0.004213      0.003159
      3.80864      1.88650      0.39354        -0.003883      0.001430      0.002872
      3.79829      5.66115      0.42440        -0.000124      0.000743     -0.000278
      3.79587      9.43371      0.42387         0.000763     -0.002876      0.001068
      7.51230      1.88743      0.39352         0.003642     -0.002696      0.004585
      7.52573      5.66147      0.42388        -0.000791      0.002028      0.001299
      7.52319      9.43431      0.42441         0.000134     -0.002255      0.000951
     -0.00432     -0.07157      1.90641         0.001753     -0.000182     -0.003516
      0.00371      3.84550      1.90611        -0.001886     -0.001394     -0.001597
     -0.00014      7.54767      1.95230         0.000052     -0.000904     -0.003140
      3.68651      0.01676      1.99484         0.001689     -0.000298      0.003115
      3.68825      3.75649      1.99491         0.001208      0.000294      0.002391
      3.78067      7.54771      1.98965         0.002394      0.000020      0.000106
      7.63278      0.01747      1.99505        -0.001165     -0.000886      0.003054
      7.63449      3.75713      1.99482        -0.001352     -0.001071      0.003967
      7.54087      7.54756      1.98954        -0.002575     -0.000204      0.000872
     -0.00005      1.88699      4.65168         0.000356      0.000044      0.004218
      0.00037      5.64882      4.38423        -0.000510     -0.000719      0.001917
     -0.00038      9.44650      4.38420         0.001344      0.000035      0.002941
      3.79852      1.88692      4.37208         0.003548      0.000142      0.003074
      3.78297      5.67334      4.37618         0.002781      0.001732      0.001115
      3.78221      9.42159      4.37590         0.003734     -0.001989      0.000855
      7.52272      1.88677      4.37210        -0.005467      0.000140      0.003749
      7.53928      5.67313      4.37574        -0.003151      0.001634      0.001311
      7.53847      9.42215      4.37606        -0.004445     -0.002272      0.001455
      1.86856      1.88570      2.79246        -0.000392      0.000924      0.002898
      1.89416      5.68010      2.81373         0.003582     -0.000356      0.001781
      1.89308      9.41697      2.81350         0.007078     -0.001486      0.002793
      5.66063      1.88694      2.79681        -0.001236     -0.000064     -0.000963
      5.66100      5.61277      2.79968        -0.000326     -0.000273      0.005668
      5.66042      9.48254      2.79962        -0.001606     -0.000406      0.005660
      9.45266      1.88823      2.79244         0.000568     -0.000820      0.002768
      9.42829      5.67845      2.81338        -0.004261      0.000935      0.002338
      9.42718      9.41529      2.81368        -0.003498     -0.000244      0.001584
      1.93409     -0.00606      5.19098         0.000009      0.007539     -0.001997
      1.93533      3.78062      5.19008         0.001274     -0.008040      0.000104
      1.89508      7.54803      5.20360        -0.003446      0.000153     -0.000361
      5.65954     -0.00189      5.21442        -0.001415     -0.000853     -0.001149
      5.66150      3.77525      5.21447         0.000001      0.001315      0.000103
      5.66171      7.54720      5.20453        -0.000220      0.000731     -0.003426
      9.38607     -0.00668      5.18998        -0.001781      0.008435     -0.000496
      9.38727      3.78004      5.19089        -0.000045     -0.008782     -0.002606
      9.42660      7.54743      5.20347         0.002951     -0.000426     -0.000522
      1.89424      1.88759      6.77217         0.000071      0.001469     -0.001927
      1.88182      5.66121      6.77471         0.001623      0.001134     -0.000782
      1.88024      9.43468      6.77470         0.000882     -0.000208      0.000570
      5.66050      1.88663      6.78008        -0.000476      0.000803      0.002854
      5.66166      5.65985      6.77867        -0.000807     -0.002732     -0.002464
      5.66045      9.43476      6.77855        -0.000288      0.003093     -0.002937
      9.42690      1.88635      6.77210        -0.000421     -0.000908     -0.002070
      9.44112      5.66078      6.77459        -0.000529     -0.001229      0.000095
      9.43954      9.43426      6.77464        -0.001719     -0.001928     -0.000572
      1.88565     -0.05393      9.16258         0.000143      0.001254     -0.000260
      1.88929      3.82909      9.16214        -0.001534     -0.001730     -0.002087
      1.90108      7.54675      9.15530         0.009365      0.000567     -0.000353
      5.65883     -0.02497      9.17835        -0.002203      0.001968     -0.004831
      5.66227      3.79865      9.17830        -0.001140     -0.001485     -0.004624
      5.66154      7.54730      9.16210        -0.002172      0.000111      0.000833
      9.43191     -0.05493      9.16212         0.001111      0.001445      0.000604
      9.43531      3.82789      9.16233         0.003222     -0.001675      0.001225
      9.42080      7.54883      9.15527        -0.007512     -0.000822      0.000204
     -0.00148      0.02604      7.55408         0.002478     -0.001776     -0.002924
      0.00106      3.74795      7.55410         0.003988      0.001336     -0.003122
      0.00022      7.54772      7.57223         0.001786     -0.000038     -0.003638
      3.77158      0.01225      7.60565        -0.000167     -0.002013     -0.001981
      3.77529      3.76097      7.60546        -0.001871      0.002385     -0.000533
      3.77755      7.54769      7.59406        -0.000706      0.000406      0.001385
      7.54592      0.01286      7.60560        -0.002464     -0.002408     -0.000879
      7.54941      3.76130      7.60549        -0.001400      0.002360     -0.001346
      7.54513      7.54725      7.59383         0.000043      0.000058      0.001334
 -----------------------------------------------------------------------------------
    total drift:                                0.026441      0.006890     -0.226954


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02044359 eV

  energy  without entropy=    -1173.02044359  energy(sigma->0) =    -1173.02044359
 
 d Force =-0.3407534E-06[-0.118E-05, 0.497E-06]  d Energy =-0.1763779E-05 0.142E-05
 d Force =-0.3924367E-02[-0.393E-02,-0.392E-02]  d Ewald  =-0.3924367E-02-0.291E-10


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


    POTLOK:  cpu time    2.7128: real time    2.7796


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




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


    WAVPRE:  cpu time    0.0371: real time    0.0496
    FEWALD:  cpu time    0.0047: real time    0.0048

 real space projection operators:
  total allocation   :      26256.48 KBytes
  max/ min on nodes  :       2195.84       2175.95

    ORTHCH:  cpu time    0.3316: real time    0.3444
     LOOP+:  cpu time  249.5228: real time  255.3295


--------------------------------------- Iteration     43(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3195: real time    0.3230
    SETDIJ:  cpu time    2.4289: real time    2.4425
     EDDAV:  cpu time   59.3307: real time   60.4320
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1253
    MIXING:  cpu time    0.0018: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.2067: real time   63.3254

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.8782004E-03  (-0.4209123E-02)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9570992 magnetization       0.8748562

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.44580915
  -Hartree energ DENC   =    -26140.04191386
  -exchange      EXHF   =      2657.73094149
  -V(xc)+E(xc)   XCENC  =      3212.53725842
  PAW double counting   =    103454.80439157  -102502.73115823
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69039618
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01956307 eV

  energy without entropy =    -1173.01956307  energy(sigma->0) =    -1173.01956307
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   2)  ---------------------------------------


    POTLOK:  cpu time    0.4040: real time    0.4073
    SETDIJ:  cpu time    2.4360: real time    2.4424
     EDDAV:  cpu time   59.8499: real time   60.2056
       DOS:  cpu time    0.0009: real time    0.0011
    CHARGE:  cpu time    0.1191: real time    0.1192
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.8113: real time   63.1769

 eigenvalue-minimisations  :  2584
 total energy-change (2. order) :-0.8868967E-03  (-0.4230684E-03)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569462 magnetization       0.8748766

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.44580915
  -Hartree energ DENC   =    -26140.03201481
  -exchange      EXHF   =      2657.73069963
  -V(xc)+E(xc)   XCENC  =      3212.53706592
  PAW double counting   =    103454.79200183  -102502.71967424
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.69984202
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02044996 eV

  energy without entropy =    -1173.02044996  energy(sigma->0) =    -1173.02044996
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3187: real time    0.3192
    SETDIJ:  cpu time    2.4563: real time    2.4571
     EDDAV:  cpu time   58.7886: real time   59.5344
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1177: real time    0.1177
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6835: real time   62.4305

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) :-0.5851292E-04  (-0.4066677E-04)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569771 magnetization       0.8748663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.44580915
  -Hartree energ DENC   =    -26140.02701820
  -exchange      EXHF   =      2657.73131450
  -V(xc)+E(xc)   XCENC  =      3212.53703819
  PAW double counting   =    103454.76797939  -102502.69562971
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70550639
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02050848 eV

  energy without entropy =    -1173.02050848  energy(sigma->0) =    -1173.02050848
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     43(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3177: real time    0.3181
    SETDIJ:  cpu time    2.4471: real time    2.4479
     EDDAV:  cpu time   57.7226: real time   58.1077
       DOS:  cpu time    0.0009: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time   60.4883: real time   60.8749

 eigenvalue-minimisations  :  2072
 total energy-change (2. order) : 0.3720954E-05  (-0.2298752E-05)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569771 magnetization       0.8748663

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.44580915
  -Hartree energ DENC   =    -26140.02465606
  -exchange      EXHF   =      2657.73152617
  -V(xc)+E(xc)   XCENC  =      3212.53701103
  PAW double counting   =    103454.74906972  -102502.67672354
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70804581
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02050475 eV

  energy without entropy =    -1173.02050475  energy(sigma->0) =    -1173.02050475
  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 -72.2302       2 -72.2303       3 -72.4464       4 -72.5264       5 -72.5275
       6 -72.4464       7 -72.5270       8 -72.5262       9 -72.0740      10 -72.0736
      11 -72.2669      12 -72.5190      13 -72.5184      14 -72.5208      15 -72.5180
      16 -72.5186      17 -72.5204      18 -72.4984      19 -72.4972      20 -72.5050
      21 -72.5178      22 -72.5179      23 -72.5013      24 -72.4970      25 -72.4982
      26 -72.5050      27 -72.5513      28 -72.5067      29 -72.5075      30 -72.5545
      31 -72.5192      32 -72.5191      33 -72.5513      34 -72.5075      35 -72.5067
      36 -65.0334      37 -64.1836      38 -64.1845      39 -64.2540      40 -64.2049
      41 -64.2095      42 -64.2538      43 -64.2088      44 -64.2048      45 -63.8958
      46 -63.8962      47 -63.7973      48 -64.2610      49 -64.2603      50 -64.2175
      51 -64.2603      52 -64.2609      53 -64.2181      54 -65.1989      55 -64.1494
      56 -64.1497      57 -64.3557      58 -64.1820      59 -64.1827      60 -64.3559
      61 -64.1834      62 -64.1823      63 -65.0994      64 -64.1915      65 -64.1924
      66 -64.3554      67 -64.1873      68 -64.1876      69 -65.0996      70 -64.1918
      71 -64.1915      72 -64.1815      73 -64.1804      74 -64.1663      75 -64.2050
      76 -64.2046      77 -64.1830      78 -64.1796      79 -64.1814      80 -64.1660
      81 -64.3741      82 -64.2324      83 -64.2358      84 -64.2714      85 -64.2328
      86 -64.2292      87 -64.3741      88 -64.2348      89 -64.2339      90 -64.1686
      91 -64.1608      92 -64.1595      93 -64.1519      94 -64.1531      95 -64.1728
      96 -64.1611      97 -64.1677      98 -64.1594      99 -64.1063     100 -64.1085
     101 -64.1419     102 -64.1799     103 -64.1798     104 -64.1693     105 -64.1798
     106 -64.1792     107 -64.1754
 
 
 
 E-fermi :   2.3972     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3971804800

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5255      1.00000
      2     -58.5074      1.00000
      3     -58.5034      1.00000
      4     -58.5027      1.00000
      5     -58.5018      1.00000
      6     -58.4990      1.00000
      7     -58.4929      1.00000
      8     -58.4905      1.00000
      9     -58.4870      1.00000
     10     -58.4839      1.00000
     11     -58.4824      1.00000
     12     -58.4804      1.00000
     13     -58.4791      1.00000
     14     -58.4769      1.00000
     15     -58.4764      1.00000
     16     -58.4754      1.00000
     17     -58.4736      1.00000
     18     -58.4684      1.00000
     19     -58.4675      1.00000
     20     -58.4666      1.00000
     21     -58.4640      1.00000
     22     -58.4591      1.00000
     23     -58.4566      1.00000
     24     -58.4536      1.00000
     25     -58.4520      1.00000
     26     -58.4509      1.00000
     27     -58.4488      1.00000
     28     -58.4485      1.00000
     29     -58.4020      1.00000
     30     -58.4009      1.00000
     31     -58.2510      1.00000
     32     -58.2081      1.00000
     33     -58.2064      1.00000
     34     -58.0579      1.00000
     35     -58.0572      1.00000
     36     -33.3318      1.00000
     37     -33.3250      1.00000
     38     -33.3242      1.00000
     39     -33.3183      1.00000
     40     -33.3126      1.00000
     41     -33.3066      1.00000
     42     -33.2888      1.00000
     43     -33.2886      1.00000
     44     -33.2844      1.00000
     45     -33.2652      1.00000
     46     -33.2609      1.00000
     47     -33.2569      1.00000
     48     -33.2532      1.00000
     49     -33.2413      1.00000
     50     -33.2409      1.00000
     51     -33.2386      1.00000
     52     -33.2328      1.00000
     53     -33.2279      1.00000
     54     -33.2120      1.00000
     55     -33.2100      1.00000
     56     -33.2069      1.00000
     57     -33.1957      1.00000
     58     -33.1924      1.00000
     59     -33.1910      1.00000
     60     -33.1801      1.00000
     61     -33.1782      1.00000
     62     -33.1719      1.00000
     63     -33.1450      1.00000
     64     -33.1418      1.00000
     65     -33.1346      1.00000
     66     -33.1311      1.00000
     67     -33.1310      1.00000
     68     -33.1256      1.00000
     69     -33.1195      1.00000
     70     -33.1189      1.00000
     71     -33.1138      1.00000
     72     -33.1087      1.00000
     73     -33.1074      1.00000
     74     -33.1045      1.00000
     75     -33.1042      1.00000
     76     -33.1024      1.00000
     77     -33.1010      1.00000
     78     -33.0938      1.00000
     79     -33.0913      1.00000
     80     -33.0901      1.00000
     81     -33.0895      1.00000
     82     -33.0868      1.00000
     83     -33.0837      1.00000
     84     -33.0813      1.00000
     85     -33.0805      1.00000
     86     -33.0720      1.00000
     87     -33.0708      1.00000
     88     -33.0706      1.00000
     89     -33.0522      1.00000
     90     -33.0496      1.00000
     91     -33.0460      1.00000
     92     -33.0435      1.00000
     93     -33.0401      1.00000
     94     -33.0390      1.00000
     95     -33.0355      1.00000
     96     -33.0274      1.00000
     97     -33.0199      1.00000
     98     -33.0193      1.00000
     99     -33.0137      1.00000
    100     -33.0043      1.00000
    101     -33.0001      1.00000
    102     -32.9999      1.00000
    103     -32.9918      1.00000
    104     -32.9864      1.00000
    105     -32.9861      1.00000
    106     -32.9799      1.00000
    107     -32.9759      1.00000
    108     -32.9743      1.00000
    109     -32.9731      1.00000
    110     -32.9716      1.00000
    111     -32.9698      1.00000
    112     -32.9638      1.00000
    113     -32.9606      1.00000
    114     -32.9523      1.00000
    115     -32.9518      1.00000
    116     -32.9515      1.00000
    117     -32.9514      1.00000
    118     -32.9488      1.00000
    119     -32.9374      1.00000
    120     -32.9357      1.00000
    121     -32.9331      1.00000
    122     -32.9241      1.00000
    123     -32.9185      1.00000
    124     -32.9130      1.00000
    125     -32.9120      1.00000
    126     -32.9041      1.00000
    127     -32.8997      1.00000
    128     -32.8972      1.00000
    129     -32.8935      1.00000
    130     -32.8334      1.00000
    131     -32.8130      1.00000
    132     -32.8011      1.00000
    133     -32.7513      1.00000
    134     -32.7421      1.00000
    135     -32.6915      1.00000
    136     -32.6816      1.00000
    137     -32.6303      1.00000
    138     -32.6281      1.00000
    139     -32.6276      1.00000
    140     -32.6174      1.00000
    141     -17.4119      1.00000
    142     -17.1329      1.00000
    143     -17.0682      1.00000
    144     -17.0127      1.00000
    145     -16.8801      1.00000
    146     -16.8133      1.00000
    147     -16.7556      1.00000
    148     -16.7514      1.00000
    149     -16.6747      1.00000
    150     -16.6192      1.00000
    151     -16.6165      1.00000
    152     -16.5809      1.00000
    153     -16.5522      1.00000
    154     -16.4052      1.00000
    155     -16.3213      1.00000
    156     -16.3205      1.00000
    157     -16.2595      1.00000
    158     -16.2573      1.00000
    159     -16.1061      1.00000
    160     -16.0886      1.00000
    161     -16.0356      1.00000
    162     -16.0143      1.00000
    163     -16.0087      1.00000
    164     -15.9970      1.00000
    165     -15.9864      1.00000
    166     -15.9843      1.00000
    167     -15.9784      1.00000
    168     -15.9652      1.00000
    169     -15.9549      1.00000
    170     -15.9414      1.00000
    171     -15.9273      1.00000
    172     -15.9131      1.00000
    173     -15.9122      1.00000
    174     -15.9037      1.00000
    175     -15.8955      1.00000
    176     -15.8932      1.00000
    177     -15.8862      1.00000
    178     -15.8651      1.00000
    179     -15.8550      1.00000
    180     -15.8371      1.00000
    181     -15.8112      1.00000
    182     -15.7623      1.00000
    183     -15.7554      1.00000
    184     -15.7287      1.00000
    185     -15.6954      1.00000
    186     -15.6936      1.00000
    187     -15.6827      1.00000
    188     -15.6661      1.00000
    189     -15.6401      1.00000
    190     -15.6332      1.00000
    191     -15.6313      1.00000
    192     -15.6046      1.00000
    193     -15.5986      1.00000
    194     -15.5951      1.00000
    195     -15.5702      1.00000
    196     -15.5684      1.00000
    197     -15.5522      1.00000
    198     -15.5499      1.00000
    199     -15.5484      1.00000
    200     -15.5379      1.00000
    201     -15.5267      1.00000
    202     -15.5042      1.00000
    203     -15.4972      1.00000
    204     -15.4936      1.00000
    205     -15.4867      1.00000
    206     -15.4341      1.00000
    207     -15.4117      1.00000
    208     -15.4038      1.00000
    209     -15.3911      1.00000
    210     -15.3813      1.00000
    211     -15.1441      1.00000
    212     -15.0425      1.00000
    213      -3.0782      1.00000
    214      -3.0628      1.00000
    215      -3.0492      1.00000
    216      -3.0369      1.00000
    217      -3.0290      1.00000
    218      -3.0198      1.00000
    219      -2.9963      1.00000
    220      -2.9955      1.00000
    221      -2.9816      1.00000
    222      -2.9679      1.00000
    223      -2.9600      1.00000
    224      -2.9507      1.00000
    225      -2.9434      1.00000
    226      -2.9313      1.00000
    227      -2.9284      1.00000
    228      -2.9210      1.00000
    229      -2.8804      1.00000
    230      -2.8559      1.00000
    231      -2.8399      1.00000
    232      -2.8338      1.00000
    233      -2.7342      1.00000
    234      -2.7125      1.00000
    235      -2.6395      1.00000
    236      -2.6031      1.00000
    237      -2.5369      1.00000
    238      -2.4902      1.00000
    239      -2.4460      1.00000
    240      -2.4047      1.00000
    241      -2.3684      1.00000
    242      -2.3024      1.00000
    243      -2.2634      1.00000
    244      -2.2530      1.00000
    245      -2.2055      1.00000
    246      -2.0998      1.00000
    247      -2.0769      1.00000
    248      -2.0529      1.00000
    249      -2.0342      1.00000
    250      -2.0302      1.00000
    251      -1.9949      1.00000
    252      -1.9685      1.00000
    253      -1.9595      1.00000
    254      -1.9506      1.00000
    255      -1.9452      1.00000
    256      -1.9344      1.00000
    257      -1.9329      1.00000
    258      -1.9224      1.00000
    259      -1.9108      1.00000
    260      -1.9073      1.00000
    261      -1.8915      1.00000
    262      -1.8831      1.00000
    263      -1.8794      1.00000
    264      -1.8742      1.00000
    265      -1.8466      1.00000
    266      -1.8331      1.00000
    267      -1.8109      1.00000
    268      -1.8107      1.00000
    269      -1.8068      1.00000
    270      -1.7567      1.00000
    271      -1.7298      1.00000
    272      -1.6827      1.00000
    273      -1.6608      1.00000
    274      -1.6604      1.00000
    275      -1.6180      1.00000
    276      -1.5260      1.00000
    277      -1.5196      1.00000
    278      -1.4863      1.00000
    279      -1.4818      1.00000
    280      -1.4694      1.00000
    281      -1.4672      1.00000
    282      -1.4261      1.00000
    283      -1.4153      1.00000
    284      -1.3991      1.00000
    285      -1.3625      1.00000
    286      -1.3575      1.00000
    287      -1.3179      1.00000
    288      -1.3131      1.00000
    289      -1.2977      1.00000
    290      -1.2833      1.00000
    291      -1.2812      1.00000
    292      -1.2571      1.00000
    293      -1.2377      1.00000
    294      -1.2199      1.00000
    295      -1.2162      1.00000
    296      -1.2149      1.00000
    297      -1.1944      1.00000
    298      -1.1737      1.00000
    299      -1.1727      1.00000
    300      -1.1536      1.00000
    301      -1.1436      1.00000
    302      -1.1305      1.00000
    303      -1.1279      1.00000
    304      -1.1232      1.00000
    305      -1.1203      1.00000
    306      -1.0951      1.00000
    307      -1.0945      1.00000
    308      -1.0909      1.00000
    309      -1.0871      1.00000
    310      -1.0549      1.00000
    311      -1.0541      1.00000
    312      -1.0459      1.00000
    313      -1.0327      1.00000
    314      -1.0315      1.00000
    315      -1.0061      1.00000
    316      -1.0041      1.00000
    317      -0.9987      1.00000
    318      -0.9621      1.00000
    319      -0.9304      1.00000
    320      -0.8635      1.00000
    321      -0.8379      1.00000
    322      -0.8293      1.00000
    323      -0.8287      1.00000
    324      -0.7400      1.00000
    325      -0.7264      1.00000
    326      -0.7250      1.00000
    327      -0.5160      1.00000
    328      -0.5053      1.00000
    329      -0.4838      1.00000
    330      -0.3894      1.00000
    331      -0.2989      1.00000
    332      -0.2531      1.00000
    333      -0.2483      1.00000
    334      -0.2297      1.00000
    335      -0.1841      1.00000
    336      -0.1730      1.00000
    337      -0.1469      1.00000
    338      -0.1466      1.00000
    339      -0.1329      1.00000
    340      -0.1320      1.00000
    341      -0.1300      1.00000
    342      -0.1236      1.00000
    343      -0.1234      1.00000
    344      -0.1077      1.00000
    345      -0.0999      1.00000
    346      -0.0321      1.00000
    347      -0.0038      1.00000
    348       0.0042      1.00000
    349       0.0442      1.00000
    350       0.1113      1.00000
    351       0.2102      1.00000
    352       0.3089      1.00000
    353       0.3280      1.00000
    354       0.3685      1.00000
    355       0.3748      1.00000
    356       0.3880      1.00000
    357       0.4120      1.00000
    358       0.4164      1.00000
    359       0.4501      1.00000
    360       0.4531      1.00000
    361       0.4539      1.00000
    362       0.4645      1.00000
    363       0.4853      1.00000
    364       0.5117      1.00000
    365       0.5309      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5666      1.00000
    369       0.6039      1.00000
    370       0.6419      1.00000
    371       0.6509      1.00000
    372       0.6817      1.00000
    373       0.6948      1.00000
    374       0.7426      1.00000
    375       0.7485      1.00000
    376       0.7851      1.00000
    377       0.8622      1.00000
    378       0.8651      1.00000
    379       0.9678      1.00000
    380       1.0112      1.00000
    381       1.0693      1.00000
    382       1.0885      1.00000
    383       1.0940      1.00000
    384       1.1088      1.00000
    385       1.1535      1.00000
    386       1.1729      1.00000
    387       1.1770      1.00000
    388       1.2168      1.00000
    389       1.2414      1.00000
    390       1.2518      1.00000
    391       1.2580      1.00000
    392       1.2596      1.00000
    393       1.2688      1.00000
    394       1.2786      1.00000
    395       1.2839      1.00000
    396       1.3050      1.00000
    397       1.3069      1.00000
    398       1.3252      1.00000
    399       1.3455      1.00000
    400       1.3698      1.00000
    401       1.3740      1.00000
    402       1.3786      1.00000
    403       1.4061      1.00000
    404       1.4172      1.00000
    405       1.4256      1.00000
    406       1.4442      1.00000
    407       1.4545      1.00000
    408       1.4547      1.00000
    409       1.5008      1.00000
    410       1.5242      1.00000
    411       1.5635      1.00000
    412       1.6370      1.00000
    413       1.6551      1.00000
    414       1.6731      1.00000
    415       1.7559      1.00000
    416       1.8392      1.00000
    417       1.8643      1.00000
    418       1.8683      1.00000
    419       1.8923      1.00000
    420       1.9089      1.00000
    421       1.9136      1.00000
    422       1.9449      1.00000
    423       2.0025      1.00000
    424       2.0102      1.00000
    425       2.0273      1.00000
    426       2.0307      1.00000
    427       2.0394      1.00000
    428       2.0484      1.00000
    429       5.9130      0.00000
    430       6.2810      0.00000
    431       6.3521      0.00000
    432       6.7147      0.00000
    433       6.8154      0.00000
    434       6.8416      0.00000
    435       6.8454      0.00000
    436       6.8891      0.00000
    437       6.9066      0.00000
    438       6.9108      0.00000
    439       6.9132      0.00000
    440       6.9262      0.00000
    441       7.0018      0.00000
    442       7.0056      0.00000
    443       7.0302      0.00000
    444       7.0350      0.00000
    445       7.0370      0.00000
    446       7.0475      0.00000
    447       7.0725      0.00000
    448       7.0898      0.00000
    449       7.1115      0.00000
    450       7.1194      0.00000
    451       7.1223      0.00000
    452       7.1298      0.00000
    453       7.1441      0.00000
    454       7.1576      0.00000
    455       7.1913      0.00000
    456       7.2058      0.00000
    457       7.2080      0.00000
    458       7.2168      0.00000
    459       7.2188      0.00000
    460       7.2581      0.00000
    461       7.2612      0.00000
    462       7.2724      0.00000
    463       7.2930      0.00000
    464       7.3202      0.00000
    465       7.3382      0.00000
    466       7.3421      0.00000
    467       7.3491      0.00000
    468       7.3824      0.00000
    469       7.3865      0.00000
    470       7.4302      0.00000
    471       7.4391      0.00000
    472       7.4404      0.00000
    473       7.4564      0.00000
    474       7.4569      0.00000
    475       7.4611      0.00000
    476       7.4660      0.00000
    477       7.4703      0.00000
    478       7.4802      0.00000
    479       7.4925      0.00000
    480       7.4960      0.00000
    481       7.5170      0.00000
    482       7.5285      0.00000
    483       7.5314      0.00000
    484       7.5382      0.00000
    485       7.5466      0.00000
    486       7.5700      0.00000
    487       7.6176      0.00000
    488       7.6269      0.00000
    489       7.6678      0.00000
    490       7.6796      0.00000
    491       7.7134      0.00000
    492       7.7259      0.00000
    493       7.7657      0.00000
    494       7.7659      0.00000
    495       7.7865      0.00000
    496       7.8054      0.00000
    497       7.8383      0.00000
    498       7.8646      0.00000
    499       7.8776      0.00000
    500       7.9039      0.00000
    501       7.9087      0.00000
    502       7.9456      0.00000
    503       7.9656      0.00000
    504       7.9818      0.00000
    505       7.9875      0.00000
    506       8.0392      0.00000
    507       8.0573      0.00000
    508       8.1550      0.00000
    509       8.1822      0.00000
    510       8.1856      0.00000
    511       8.2420      0.00000
    512       8.2571      0.00000
    513       8.3094      0.00000
    514       8.3479      0.00000
    515       8.3552      0.00000
    516       8.3623      0.00000
    517       8.3933      0.00000
    518       8.3955      0.00000
    519       8.4013      0.00000
    520       8.4081      0.00000
    521       8.4183      0.00000
    522       8.4352      0.00000
    523       8.4690      0.00000
    524       8.4892      0.00000
    525       8.4963      0.00000
    526       8.5245      0.00000
    527       8.5396      0.00000
    528       8.6123      0.00000
    529       8.6378      0.00000
    530       8.6406      0.00000
    531       8.6860      0.00000
    532       8.7357      0.00000
    533       8.7705      0.00000
    534       8.7738      0.00000
    535       8.8395      0.00000
    536       8.9150      0.00000
    537       9.0744      0.00000
    538       9.0846      0.00000
    539       9.0993      0.00000
    540       9.1365      0.00000
    541       9.1402      0.00000
    542       9.2089      0.00000
    543       9.2105      0.00000
    544       9.2521      0.00000
    545       9.2558      0.00000
    546       9.5865      0.00000
    547       9.6385      0.00000
    548       9.6863      0.00000
    549       9.7387      0.00000
    550       9.7434      0.00000
    551       9.7612      0.00000
    552       9.7692      0.00000
    553       9.7994      0.00000
    554       9.8225      0.00000
    555       9.8409      0.00000
    556       9.8422      0.00000
    557       9.8540      0.00000
    558       9.8901      0.00000
    559       9.9435      0.00000
    560       9.9878      0.00000
    561       9.9899      0.00000
    562      10.0310      0.00000
    563      10.0360      0.00000
    564      10.0484      0.00000
    565      10.0622      0.00000
    566      10.0814      0.00000
    567      10.1063      0.00000
    568      10.1492      0.00000
 Fermi energy:         2.3971804800

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5523      1.00000
      2     -58.5517      1.00000
      3     -58.5281      1.00000
      4     -58.5082      1.00000
      5     -58.5030      1.00000
      6     -58.5013      1.00000
      7     -58.4944      1.00000
      8     -58.4920      1.00000
      9     -58.4881      1.00000
     10     -58.4853      1.00000
     11     -58.4850      1.00000
     12     -58.4811      1.00000
     13     -58.4801      1.00000
     14     -58.4784      1.00000
     15     -58.4778      1.00000
     16     -58.4771      1.00000
     17     -58.4747      1.00000
     18     -58.4700      1.00000
     19     -58.4693      1.00000
     20     -58.4686      1.00000
     21     -58.4650      1.00000
     22     -58.4616      1.00000
     23     -58.4596      1.00000
     24     -58.4555      1.00000
     25     -58.4542      1.00000
     26     -58.4533      1.00000
     27     -58.4511      1.00000
     28     -58.4505      1.00000
     29     -58.4417      1.00000
     30     -58.4416      1.00000
     31     -58.2525      1.00000
     32     -58.2060      1.00000
     33     -58.2044      1.00000
     34     -58.0890      1.00000
     35     -58.0884      1.00000
     36     -33.3417      1.00000
     37     -33.3333      1.00000
     38     -33.3273      1.00000
     39     -33.3263      1.00000
     40     -33.3174      1.00000
     41     -33.3160      1.00000
     42     -33.3131      1.00000
     43     -33.2932      1.00000
     44     -33.2873      1.00000
     45     -33.2692      1.00000
     46     -33.2671      1.00000
     47     -33.2644      1.00000
     48     -33.2636      1.00000
     49     -33.2487      1.00000
     50     -33.2479      1.00000
     51     -33.2439      1.00000
     52     -33.2399      1.00000
     53     -33.2388      1.00000
     54     -33.2201      1.00000
     55     -33.2192      1.00000
     56     -33.2097      1.00000
     57     -33.2039      1.00000
     58     -33.2007      1.00000
     59     -33.1976      1.00000
     60     -33.1885      1.00000
     61     -33.1823      1.00000
     62     -33.1782      1.00000
     63     -33.1666      1.00000
     64     -33.1468      1.00000
     65     -33.1418      1.00000
     66     -33.1392      1.00000
     67     -33.1371      1.00000
     68     -33.1325      1.00000
     69     -33.1309      1.00000
     70     -33.1270      1.00000
     71     -33.1195      1.00000
     72     -33.1170      1.00000
     73     -33.1132      1.00000
     74     -33.1104      1.00000
     75     -33.1104      1.00000
     76     -33.1090      1.00000
     77     -33.1076      1.00000
     78     -33.1045      1.00000
     79     -33.0971      1.00000
     80     -33.0965      1.00000
     81     -33.0963      1.00000
     82     -33.0936      1.00000
     83     -33.0922      1.00000
     84     -33.0915      1.00000
     85     -33.0881      1.00000
     86     -33.0852      1.00000
     87     -33.0796      1.00000
     88     -33.0782      1.00000
     89     -33.0594      1.00000
     90     -33.0554      1.00000
     91     -33.0534      1.00000
     92     -33.0501      1.00000
     93     -33.0485      1.00000
     94     -33.0418      1.00000
     95     -33.0412      1.00000
     96     -33.0381      1.00000
     97     -33.0354      1.00000
     98     -33.0271      1.00000
     99     -33.0255      1.00000
    100     -33.0198      1.00000
    101     -33.0078      1.00000
    102     -33.0055      1.00000
    103     -32.9964      1.00000
    104     -32.9951      1.00000
    105     -32.9919      1.00000
    106     -32.9916      1.00000
    107     -32.9885      1.00000
    108     -32.9818      1.00000
    109     -32.9804      1.00000
    110     -32.9769      1.00000
    111     -32.9755      1.00000
    112     -32.9707      1.00000
    113     -32.9646      1.00000
    114     -32.9633      1.00000
    115     -32.9590      1.00000
    116     -32.9580      1.00000
    117     -32.9577      1.00000
    118     -32.9574      1.00000
    119     -32.9478      1.00000
    120     -32.9409      1.00000
    121     -32.9358      1.00000
    122     -32.9288      1.00000
    123     -32.9190      1.00000
    124     -32.9169      1.00000
    125     -32.9161      1.00000
    126     -32.9133      1.00000
    127     -32.9071      1.00000
    128     -32.9069      1.00000
    129     -32.8998      1.00000
    130     -32.8337      1.00000
    131     -32.8122      1.00000
    132     -32.8011      1.00000
    133     -32.7645      1.00000
    134     -32.7561      1.00000
    135     -32.7166      1.00000
    136     -32.7003      1.00000
    137     -32.6547      1.00000
    138     -32.6524      1.00000
    139     -32.6432      1.00000
    140     -32.6326      1.00000
    141     -17.2058      1.00000
    142     -16.8383      1.00000
    143     -16.8263      1.00000
    144     -16.8032      1.00000
    145     -16.7478      1.00000
    146     -16.6197      1.00000
    147     -16.5898      1.00000
    148     -16.5854      1.00000
    149     -16.5447      1.00000
    150     -16.5263      1.00000
    151     -16.4528      1.00000
    152     -16.3056      1.00000
    153     -16.3053      1.00000
    154     -16.2470      1.00000
    155     -16.1764      1.00000
    156     -16.0958      1.00000
    157     -16.0071      1.00000
    158     -16.0029      1.00000
    159     -15.9951      1.00000
    160     -15.9765      1.00000
    161     -15.9757      1.00000
    162     -15.9633      1.00000
    163     -15.9604      1.00000
    164     -15.9581      1.00000
    165     -15.9450      1.00000
    166     -15.9290      1.00000
    167     -15.9252      1.00000
    168     -15.9188      1.00000
    169     -15.9063      1.00000
    170     -15.9033      1.00000
    171     -15.8962      1.00000
    172     -15.8890      1.00000
    173     -15.8836      1.00000
    174     -15.8759      1.00000
    175     -15.8634      1.00000
    176     -15.8222      1.00000
    177     -15.8074      1.00000
    178     -15.7457      1.00000
    179     -15.7404      1.00000
    180     -15.7129      1.00000
    181     -15.6942      1.00000
    182     -15.6845      1.00000
    183     -15.6728      1.00000
    184     -15.6596      1.00000
    185     -15.6273      1.00000
    186     -15.6245      1.00000
    187     -15.6046      1.00000
    188     -15.5960      1.00000
    189     -15.5943      1.00000
    190     -15.5781      1.00000
    191     -15.5608      1.00000
    192     -15.5556      1.00000
    193     -15.5511      1.00000
    194     -15.5402      1.00000
    195     -15.5354      1.00000
    196     -15.5233      1.00000
    197     -15.5129      1.00000
    198     -15.4935      1.00000
    199     -15.4908      1.00000
    200     -15.4729      1.00000
    201     -15.4690      1.00000
    202     -15.4227      1.00000
    203     -15.4102      1.00000
    204     -15.3857      1.00000
    205     -15.3743      1.00000
    206     -15.3740      1.00000
    207     -15.0314      1.00000
    208     -15.0154      1.00000
    209     -14.8149      1.00000
    210     -14.6276      1.00000
    211     -14.6143      1.00000
    212     -14.4925      1.00000
    213      -3.0525      1.00000
    214      -3.0437      1.00000
    215      -3.0298      1.00000
    216      -3.0245      1.00000
    217      -3.0229      1.00000
    218      -3.0103      1.00000
    219      -2.9839      1.00000
    220      -2.9764      1.00000
    221      -2.9735      1.00000
    222      -2.9497      1.00000
    223      -2.9482      1.00000
    224      -2.9349      1.00000
    225      -2.9197      1.00000
    226      -2.9138      1.00000
    227      -2.8880      1.00000
    228      -2.8655      1.00000
    229      -2.8364      1.00000
    230      -2.8223      1.00000
    231      -2.8080      1.00000
    232      -2.7113      1.00000
    233      -2.7061      1.00000
    234      -2.5709      1.00000
    235      -2.5486      1.00000
    236      -2.4309      1.00000
    237      -2.3862      1.00000
    238      -2.3846      1.00000
    239      -2.3831      1.00000
    240      -2.3778      1.00000
    241      -2.2848      1.00000
    242      -2.2260      1.00000
    243      -2.2252      1.00000
    244      -2.2219      1.00000
    245      -2.0879      1.00000
    246      -2.0308      1.00000
    247      -1.9876      1.00000
    248      -1.9527      1.00000
    249      -1.9479      1.00000
    250      -1.9465      1.00000
    251      -1.9383      1.00000
    252      -1.9271      1.00000
    253      -1.9240      1.00000
    254      -1.9187      1.00000
    255      -1.9100      1.00000
    256      -1.9061      1.00000
    257      -1.9022      1.00000
    258      -1.8795      1.00000
    259      -1.8792      1.00000
    260      -1.8437      1.00000
    261      -1.8161      1.00000
    262      -1.8155      1.00000
    263      -1.8146      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7579      1.00000
    267      -1.7336      1.00000
    268      -1.6901      1.00000
    269      -1.6582      1.00000
    270      -1.6531      1.00000
    271      -1.6348      1.00000
    272      -1.6311      1.00000
    273      -1.6231      1.00000
    274      -1.5040      1.00000
    275      -1.4550      1.00000
    276      -1.4353      1.00000
    277      -1.4068      1.00000
    278      -1.3780      1.00000
    279      -1.3697      1.00000
    280      -1.3523      1.00000
    281      -1.3326      1.00000
    282      -1.3178      1.00000
    283      -1.2879      1.00000
    284      -1.2864      1.00000
    285      -1.2740      1.00000
    286      -1.2687      1.00000
    287      -1.2553      1.00000
    288      -1.2468      1.00000
    289      -1.2300      1.00000
    290      -1.2226      1.00000
    291      -1.2190      1.00000
    292      -1.2154      1.00000
    293      -1.1928      1.00000
    294      -1.1799      1.00000
    295      -1.1673      1.00000
    296      -1.1453      1.00000
    297      -1.1429      1.00000
    298      -1.1366      1.00000
    299      -1.1212      1.00000
    300      -1.1182      1.00000
    301      -1.0857      1.00000
    302      -1.0794      1.00000
    303      -1.0789      1.00000
    304      -1.0690      1.00000
    305      -1.0430      1.00000
    306      -1.0385      1.00000
    307      -1.0373      1.00000
    308      -1.0282      1.00000
    309      -1.0139      1.00000
    310      -1.0059      1.00000
    311      -0.9954      1.00000
    312      -0.9876      1.00000
    313      -0.9304      1.00000
    314      -0.9123      1.00000
    315      -0.9102      1.00000
    316      -0.8849      1.00000
    317      -0.8662      1.00000
    318      -0.8219      1.00000
    319      -0.8201      1.00000
    320      -0.7625      1.00000
    321      -0.7370      1.00000
    322      -0.6911      1.00000
    323      -0.5869      1.00000
    324      -0.5717      1.00000
    325      -0.5589      1.00000
    326      -0.3506      1.00000
    327      -0.2707      1.00000
    328      -0.2465      1.00000
    329      -0.2400      1.00000
    330      -0.2182      1.00000
    331      -0.2092      1.00000
    332      -0.1813      1.00000
    333      -0.1658      1.00000
    334      -0.1370      1.00000
    335      -0.1290      1.00000
    336      -0.1268      1.00000
    337      -0.1234      1.00000
    338      -0.1211      1.00000
    339      -0.1149      1.00000
    340      -0.0975      1.00000
    341      -0.0359      1.00000
    342      -0.0148      1.00000
    343       0.0179      1.00000
    344       0.0401      1.00000
    345       0.0946      1.00000
    346       0.1590      1.00000
    347       0.2071      1.00000
    348       0.3383      1.00000
    349       0.3795      1.00000
    350       0.3979      1.00000
    351       0.4266      1.00000
    352       0.4468      1.00000
    353       0.4487      1.00000
    354       0.4516      1.00000
    355       0.4524      1.00000
    356       0.4689      1.00000
    357       0.4875      1.00000
    358       0.4920      1.00000
    359       0.5383      1.00000
    360       0.5459      1.00000
    361       0.5559      1.00000
    362       0.5705      1.00000
    363       0.5893      1.00000
    364       0.6193      1.00000
    365       0.6681      1.00000
    366       0.6970      1.00000
    367       0.7152      1.00000
    368       0.7181      1.00000
    369       0.7890      1.00000
    370       0.7946      1.00000
    371       0.7975      1.00000
    372       0.8673      1.00000
    373       0.8717      1.00000
    374       0.9293      1.00000
    375       0.9698      1.00000
    376       1.0778      1.00000
    377       1.0998      1.00000
    378       1.1393      1.00000
    379       1.1679      1.00000
    380       1.1729      1.00000
    381       1.1766      1.00000
    382       1.2005      1.00000
    383       1.2358      1.00000
    384       1.2611      1.00000
    385       1.2616      1.00000
    386       1.2644      1.00000
    387       1.2715      1.00000
    388       1.2831      1.00000
    389       1.3001      1.00000
    390       1.3220      1.00000
    391       1.3241      1.00000
    392       1.3292      1.00000
    393       1.3307      1.00000
    394       1.3589      1.00000
    395       1.3772      1.00000
    396       1.3810      1.00000
    397       1.3906      1.00000
    398       1.4159      1.00000
    399       1.4525      1.00000
    400       1.4715      1.00000
    401       1.4769      1.00000
    402       1.5090      1.00000
    403       1.5465      1.00000
    404       1.5517      1.00000
    405       1.5828      1.00000
    406       1.5973      1.00000
    407       1.6273      1.00000
    408       1.6925      1.00000
    409       1.7018      1.00000
    410       1.7245      1.00000
    411       1.7775      1.00000
    412       1.8532      1.00000
    413       1.8657      1.00000
    414       1.9090      1.00000
    415       1.9116      1.00000
    416       1.9216      1.00000
    417       1.9999      1.00000
    418       2.0060      1.00000
    419       2.0134      1.00000
    420       2.0473      1.00000
    421       2.0945      1.00000
    422       2.0989      1.00000
    423       2.1209      1.00000
    424       2.1459      1.00000
    425       4.6862      0.00000
    426       4.7196      0.00000
    427       4.7558      0.00000
    428       4.7811      0.00000
    429       5.9117      0.00000
    430       6.2692      0.00000
    431       6.3733      0.00000
    432       6.7138      0.00000
    433       6.8098      0.00000
    434       6.8369      0.00000
    435       6.8513      0.00000
    436       6.8853      0.00000
    437       6.9080      0.00000
    438       6.9251      0.00000
    439       6.9257      0.00000
    440       6.9278      0.00000
    441       6.9963      0.00000
    442       7.0216      0.00000
    443       7.0278      0.00000
    444       7.0302      0.00000
    445       7.0423      0.00000
    446       7.0592      0.00000
    447       7.0795      0.00000
    448       7.0902      0.00000
    449       7.1169      0.00000
    450       7.1328      0.00000
    451       7.1342      0.00000
    452       7.1518      0.00000
    453       7.1569      0.00000
    454       7.1571      0.00000
    455       7.1919      0.00000
    456       7.2071      0.00000
    457       7.2172      0.00000
    458       7.2614      0.00000
    459       7.2620      0.00000
    460       7.2646      0.00000
    461       7.2714      0.00000
    462       7.2868      0.00000
    463       7.2878      0.00000
    464       7.3195      0.00000
    465       7.3407      0.00000
    466       7.3458      0.00000
    467       7.3464      0.00000
    468       7.3777      0.00000
    469       7.3913      0.00000
    470       7.4235      0.00000
    471       7.4404      0.00000
    472       7.4489      0.00000
    473       7.4590      0.00000
    474       7.4621      0.00000
    475       7.4671      0.00000
    476       7.4928      0.00000
    477       7.4970      0.00000
    478       7.5025      0.00000
    479       7.5086      0.00000
    480       7.5103      0.00000
    481       7.5146      0.00000
    482       7.5214      0.00000
    483       7.5386      0.00000
    484       7.5644      0.00000
    485       7.5715      0.00000
    486       7.6018      0.00000
    487       7.6614      0.00000
    488       7.6789      0.00000
    489       7.7069      0.00000
    490       7.7329      0.00000
    491       7.7640      0.00000
    492       7.7663      0.00000
    493       7.7684      0.00000
    494       7.7868      0.00000
    495       7.7892      0.00000
    496       7.8670      0.00000
    497       7.8729      0.00000
    498       7.8962      0.00000
    499       7.9042      0.00000
    500       7.9104      0.00000
    501       7.9183      0.00000
    502       7.9480      0.00000
    503       7.9953      0.00000
    504       8.0110      0.00000
    505       8.0501      0.00000
    506       8.0639      0.00000
    507       8.1577      0.00000
    508       8.1908      0.00000
    509       8.2062      0.00000
    510       8.2632      0.00000
    511       8.2633      0.00000
    512       8.3104      0.00000
    513       8.3293      0.00000
    514       8.3528      0.00000
    515       8.3541      0.00000
    516       8.3617      0.00000
    517       8.3973      0.00000
    518       8.4028      0.00000
    519       8.4057      0.00000
    520       8.4181      0.00000
    521       8.4243      0.00000
    522       8.4426      0.00000
    523       8.4709      0.00000
    524       8.4903      0.00000
    525       8.4973      0.00000
    526       8.5345      0.00000
    527       8.6151      0.00000
    528       8.6210      0.00000
    529       8.6647      0.00000
    530       8.6705      0.00000
    531       8.6889      0.00000
    532       8.7461      0.00000
    533       8.7760      0.00000
    534       8.7806      0.00000
    535       8.8479      0.00000
    536       8.9210      0.00000
    537       9.0736      0.00000
    538       9.0885      0.00000
    539       9.1129      0.00000
    540       9.1374      0.00000
    541       9.1405      0.00000
    542       9.2114      0.00000
    543       9.2193      0.00000
    544       9.2562      0.00000
    545       9.2843      0.00000
    546       9.6018      0.00000
    547       9.6382      0.00000
    548       9.7005      0.00000
    549       9.7463      0.00000
    550       9.7602      0.00000
    551       9.7718      0.00000
    552       9.7799      0.00000
    553       9.8123      0.00000
    554       9.8279      0.00000
    555       9.8446      0.00000
    556       9.8456      0.00000
    557       9.8534      0.00000
    558       9.8940      0.00000
    559       9.9603      0.00000
    560       9.9988      0.00000
    561      10.0142      0.00000
    562      10.0386      0.00000
    563      10.0424      0.00000
    564      10.0515      0.00000
    565      10.0671      0.00000
    566      10.0844      0.00000
    567      10.1091      0.00000
    568      10.1520      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
 -4.752 -19.268   0.013   0.011  -0.000  -0.015  -0.011   0.000
-19.268   7.224   0.007   0.003   0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.012  -0.000   7.562  -0.009   0.000
  0.011   0.003   0.012 -23.233  -0.000  -0.009   7.605   0.000
 -0.000   0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.015   0.002   7.562  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.013   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.265   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.265   7.221   0.006   0.002   0.000   0.002   0.002  -0.000
  0.015   0.006 -23.170   0.012  -0.000   7.562  -0.010   0.000
  0.012   0.002   0.012 -23.232  -0.000  -0.010   7.604   0.000
 -0.000   0.000  -0.000  -0.000 -23.241   0.000   0.000   7.611
 -0.017   0.002   7.562  -0.010   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.010   7.604   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.015   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000  -0.000  -0.038  -0.003  -0.000  -0.002   0.190  -0.195  -0.000  -0.152   0.001  -0.117   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.032  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.962  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000   0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.068   0.001   0.145  -0.001   0.269  -0.039
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193  -0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000  -0.000  -0.000  -0.000  -0.084  -0.000  -0.000   0.207  -0.001   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.001   2.823  -0.004   0.004   0.194   0.011  -1.672   0.003  -0.002
  0.015   0.190  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.004   3.897  -0.256  -0.002  -0.522   0.003  -2.420   0.147
 -0.007  -0.195   0.014   0.013   0.000   0.068   0.033  -0.000   0.004  -0.256   8.557   0.004   0.236  -0.002   0.145  -5.551
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.194  -0.002   0.004   3.291   0.001  -0.121   0.001  -0.002
 -0.021  -0.152   0.032   0.056  -0.000   0.145   0.275  -0.001   0.011  -0.522   0.236   0.001   9.914  -0.007   0.331  -0.141
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.003  -0.002  -0.121  -0.007   0.993  -0.002   0.002
 -0.013  -0.117   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.420   0.145   0.001   0.331  -0.002   1.524  -0.090
  0.007   0.119  -0.012  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.147  -5.551  -0.002  -0.141   0.002  -0.090   3.647
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.121   0.001  -0.002  -2.089  -0.000   0.077  -0.001   0.002
  0.019   0.084  -0.026  -0.050   0.000  -0.092  -0.194   0.001  -0.007   0.331  -0.141  -0.000  -6.526   0.005  -0.219   0.090
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.319   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.320   1.618  10.167
    9        2.239   6.331   1.690  10.260
   10        2.239   6.331   1.690  10.260
   11        2.239   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.618  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.619  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.318   1.620  10.167
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.651  57.034 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.010
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000  -0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1210: real time    0.1216
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  118.8395: real time  119.9680
    FORNL :  cpu time    0.8087: real time    0.8164
    STRESS:  cpu time    2.5263: real time    2.6138
    FORCOR:  cpu time    0.3466: real time    0.3520
    FORHAR:  cpu time    0.0460: real time    0.0463
    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  -21675.45355-21530.41904-14633.09655    -1.90907     0.71568     3.31357
  Hartree  7186.20576  7209.77403 11744.04138    -0.98619     0.38173     1.81449
  E(xc)   -3309.34405 -3309.55871 -3308.25816    -0.00168     0.00084     0.00386
  Local     166.57837    36.18259-11324.62527     2.80940    -1.08798    -5.12303
  n-local -1025.20289 -1019.64849 -1022.47495     0.01462    -0.01523    -0.06526
  augment  2313.44391  2309.65129  2305.17100    -0.00746     0.00576     0.02937
  Kinetic 15846.78738 15812.37022 15745.00652     0.09482     0.00627     0.06810
  Fock    -2678.05003 -2678.75143 -2680.30770     0.01855    -0.02835    -0.05046
  -------------------------------------------------------------------------------------
  Total      -5.79187    -1.15632    -5.30050     0.03300    -0.02127    -0.00936
  in kB      -7.55775    -1.50887    -6.91656     0.04306    -0.02776    -0.01221
  external pressure =       -5.33 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
 -----------------------------------------------------------------------------------------------
   0.626E-01 0.108E+03 -.377E+02   -.619E-01 -.107E+03 0.381E+02   0.302E-02 -.119E+01 -.395E+00   -.173E-02 -.175E-01 -.260E-02
   -.112E+00 -.107E+03 -.377E+02   0.115E+00 0.107E+03 0.381E+02   -.623E-03 0.119E+01 -.394E+00   -.451E-02 0.913E-02 -.676E-03
   0.134E+03 0.189E+00 -.227E+02   -.134E+03 -.180E+00 0.224E+02   0.365E+00 0.734E-02 -.359E+00   -.593E-02 -.482E-02 0.772E-02
   0.233E+02 0.489E+02 0.192E+00   -.234E+02 -.488E+02 -.223E+00   -.107E+00 0.185E+00 0.707E-01   0.387E-02 0.439E-02 -.689E-03
   0.231E+02 -.487E+02 0.302E+00   -.232E+02 0.485E+02 -.315E+00   -.939E-01 -.185E+00 0.766E-01   0.483E-03 -.601E-02 -.238E-02
   -.134E+03 -.249E+00 -.227E+02   0.134E+03 0.244E+00 0.224E+02   -.363E+00 -.842E-02 -.359E+00   0.880E-02 0.115E-02 0.103E-01
   -.230E+02 0.486E+02 0.384E+00   0.231E+02 -.485E+02 -.397E+00   0.996E-01 0.184E+00 0.779E-01   0.358E-04 0.384E-02 -.372E-02
   -.233E+02 -.489E+02 0.222E+00   0.233E+02 0.488E+02 -.254E+00   0.108E+00 -.185E+00 0.708E-01   -.302E-02 -.200E-02 0.145E-02
   0.145E+00 -.202E+03 -.981E+02   -.164E+00 0.202E+03 0.996E+02   0.362E-02 -.900E+00 0.251E+01   -.728E-03 -.411E-02 0.451E-02
   -.490E-01 0.202E+03 -.981E+02   0.682E-01 -.202E+03 0.996E+02   -.161E-03 0.896E+00 0.252E+01   0.132E-02 0.462E-02 -.519E-02
   -.217E+00 0.446E-01 -.126E+02   0.218E+00 -.463E-01 0.133E+02   -.385E-02 -.379E-03 0.265E+00   -.244E-02 -.134E-02 0.261E-01
   0.477E+02 -.462E+02 -.498E+02   -.479E+02 0.460E+02 0.494E+02   -.210E+00 -.880E-01 -.364E+00   0.411E-02 0.645E-03 0.578E-03
   0.485E+02 0.456E+02 -.501E+02   -.487E+02 -.454E+02 0.497E+02   -.724E-01 0.382E-01 -.375E+00   0.141E-02 0.591E-04 0.491E-02
   0.142E+02 0.420E-01 -.177E+02   -.142E+02 -.531E-01 0.176E+02   -.942E-01 0.206E-02 -.124E+00   -.435E-03 0.251E-05 -.534E-03
   -.485E+02 -.456E+02 -.501E+02   0.487E+02 0.454E+02 0.497E+02   0.646E-01 -.363E-01 -.370E+00   -.387E-04 -.252E-03 0.193E-02
   -.479E+02 0.463E+02 -.499E+02   0.481E+02 -.461E+02 0.495E+02   0.198E+00 0.880E-01 -.371E+00   -.336E-02 0.131E-03 0.312E-02
   -.148E+02 -.169E+00 -.177E+02   0.147E+02 0.176E+00 0.176E+02   0.774E-01 -.240E-02 -.125E+00   0.292E-02 0.156E-02 0.304E-02
   0.300E+02 -.503E+02 0.667E+01   -.305E+02 0.498E+02 -.619E+01   -.522E+00 -.378E+00 0.196E+00   -.354E-02 -.126E-02 0.179E-02
   0.298E+02 0.503E+02 0.757E+01   -.302E+02 -.499E+02 -.705E+01   -.477E+00 0.414E+00 0.234E+00   0.194E-02 -.651E-02 0.547E-02
   0.603E+01 0.295E+00 0.109E+02   -.609E+01 -.297E+00 -.109E+02   -.907E-01 0.447E-01 0.166E-01   -.164E-01 -.597E-02 0.838E-02
   0.359E+00 -.199E+02 0.468E+01   -.366E+00 0.197E+02 -.456E+01   -.236E-01 -.205E+00 0.807E-01   0.370E-02 -.419E-02 -.320E-03
   -.157E+00 0.201E+02 0.472E+01   0.163E+00 -.199E+02 -.460E+01   0.246E-01 0.205E+00 0.820E-01   -.114E-02 -.109E-02 -.380E-02
   0.712E+00 -.289E+00 0.747E+01   -.714E+00 0.294E+00 -.741E+01   0.546E-01 -.191E-01 0.973E-01   -.586E-02 -.603E-04 0.779E-02
   -.298E+02 -.504E+02 0.766E+01   0.303E+02 0.499E+02 -.715E+01   0.469E+00 -.416E+00 0.241E+00   -.392E-03 0.380E-02 0.310E-02
   -.299E+02 0.503E+02 0.672E+01   0.304E+02 -.499E+02 -.623E+01   0.528E+00 0.379E+00 0.196E+00   -.829E-02 0.357E-02 0.247E-02
   -.604E+01 -.168E+00 0.110E+02   0.612E+01 0.168E+00 -.110E+02   0.122E+00 -.288E-01 0.257E-01   -.205E-02 0.210E-02 0.323E-02
   0.149E+03 0.132E+00 0.222E+03   -.148E+03 -.119E+00 -.221E+03   0.631E+00 0.105E-01 0.114E+01   0.338E-03 0.253E-02 -.718E-02
   0.380E+02 0.599E+02 0.270E+02   -.381E+02 -.599E+02 -.272E+02   -.568E-01 -.664E-01 -.239E+00   -.380E-02 0.110E-03 -.296E-03
   0.379E+02 -.602E+02 0.272E+02   -.380E+02 0.602E+02 -.274E+02   -.492E-01 0.566E-01 -.240E+00   -.104E-02 -.349E-02 0.489E-02
   -.915E-02 0.811E-01 0.505E+02   0.520E-02 -.804E-01 -.500E+02   0.170E-02 0.260E-02 0.694E+00   0.344E-02 0.161E-02 -.170E-01
   0.216E+00 0.218E+02 0.163E+02   -.224E+00 -.219E+02 -.164E+02   -.543E-02 0.223E-01 0.368E-01   0.125E-02 0.454E-03 -.371E-02
   0.225E+00 -.215E+02 0.163E+02   -.222E+00 0.216E+02 -.163E+02   0.628E-02 -.130E-01 0.365E-01   0.594E-03 0.365E-03 -.369E-02
   -.149E+03 -.140E+00 0.222E+03   0.148E+03 0.127E+00 -.221E+03   -.633E+00 -.110E-01 0.113E+01   0.285E-03 -.317E-02 -.758E-02
   -.381E+02 0.601E+02 0.273E+02   0.381E+02 -.601E+02 -.275E+02   0.486E-01 -.592E-01 -.238E+00   0.922E-03 0.190E-02 -.257E-02
   -.381E+02 -.600E+02 0.270E+02   0.382E+02 0.599E+02 -.272E+02   0.544E-01 0.672E-01 -.243E+00   0.265E-02 0.179E-03 -.326E-02
   -.248E-01 0.529E-01 -.111E+03   0.351E-01 -.578E-01 0.112E+03   -.762E-02 0.308E-02 -.684E+00   -.161E-02 0.730E-05 0.193E-01
   0.423E+00 0.366E+02 0.765E+02   -.469E+00 -.360E+02 -.833E+02   0.455E-01 -.507E+00 0.588E+01   -.412E-02 0.146E-03 0.260E-02
   -.578E+00 -.366E+02 0.765E+02   0.640E+00 0.360E+02 -.833E+02   -.556E-01 0.509E+00 0.588E+01   0.133E-02 0.138E-02 0.315E-02
   0.371E+02 0.454E+00 0.831E+02   -.365E+02 -.513E+00 -.913E+02   -.542E+00 0.522E-01 0.719E+01   0.757E-02 -.768E-03 -.347E-02
   0.393E+01 0.165E+02 0.869E+02   -.317E+01 -.165E+02 -.940E+02   -.665E+00 -.482E-01 0.614E+01   -.128E-02 0.327E-02 0.164E-02
   0.365E+01 -.158E+02 0.868E+02   -.286E+01 0.157E+02 -.938E+02   -.689E+00 0.120E+00 0.612E+01   -.251E-02 0.340E-03 0.342E-04
   -.371E+02 -.512E+00 0.831E+02   0.365E+02 0.576E+00 -.913E+02   0.542E+00 -.571E-01 0.718E+01   -.524E-02 0.188E-02 -.419E-02
   -.379E+01 0.159E+02 0.867E+02   0.300E+01 -.157E+02 -.937E+02   0.683E+00 -.122E+00 0.611E+01   0.376E-02 0.153E-03 0.758E-03
   -.396E+01 -.166E+02 0.870E+02   0.320E+01 0.166E+02 -.940E+02   0.662E+00 0.446E-01 0.614E+01   0.246E-02 -.138E-02 0.388E-03
   0.302E+00 -.311E+03 -.214E+03   -.347E+00 0.328E+03 0.230E+03   0.464E-01 -.155E+02 -.140E+02   -.643E-02 -.379E-02 -.275E-02
   -.238E+00 0.311E+03 -.214E+03   0.274E+00 -.328E+03 0.230E+03   -.370E-01 0.155E+02 -.140E+02   0.446E-02 0.551E-02 -.186E-02
   0.215E-01 0.233E-02 -.120E+03   -.276E-01 -.541E-02 0.127E+03   0.628E-02 0.956E-03 -.666E+01   -.486E-03 0.248E-02 -.194E-02
   0.656E+02 -.204E+02 -.105E+03   -.677E+02 0.193E+02 0.112E+03   0.184E+01 0.964E+00 -.602E+01   -.533E-03 0.198E-02 -.359E-02
   0.659E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.186E+01 -.992E+00 -.600E+01   -.303E-02 -.152E-03 -.380E-02
   0.434E+01 0.668E-01 -.995E+02   -.426E+01 -.793E-01 0.106E+03   -.627E-01 0.931E-02 -.598E+01   -.576E-02 0.237E-02 -.976E-03
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.189E+02 0.112E+03   -.185E+01 0.995E+00 -.600E+01   0.485E-02 0.150E-02 -.274E-02
   -.656E+02 0.206E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.955E+00 -.601E+01   0.177E-02 -.262E-03 -.330E-02
   -.430E+01 0.415E-02 -.997E+02   0.422E+01 -.349E-02 0.107E+03   0.645E-01 -.394E-03 -.600E+01   0.662E-02 -.198E-03 -.215E-02
   0.187E-01 0.438E-02 0.150E+03   -.178E-01 -.271E-02 -.151E+03   0.542E-03 -.695E-03 0.151E+01   -.167E-02 -.836E-03 -.317E-01
   0.656E-01 0.498E+02 -.745E+02   -.738E-01 -.500E+02 0.816E+02   0.767E-02 0.176E+00 -.620E+01   -.103E-02 0.349E-02 -.930E-03
   0.348E-01 -.498E+02 -.745E+02   -.340E-01 0.500E+02 0.816E+02   0.198E-02 -.175E+00 -.620E+01   -.362E-02 -.243E-02 -.289E-02
   0.402E+02 0.751E-01 -.465E+02   -.393E+02 -.838E-01 0.505E+02   -.724E+00 0.839E-02 -.347E+01   -.409E-02 -.734E-03 -.650E-02
   0.158E+02 0.143E+02 -.936E+02   -.162E+02 -.140E+02 0.101E+03   0.331E+00 -.216E+00 -.654E+01   0.217E-02 -.342E-02 -.128E-02
   0.155E+02 -.142E+02 -.938E+02   -.158E+02 0.139E+02 0.101E+03   0.303E+00 0.226E+00 -.656E+01   0.254E-02 0.675E-02 -.272E-02
   -.402E+02 -.487E-01 -.466E+02   0.394E+02 0.566E-01 0.506E+02   0.721E+00 -.673E-02 -.347E+01   0.739E-02 -.250E-03 -.732E-02
   -.155E+02 0.144E+02 -.938E+02   0.158E+02 -.141E+02 0.101E+03   -.295E+00 -.216E+00 -.656E+01   -.168E-03 -.538E-02 -.128E-02
   -.157E+02 -.144E+02 -.936E+02   0.161E+02 0.141E+02 0.101E+03   -.325E+00 0.213E+00 -.654E+01   0.660E-03 0.496E-02 -.162E-02
   0.265E+03 0.149E+00 0.123E+03   -.283E+03 -.195E+00 -.136E+03   0.155E+02 0.437E-01 0.107E+02   0.147E-02 -.263E-02 -.488E-02
   0.302E+02 0.372E+02 0.103E+03   -.308E+02 -.366E+02 -.110E+03   0.490E+00 -.503E+00 0.674E+01   -.645E-02 -.294E-03 -.425E-02
   0.300E+02 -.377E+02 0.103E+03   -.305E+02 0.372E+02 -.110E+03   0.457E+00 0.465E+00 0.675E+01   -.829E-02 0.174E-02 -.631E-02
   -.460E-02 -.148E-01 0.777E+02   0.481E-02 0.165E-01 -.816E+02   -.254E-02 -.145E-02 0.333E+01   0.238E-02 -.144E-03 -.256E-02
   0.122E+00 0.290E+02 0.101E+03   -.133E+00 -.301E+02 -.108E+03   0.906E-02 0.989E+00 0.633E+01   0.617E-03 0.463E-02 -.499E-02
   -.114E+00 -.290E+02 0.101E+03   0.133E+00 0.301E+02 -.108E+03   -.195E-01 -.994E+00 0.633E+01   0.222E-02 -.350E-02 -.571E-02
   -.265E+03 -.169E+00 0.123E+03   0.283E+03 0.218E+00 -.136E+03   -.155E+02 -.443E-01 0.107E+02   -.259E-02 0.100E-02 -.428E-02
   -.302E+02 0.377E+02 0.103E+03   0.307E+02 -.372E+02 -.110E+03   -.471E+00 -.471E+00 0.675E+01   0.586E-02 -.152E-02 -.325E-02
   -.303E+02 -.372E+02 0.103E+03   0.309E+02 0.367E+02 -.110E+03   -.499E+00 0.502E+00 0.674E+01   0.623E-02 0.158E-02 -.309E-02
   0.304E+02 -.363E+02 0.146E+03   -.300E+02 0.364E+02 -.153E+03   -.380E+00 -.185E-01 0.629E+01   -.480E-04 -.674E-02 0.185E-02
   0.306E+02 0.361E+02 0.145E+03   -.301E+02 -.361E+02 -.152E+03   -.368E+00 -.954E-02 0.622E+01   -.415E-02 0.477E-02 0.947E-03
   0.826E+01 0.228E+00 0.109E+03   -.808E+01 -.250E+00 -.116E+03   -.171E+00 0.199E-01 0.621E+01   0.119E-01 0.118E-02 0.955E-03
   0.849E-01 -.799E+01 0.112E+03   -.969E-01 0.789E+01 -.119E+03   0.457E-02 0.804E-01 0.639E+01   0.512E-02 0.192E-02 -.524E-03
   0.243E-01 0.782E+01 0.112E+03   -.225E-01 -.771E+01 -.119E+03   -.593E-03 -.949E-01 0.639E+01   -.358E-03 -.399E-02 -.160E-02
   0.630E-01 -.254E+00 0.107E+03   -.580E-01 0.277E+00 -.114E+03   -.573E-02 -.192E-01 0.626E+01   0.198E-02 -.822E-03 -.187E-02
   -.306E+02 -.361E+02 0.145E+03   0.302E+02 0.361E+02 -.152E+03   0.361E+00 0.807E-02 0.621E+01   0.383E-02 -.446E-02 -.319E-04
   -.304E+02 0.364E+02 0.146E+03   0.300E+02 -.365E+02 -.153E+03   0.381E+00 0.207E-01 0.629E+01   -.567E-03 0.627E-02 0.257E-02
   -.823E+01 -.171E+00 0.109E+03   0.804E+01 0.186E+00 -.116E+03   0.180E+00 -.140E-01 0.622E+01   -.126E-01 0.490E-03 0.166E-02
   0.221E+02 -.486E+00 -.112E+03   -.222E+02 0.542E+00 0.122E+03   0.889E-01 -.478E-01 -.869E+01   -.438E-03 -.143E-02 -.285E-02
   0.737E+01 0.116E+02 -.838E+02   -.722E+01 -.107E+02 0.902E+02   -.132E+00 -.777E+00 -.565E+01   -.312E-02 -.113E-02 0.500E-02
   0.732E+01 -.128E+02 -.838E+02   -.716E+01 0.120E+02 0.903E+02   -.141E+00 0.652E+00 -.565E+01   -.468E-03 0.228E-02 0.377E-02
   0.181E-01 0.853E-01 -.110E+03   -.212E-01 -.938E-01 0.119E+03   0.590E-03 0.796E-02 -.772E+01   0.208E-02 -.227E-03 -.312E-02
   0.319E+00 0.598E+01 -.929E+02   -.345E+00 -.560E+01 0.999E+02   0.211E-01 -.336E+00 -.610E+01   0.130E-02 -.930E-03 0.357E-02
   0.599E-01 -.556E+01 -.931E+02   -.621E-01 0.512E+01 0.100E+03   0.136E-03 0.381E+00 -.612E+01   0.226E-02 -.272E-03 0.403E-02
   -.221E+02 0.420E+00 -.112E+03   0.222E+02 -.467E+00 0.122E+03   -.872E-01 0.411E-01 -.869E+01   0.125E-03 0.174E-02 -.340E-02
   -.721E+01 0.126E+02 -.839E+02   0.703E+01 -.118E+02 0.904E+02   0.162E+00 -.671E+00 -.566E+01   -.120E-02 -.686E-03 0.419E-02
   -.727E+01 -.118E+02 -.836E+02   0.710E+01 0.109E+02 0.901E+02   0.146E+00 0.759E+00 -.563E+01   0.187E-02 0.146E-02 0.362E-02
   0.435E+02 -.398E+02 -.136E+03   -.448E+02 0.395E+02 0.143E+03   0.117E+01 0.236E+00 -.625E+01   0.109E-02 -.215E-02 0.342E-02
   0.418E+02 0.394E+02 -.137E+03   -.429E+02 -.391E+02 0.144E+03   0.982E+00 -.261E+00 -.636E+01   0.114E-02 0.187E-02 0.348E-02
   0.853E+01 0.418E+00 -.110E+03   -.916E+01 -.449E+00 0.117E+03   0.564E+00 0.281E-01 -.652E+01   -.807E-02 -.651E-03 0.360E-02
   0.150E+01 -.805E+01 -.119E+03   -.167E+01 0.770E+01 0.127E+03   0.145E+00 0.320E+00 -.709E+01   0.191E-02 -.106E-01 0.194E-02
   -.121E+01 0.807E+01 -.119E+03   0.136E+01 -.771E+01 0.127E+03   -.125E+00 -.321E+00 -.709E+01   0.695E-03 0.937E-02 0.217E-02
   0.524E+00 -.455E-01 -.107E+03   -.569E+00 0.440E-01 0.115E+03   0.365E-01 0.989E-03 -.657E+01   0.257E-02 0.316E-03 -.214E-02
   -.417E+02 -.395E+02 -.137E+03   0.428E+02 0.392E+02 0.144E+03   -.970E+00 0.255E+00 -.637E+01   -.193E-02 -.235E-02 0.204E-02
   -.433E+02 0.398E+02 -.136E+03   0.447E+02 -.395E+02 0.143E+03   -.115E+01 -.238E+00 -.626E+01   -.334E-02 0.141E-02 0.222E-02
   -.824E+01 -.408E+00 -.110E+03   0.883E+01 0.437E+00 0.117E+03   -.529E+00 -.266E-01 -.651E+01   0.607E-02 0.164E-02 0.268E-02
   0.633E+00 -.415E+02 0.608E+02   -.709E+00 0.429E+02 -.645E+02   0.688E-01 -.128E+01 0.319E+01   -.111E-02 0.408E-02 0.784E-02
   -.634E+00 0.415E+02 0.608E+02   0.713E+00 -.430E+02 -.645E+02   -.657E-01 0.128E+01 0.318E+01   -.367E-02 -.450E-02 0.863E-02
   -.540E+00 0.633E-01 0.103E+03   0.597E+00 -.700E-01 -.110E+03   -.496E-01 0.584E-02 0.626E+01   -.398E-03 0.357E-03 0.135E-02
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.786E+00 -.648E+00 0.728E+01   0.291E-02 0.403E-02 0.249E-02
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.703E+00 0.660E+00 0.732E+01   0.262E-02 -.384E-02 -.691E-03
   0.787E+01 0.960E-03 0.102E+03   -.806E+01 -.297E-02 -.109E+03   0.165E+00 0.231E-02 0.644E+01   0.229E-02 -.131E-03 0.552E-02
   -.220E+02 -.202E+02 0.106E+03   0.227E+02 0.209E+02 -.115E+03   -.691E+00 -.663E+00 0.732E+01   0.962E-03 0.339E-02 0.243E-03
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.794E+00 0.650E+00 0.729E+01   0.614E-03 -.476E-02 0.230E-02
   -.918E+01 -.923E-01 0.102E+03   0.952E+01 0.981E-01 -.109E+03   -.299E+00 -.547E-02 0.641E+01   0.474E-02 0.159E-04 0.272E-02
 -----------------------------------------------------------------------------------------------
   0.254E-01 0.183E-01 0.144E+02   0.369E-12 -.167E-12 -.185E-12   0.465E-01 -.103E-01 -.252E+01   -.453E-02 -.519E-02 0.564E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00031      5.64080      2.38464         0.003406      0.005000      0.001797
     -0.00009      9.45448      2.38469        -0.007045     -0.001741      0.003141
      3.82520      1.88688      2.35033         0.002401      0.000534      0.005655
      3.77138      5.66612      2.39965         0.000077      0.001327     -0.003405
      3.77147      9.42858      2.40007         0.000583     -0.000854      0.000155
      7.49608      1.88693      2.35044        -0.002978      0.000104      0.003551
      7.55027      5.66628      2.40013        -0.001174      0.003159     -0.002972
      7.55003      9.42915      2.39968         0.000785     -0.000761     -0.004262
     -0.00299     -0.08079      0.11260         0.000643     -0.003118      0.001570
      0.00248      3.85465      0.11252         0.001308      0.005304      0.001760
      0.00003      7.54773     -0.01470         0.000021     -0.002625      0.006320
      3.75382     -0.01027     -0.01703        -0.002277     -0.002464      0.000300
      3.76349      3.78136     -0.01769        -0.003855      0.001650      0.000127
      3.77393      7.54697     -0.00423         0.000182     -0.001135     -0.001920
      7.55724     -0.00739     -0.01758         0.000511     -0.001091      0.002093
      7.56669      3.78407     -0.01739         0.004965      0.002573     -0.001543
      7.54777      7.54833     -0.00362        -0.000598     -0.000382      0.000468
      1.85122     -0.03071      7.20027        -0.001140      0.000790      0.002394
      1.85687      3.80774      7.20292         0.001972     -0.000798      0.000139
      1.88574      7.54962      7.18066         0.005951      0.002208     -0.008185
      5.65720     -0.01643      7.20507         0.001869     -0.005740      0.002388
      5.66364      3.78949      7.20505         0.001759      0.003231      0.000832
      5.66322      7.54661      7.18747         0.001493      0.003230      0.001264
      9.46392     -0.03366      7.20327         0.001411      0.000696     -0.000619
      9.47013      3.80481      7.20031        -0.004334     -0.000097      0.000465
      9.43825      7.54648      7.18066         0.001566     -0.003670     -0.005940
      1.98009      1.88825      4.86961        -0.005376     -0.000561      0.002258
      1.88535      5.66221      4.77551        -0.002832      0.003242      0.001133
      1.88493      9.43352      4.77516        -0.000486     -0.003853      0.000256
      5.66059      1.88679      4.84558         0.000211      0.001582     -0.004418
      5.66065      5.65979      4.79293        -0.000687      0.005018     -0.004861
      5.66074      9.43539      4.79312        -0.001653     -0.006701     -0.001034
      9.34117      1.88567      4.86967         0.002290     -0.000643      0.000223
      9.43634      5.66181      4.77529         0.002474      0.004015     -0.001164
      9.43591      9.43329      4.77533         0.002123     -0.002493     -0.001854
      0.00018      1.88702      0.14020        -0.000397     -0.001380     -0.004576
     -0.00101      5.71142      0.36778         0.001127     -0.000770      0.003703
      0.00137      9.38398      0.36786        -0.000532      0.001166      0.003606
      3.80825      1.88650      0.39364        -0.003860      0.000105      0.000873
      3.79834      5.66101      0.42429        -0.000342     -0.000005     -0.001091
      3.79597      9.43369      0.42385         0.000389      0.000471     -0.000351
      7.51264      1.88733      0.39363         0.003851     -0.000001      0.001544
      7.52562      5.66147      0.42383        -0.000346     -0.001220     -0.000478
      7.52315      9.43437      0.42435         0.000271     -0.001148     -0.001020
     -0.00407     -0.07146      1.90638         0.001988     -0.005652     -0.005424
      0.00345      3.84536      1.90614        -0.002206      0.004372     -0.002930
     -0.00015      7.54764      1.95211         0.000399      0.000562     -0.002016
      3.68650      0.01670      1.99493         0.001583      0.000429      0.000230
      3.68837      3.75650      1.99498         0.001499     -0.000405      0.001356
      3.78090      7.54764      1.98960         0.001942      0.000587     -0.002022
      7.63262      0.01739      1.99509        -0.001033      0.000245      0.001242
      7.63447      3.75712      1.99489        -0.001211     -0.001656      0.000761
      7.54062      7.54758      1.98952        -0.002520     -0.000011     -0.001573
     -0.00007      1.88700      4.65294        -0.000349      0.000009      0.006305
      0.00036      5.64862      4.38418        -0.000891     -0.001394     -0.001064
     -0.00031      9.44667      4.38421        -0.000810      0.001190     -0.001390
      3.79873      1.88694      4.37226         0.002921      0.000116      0.002331
      3.78291      5.67354      4.37617         0.003020      0.001716      0.001704
      3.78212      9.42125      4.37597         0.004406     -0.001172      0.000890
      7.52240      1.88676      4.37230        -0.002297      0.000058      0.002443
      7.53933      5.67342      4.37577        -0.002604      0.001328      0.002559
      7.53848      9.42190      4.37606        -0.002459     -0.002094      0.002280
      1.86844      1.88578      2.79266         0.002365      0.001319      0.003228
      1.89437      5.68012      2.81378        -0.002290     -0.000373     -0.001264
      1.89339      9.41686      2.81361        -0.001081     -0.001726     -0.001255
      5.66058      1.88693      2.79692        -0.000476     -0.000127     -0.004155
      5.66100      5.61252      2.79986         0.000071     -0.000996      0.005141
      5.66039      9.48275      2.79983        -0.002031      0.000546      0.004539
      9.45275      1.88817      2.79263        -0.002601     -0.001307      0.003598
      9.42805      5.67855      2.81343         0.001238      0.001159      0.000662
      9.42696      9.41524      2.81371         0.002996     -0.000041     -0.000646
      1.93409     -0.00583      5.19089         0.000692      0.002598     -0.000653
      1.93553      3.78042      5.19002         0.001305     -0.003020      0.000779
      1.89443      7.54804      5.20352        -0.002673      0.001550     -0.001195
      5.65935     -0.00200      5.21449        -0.001415      0.001237      0.001945
      5.66157      3.77540      5.21462         0.000257     -0.000095      0.002765
      5.66168      7.54725      5.20460         0.000119      0.000464     -0.002132
      9.38584     -0.00650      5.18997        -0.002321      0.002965      0.000888
      9.38724      3.77979      5.19078        -0.000362     -0.004232     -0.000027
      9.42722      7.54741      5.20342         0.002360     -0.000215      0.000172
      1.89428      1.88767      6.77244         0.000777     -0.000486     -0.001471
      1.88193      5.66138      6.77456         0.002076      0.000667     -0.001214
      1.88023      9.43461      6.77456         0.001697      0.002687      0.000495
      5.66045      1.88666      6.78040        -0.000499      0.000443      0.003936
      5.66165      5.65990      6.77864        -0.000696     -0.003150      0.000383
      5.66040      9.43483      6.77850         0.000113      0.003332      0.000001
      9.42682      1.88621      6.77240        -0.001147      0.001937     -0.000419
      9.44114      5.66082      6.77449        -0.000991     -0.002486      0.000623
      9.43942      9.43413      6.77457        -0.002695     -0.001843     -0.000295
      1.88549     -0.05389      9.16252         0.002531      0.000880      0.000296
      1.88912      3.82902      9.16207         0.001234     -0.002014     -0.000679
      1.90137      7.54683      9.15518         0.003662      0.001073     -0.000190
      5.65879     -0.02442      9.17834        -0.003455      0.003056     -0.003486
      5.66232      3.79813      9.17831         0.000516     -0.002600     -0.003371
      5.66146      7.54731      9.16217        -0.000979      0.000013     -0.001186
      9.43202     -0.05486      9.16212        -0.001343      0.001200      0.000674
      9.43552      3.82784      9.16229        -0.000663     -0.001635      0.001190
      9.42053      7.54876      9.15521        -0.001857     -0.000696     -0.000876
     -0.00148      0.02574      7.55384         0.001885     -0.002477     -0.002823
      0.00120      3.74824      7.55388        -0.001003      0.001832     -0.004681
      0.00028      7.54772      7.57216        -0.000540      0.000306     -0.000851
      3.77148      0.01202      7.60564         0.001257     -0.002111     -0.000985
      3.77519      3.76116      7.60556         0.001661      0.002740     -0.000088
      3.77758      7.54772      7.59390         0.000165      0.000450     -0.000038
      7.54589      0.01267      7.60569        -0.002661     -0.003005     -0.000784
      7.54948      3.76154      7.60546        -0.000978      0.002224      0.000161
      7.54503      7.54726      7.59377         0.000673     -0.000426     -0.000722
 -----------------------------------------------------------------------------------
    total drift:                                0.026482      0.000498     -0.219537


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02050475 eV

  energy  without entropy=    -1173.02050475  energy(sigma->0) =    -1173.02050475
 
 d Force = 0.6488354E-04[ 0.320E-04, 0.977E-04]  d Energy = 0.6116874E-04 0.371E-05
 d Force =-0.3412033E+00[-0.342E+00,-0.341E+00]  d Ewald  =-0.3412000E+00-0.330E-05


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


    POTLOK:  cpu time    2.7766: real time    2.8013


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000061  1 .order   -0.000065   -0.000098   -0.000032
  (g-gl).g = 0.594E-04      g.g   = 0.551E-04  gl.gl    = 0.794E-04
 g(Force)  = 0.551E-04   g(Stress)= 0.000E+00 ortho     =-0.103E-04
 gamma     =   0.74785
 trial     =   2.06072
 opt step  =   3.06491  (harmonic =   3.06491) maximal distance =0.00186589
 next E    = -1173.020516   (d E  =  -0.00007)


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


    WAVPRE:  cpu time    0.0371: real time    0.0490
    FEWALD:  cpu time    0.0034: real time    0.0034

 real space projection operators:
  total allocation   :      26257.53 KBytes
  max/ min on nodes  :       2195.78       2176.09

    ORTHCH:  cpu time    0.3541: real time    0.3602
     LOOP+:  cpu time  375.5384: real time  379.4473


--------------------------------------- Iteration     44(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3313: real time    0.3517
    SETDIJ:  cpu time    2.4812: real time    2.4843
     EDDAV:  cpu time   59.7849: real time   60.1601
       DOS:  cpu time    0.0012: real time    0.0012
    CHARGE:  cpu time    0.1205: real time    0.1207
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   62.7205: real time   63.1194

 eigenvalue-minimisations  :  2552
 total energy-change (2. order) : 0.2231651E-03  (-0.9845490E-03)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9570137 magnetization       0.8748735

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.27913479
  -Hartree energ DENC   =    -26140.18989687
  -exchange      EXHF   =      2657.73135031
  -V(xc)+E(xc)   XCENC  =      3212.53706910
  PAW double counting   =    103454.73392040  -102502.66168111
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.70903521
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02028531 eV

  energy without entropy =    -1173.02028531  energy(sigma->0) =    -1173.02028531
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3240: real time    0.3250
    SETDIJ:  cpu time    2.4488: real time    2.4498
     EDDAV:  cpu time   61.6939: real time   62.4385
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1241: real time    0.1262
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   64.5931: real time   65.3417

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) :-0.2029296E-03  (-0.9538887E-04)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569502 magnetization       0.8748823

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.27913479
  -Hartree energ DENC   =    -26140.18479204
  -exchange      EXHF   =      2657.73116809
  -V(xc)+E(xc)   XCENC  =      3212.53697698
  PAW double counting   =    103454.74895054  -102502.67675226
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.71402763
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02048824 eV

  energy without entropy =    -1173.02048824  energy(sigma->0) =    -1173.02048824
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3190: real time    0.3235
    SETDIJ:  cpu time    2.4350: real time    2.4583
     EDDAV:  cpu time   60.0105: real time   60.4113
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1240: real time    0.1246
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   62.8909: real time   63.3200

 eigenvalue-minimisations  :  2800
 total energy-change (2. order) :-0.1236126E-04  (-0.9568596E-05)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569644 magnetization       0.8748783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.27913479
  -Hartree energ DENC   =    -26140.18151221
  -exchange      EXHF   =      2657.73139416
  -V(xc)+E(xc)   XCENC  =      3212.53693738
  PAW double counting   =    103454.75475773  -102502.68232284
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.71774291
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02050060 eV

  energy without entropy =    -1173.02050060  energy(sigma->0) =    -1173.02050060
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     44(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3176: real time    0.3190
    SETDIJ:  cpu time    2.4339: real time    2.4460
     EDDAV:  cpu time   58.0879: real time   58.9747
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.8403: real time   61.7406

 eigenvalue-minimisations  :  1352
 total energy-change (2. order) : 0.8889619E-06  (-0.5301712E-06)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569644 magnetization       0.8748783

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.27913479
  -Hartree energ DENC   =    -26140.18007672
  -exchange      EXHF   =      2657.73155852
  -V(xc)+E(xc)   XCENC  =      3212.53691986
  PAW double counting   =    103454.75314744  -102502.68060022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.71943668
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02049971 eV

  energy without entropy =    -1173.02049971  energy(sigma->0) =    -1173.02049971
  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 -72.2313       2 -72.2318       3 -72.4461       4 -72.5258       5 -72.5271
       6 -72.4464       7 -72.5267       8 -72.5259       9 -72.0744      10 -72.0732
      11 -72.2683      12 -72.5197      13 -72.5185      14 -72.5207      15 -72.5186
      16 -72.5196      17 -72.5207      18 -72.4984      19 -72.4966      20 -72.5049
      21 -72.5181      22 -72.5181      23 -72.5011      24 -72.4972      25 -72.4988
      26 -72.5057      27 -72.5501      28 -72.5062      29 -72.5071      30 -72.5535
      31 -72.5185      32 -72.5183      33 -72.5506      34 -72.5075      35 -72.5069
      36 -65.0340      37 -64.1837      38 -64.1853      39 -64.2549      40 -64.2049
      41 -64.2099      42 -64.2552      43 -64.2090      44 -64.2054      45 -63.8958
      46 -63.8958      47 -63.7984      48 -64.2610      49 -64.2603      50 -64.2168
      51 -64.2607      52 -64.2610      53 -64.2175      54 -65.1983      55 -64.1490
      56 -64.1496      57 -64.3539      58 -64.1812      59 -64.1819      60 -64.3543
      61 -64.1831      62 -64.1819      63 -65.0984      64 -64.1918      65 -64.1932
      66 -64.3547      67 -64.1861      68 -64.1865      69 -65.0989      70 -64.1919
      71 -64.1918      72 -64.1813      73 -64.1795      74 -64.1659      75 -64.2048
      76 -64.2038      77 -64.1827      78 -64.1794      79 -64.1814      80 -64.1660
      81 -64.3733      82 -64.2322      83 -64.2360      84 -64.2722      85 -64.2327
      86 -64.2289      87 -64.3741      88 -64.2352      89 -64.2346      90 -64.1693
      91 -64.1604      92 -64.1601      93 -64.1524      94 -64.1536      95 -64.1725
      96 -64.1619      97 -64.1687      98 -64.1606      99 -64.1064     100 -64.1089
     101 -64.1429     102 -64.1804     103 -64.1797     104 -64.1693     105 -64.1804
     106 -64.1797     107 -64.1762
 
 
 
 E-fermi :   2.3972     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3972306966

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5247      1.00000
      2     -58.5072      1.00000
      3     -58.5029      1.00000
      4     -58.5019      1.00000
      5     -58.5017      1.00000
      6     -58.4987      1.00000
      7     -58.4928      1.00000
      8     -58.4908      1.00000
      9     -58.4871      1.00000
     10     -58.4836      1.00000
     11     -58.4829      1.00000
     12     -58.4803      1.00000
     13     -58.4789      1.00000
     14     -58.4772      1.00000
     15     -58.4764      1.00000
     16     -58.4753      1.00000
     17     -58.4736      1.00000
     18     -58.4683      1.00000
     19     -58.4674      1.00000
     20     -58.4667      1.00000
     21     -58.4639      1.00000
     22     -58.4592      1.00000
     23     -58.4567      1.00000
     24     -58.4535      1.00000
     25     -58.4521      1.00000
     26     -58.4509      1.00000
     27     -58.4488      1.00000
     28     -58.4483      1.00000
     29     -58.4019      1.00000
     30     -58.4008      1.00000
     31     -58.2523      1.00000
     32     -58.2093      1.00000
     33     -58.2075      1.00000
     34     -58.0581      1.00000
     35     -58.0569      1.00000
     36     -33.3317      1.00000
     37     -33.3249      1.00000
     38     -33.3240      1.00000
     39     -33.3182      1.00000
     40     -33.3126      1.00000
     41     -33.3064      1.00000
     42     -33.2888      1.00000
     43     -33.2884      1.00000
     44     -33.2843      1.00000
     45     -33.2650      1.00000
     46     -33.2607      1.00000
     47     -33.2569      1.00000
     48     -33.2531      1.00000
     49     -33.2412      1.00000
     50     -33.2409      1.00000
     51     -33.2386      1.00000
     52     -33.2327      1.00000
     53     -33.2278      1.00000
     54     -33.2120      1.00000
     55     -33.2098      1.00000
     56     -33.2070      1.00000
     57     -33.1956      1.00000
     58     -33.1925      1.00000
     59     -33.1909      1.00000
     60     -33.1798      1.00000
     61     -33.1783      1.00000
     62     -33.1718      1.00000
     63     -33.1450      1.00000
     64     -33.1417      1.00000
     65     -33.1346      1.00000
     66     -33.1312      1.00000
     67     -33.1310      1.00000
     68     -33.1257      1.00000
     69     -33.1195      1.00000
     70     -33.1183      1.00000
     71     -33.1138      1.00000
     72     -33.1087      1.00000
     73     -33.1073      1.00000
     74     -33.1044      1.00000
     75     -33.1041      1.00000
     76     -33.1023      1.00000
     77     -33.1008      1.00000
     78     -33.0937      1.00000
     79     -33.0914      1.00000
     80     -33.0901      1.00000
     81     -33.0895      1.00000
     82     -33.0868      1.00000
     83     -33.0836      1.00000
     84     -33.0812      1.00000
     85     -33.0805      1.00000
     86     -33.0720      1.00000
     87     -33.0708      1.00000
     88     -33.0697      1.00000
     89     -33.0523      1.00000
     90     -33.0495      1.00000
     91     -33.0460      1.00000
     92     -33.0434      1.00000
     93     -33.0400      1.00000
     94     -33.0389      1.00000
     95     -33.0356      1.00000
     96     -33.0274      1.00000
     97     -33.0199      1.00000
     98     -33.0191      1.00000
     99     -33.0135      1.00000
    100     -33.0041      1.00000
    101     -33.0004      1.00000
    102     -32.9998      1.00000
    103     -32.9917      1.00000
    104     -32.9863      1.00000
    105     -32.9860      1.00000
    106     -32.9800      1.00000
    107     -32.9760      1.00000
    108     -32.9742      1.00000
    109     -32.9730      1.00000
    110     -32.9716      1.00000
    111     -32.9701      1.00000
    112     -32.9637      1.00000
    113     -32.9606      1.00000
    114     -32.9523      1.00000
    115     -32.9518      1.00000
    116     -32.9516      1.00000
    117     -32.9514      1.00000
    118     -32.9487      1.00000
    119     -32.9374      1.00000
    120     -32.9357      1.00000
    121     -32.9331      1.00000
    122     -32.9247      1.00000
    123     -32.9193      1.00000
    124     -32.9130      1.00000
    125     -32.9121      1.00000
    126     -32.9040      1.00000
    127     -32.8995      1.00000
    128     -32.8972      1.00000
    129     -32.8935      1.00000
    130     -32.8345      1.00000
    131     -32.8139      1.00000
    132     -32.8021      1.00000
    133     -32.7522      1.00000
    134     -32.7426      1.00000
    135     -32.6922      1.00000
    136     -32.6817      1.00000
    137     -32.6305      1.00000
    138     -32.6281      1.00000
    139     -32.6281      1.00000
    140     -32.6179      1.00000
    141     -17.4113      1.00000
    142     -17.1328      1.00000
    143     -17.0676      1.00000
    144     -17.0130      1.00000
    145     -16.8798      1.00000
    146     -16.8133      1.00000
    147     -16.7555      1.00000
    148     -16.7513      1.00000
    149     -16.6747      1.00000
    150     -16.6193      1.00000
    151     -16.6166      1.00000
    152     -16.5810      1.00000
    153     -16.5523      1.00000
    154     -16.4048      1.00000
    155     -16.3215      1.00000
    156     -16.3205      1.00000
    157     -16.2595      1.00000
    158     -16.2573      1.00000
    159     -16.1061      1.00000
    160     -16.0884      1.00000
    161     -16.0354      1.00000
    162     -16.0143      1.00000
    163     -16.0088      1.00000
    164     -15.9970      1.00000
    165     -15.9865      1.00000
    166     -15.9846      1.00000
    167     -15.9783      1.00000
    168     -15.9654      1.00000
    169     -15.9549      1.00000
    170     -15.9417      1.00000
    171     -15.9274      1.00000
    172     -15.9130      1.00000
    173     -15.9123      1.00000
    174     -15.9039      1.00000
    175     -15.8950      1.00000
    176     -15.8932      1.00000
    177     -15.8858      1.00000
    178     -15.8652      1.00000
    179     -15.8548      1.00000
    180     -15.8373      1.00000
    181     -15.8108      1.00000
    182     -15.7621      1.00000
    183     -15.7557      1.00000
    184     -15.7288      1.00000
    185     -15.6955      1.00000
    186     -15.6936      1.00000
    187     -15.6830      1.00000
    188     -15.6659      1.00000
    189     -15.6402      1.00000
    190     -15.6335      1.00000
    191     -15.6313      1.00000
    192     -15.6048      1.00000
    193     -15.5987      1.00000
    194     -15.5950      1.00000
    195     -15.5701      1.00000
    196     -15.5683      1.00000
    197     -15.5526      1.00000
    198     -15.5501      1.00000
    199     -15.5484      1.00000
    200     -15.5378      1.00000
    201     -15.5269      1.00000
    202     -15.5041      1.00000
    203     -15.4975      1.00000
    204     -15.4935      1.00000
    205     -15.4866      1.00000
    206     -15.4344      1.00000
    207     -15.4119      1.00000
    208     -15.4037      1.00000
    209     -15.3912      1.00000
    210     -15.3817      1.00000
    211     -15.1440      1.00000
    212     -15.0427      1.00000
    213      -3.0782      1.00000
    214      -3.0627      1.00000
    215      -3.0491      1.00000
    216      -3.0368      1.00000
    217      -3.0291      1.00000
    218      -3.0198      1.00000
    219      -2.9964      1.00000
    220      -2.9956      1.00000
    221      -2.9814      1.00000
    222      -2.9679      1.00000
    223      -2.9601      1.00000
    224      -2.9505      1.00000
    225      -2.9436      1.00000
    226      -2.9308      1.00000
    227      -2.9284      1.00000
    228      -2.9209      1.00000
    229      -2.8803      1.00000
    230      -2.8561      1.00000
    231      -2.8401      1.00000
    232      -2.8341      1.00000
    233      -2.7342      1.00000
    234      -2.7126      1.00000
    235      -2.6400      1.00000
    236      -2.6030      1.00000
    237      -2.5368      1.00000
    238      -2.4900      1.00000
    239      -2.4459      1.00000
    240      -2.4047      1.00000
    241      -2.3683      1.00000
    242      -2.3024      1.00000
    243      -2.2633      1.00000
    244      -2.2529      1.00000
    245      -2.2052      1.00000
    246      -2.0999      1.00000
    247      -2.0771      1.00000
    248      -2.0528      1.00000
    249      -2.0341      1.00000
    250      -2.0301      1.00000
    251      -1.9950      1.00000
    252      -1.9684      1.00000
    253      -1.9593      1.00000
    254      -1.9505      1.00000
    255      -1.9450      1.00000
    256      -1.9342      1.00000
    257      -1.9329      1.00000
    258      -1.9226      1.00000
    259      -1.9108      1.00000
    260      -1.9073      1.00000
    261      -1.8915      1.00000
    262      -1.8830      1.00000
    263      -1.8797      1.00000
    264      -1.8742      1.00000
    265      -1.8468      1.00000
    266      -1.8333      1.00000
    267      -1.8109      1.00000
    268      -1.8108      1.00000
    269      -1.8069      1.00000
    270      -1.7567      1.00000
    271      -1.7297      1.00000
    272      -1.6822      1.00000
    273      -1.6609      1.00000
    274      -1.6603      1.00000
    275      -1.6181      1.00000
    276      -1.5260      1.00000
    277      -1.5199      1.00000
    278      -1.4865      1.00000
    279      -1.4820      1.00000
    280      -1.4695      1.00000
    281      -1.4669      1.00000
    282      -1.4262      1.00000
    283      -1.4148      1.00000
    284      -1.3989      1.00000
    285      -1.3627      1.00000
    286      -1.3576      1.00000
    287      -1.3179      1.00000
    288      -1.3133      1.00000
    289      -1.2981      1.00000
    290      -1.2834      1.00000
    291      -1.2812      1.00000
    292      -1.2574      1.00000
    293      -1.2375      1.00000
    294      -1.2197      1.00000
    295      -1.2163      1.00000
    296      -1.2148      1.00000
    297      -1.1941      1.00000
    298      -1.1738      1.00000
    299      -1.1727      1.00000
    300      -1.1534      1.00000
    301      -1.1441      1.00000
    302      -1.1304      1.00000
    303      -1.1278      1.00000
    304      -1.1233      1.00000
    305      -1.1204      1.00000
    306      -1.0949      1.00000
    307      -1.0944      1.00000
    308      -1.0910      1.00000
    309      -1.0874      1.00000
    310      -1.0548      1.00000
    311      -1.0544      1.00000
    312      -1.0458      1.00000
    313      -1.0327      1.00000
    314      -1.0319      1.00000
    315      -1.0057      1.00000
    316      -1.0040      1.00000
    317      -0.9989      1.00000
    318      -0.9624      1.00000
    319      -0.9304      1.00000
    320      -0.8637      1.00000
    321      -0.8379      1.00000
    322      -0.8293      1.00000
    323      -0.8288      1.00000
    324      -0.7400      1.00000
    325      -0.7263      1.00000
    326      -0.7252      1.00000
    327      -0.5161      1.00000
    328      -0.5053      1.00000
    329      -0.4830      1.00000
    330      -0.3892      1.00000
    331      -0.2987      1.00000
    332      -0.2530      1.00000
    333      -0.2478      1.00000
    334      -0.2296      1.00000
    335      -0.1843      1.00000
    336      -0.1735      1.00000
    337      -0.1468      1.00000
    338      -0.1465      1.00000
    339      -0.1329      1.00000
    340      -0.1322      1.00000
    341      -0.1298      1.00000
    342      -0.1236      1.00000
    343      -0.1234      1.00000
    344      -0.1077      1.00000
    345      -0.0999      1.00000
    346      -0.0325      1.00000
    347      -0.0042      1.00000
    348       0.0042      1.00000
    349       0.0443      1.00000
    350       0.1122      1.00000
    351       0.2104      1.00000
    352       0.3090      1.00000
    353       0.3280      1.00000
    354       0.3686      1.00000
    355       0.3748      1.00000
    356       0.3880      1.00000
    357       0.4117      1.00000
    358       0.4164      1.00000
    359       0.4499      1.00000
    360       0.4531      1.00000
    361       0.4540      1.00000
    362       0.4641      1.00000
    363       0.4851      1.00000
    364       0.5117      1.00000
    365       0.5308      1.00000
    366       0.5372      1.00000
    367       0.5475      1.00000
    368       0.5665      1.00000
    369       0.6044      1.00000
    370       0.6419      1.00000
    371       0.6509      1.00000
    372       0.6817      1.00000
    373       0.6950      1.00000
    374       0.7426      1.00000
    375       0.7488      1.00000
    376       0.7851      1.00000
    377       0.8623      1.00000
    378       0.8650      1.00000
    379       0.9678      1.00000
    380       1.0114      1.00000
    381       1.0693      1.00000
    382       1.0885      1.00000
    383       1.0943      1.00000
    384       1.1086      1.00000
    385       1.1536      1.00000
    386       1.1728      1.00000
    387       1.1767      1.00000
    388       1.2167      1.00000
    389       1.2412      1.00000
    390       1.2519      1.00000
    391       1.2579      1.00000
    392       1.2596      1.00000
    393       1.2689      1.00000
    394       1.2786      1.00000
    395       1.2838      1.00000
    396       1.3050      1.00000
    397       1.3067      1.00000
    398       1.3252      1.00000
    399       1.3452      1.00000
    400       1.3697      1.00000
    401       1.3738      1.00000
    402       1.3788      1.00000
    403       1.4062      1.00000
    404       1.4172      1.00000
    405       1.4255      1.00000
    406       1.4443      1.00000
    407       1.4545      1.00000
    408       1.4547      1.00000
    409       1.5006      1.00000
    410       1.5242      1.00000
    411       1.5633      1.00000
    412       1.6370      1.00000
    413       1.6551      1.00000
    414       1.6731      1.00000
    415       1.7560      1.00000
    416       1.8392      1.00000
    417       1.8645      1.00000
    418       1.8682      1.00000
    419       1.8925      1.00000
    420       1.9086      1.00000
    421       1.9132      1.00000
    422       1.9450      1.00000
    423       2.0024      1.00000
    424       2.0098      1.00000
    425       2.0273      1.00000
    426       2.0307      1.00000
    427       2.0396      1.00000
    428       2.0481      1.00000
    429       5.9130      0.00000
    430       6.2810      0.00000
    431       6.3521      0.00000
    432       6.7148      0.00000
    433       6.8154      0.00000
    434       6.8417      0.00000
    435       6.8454      0.00000
    436       6.8890      0.00000
    437       6.9067      0.00000
    438       6.9110      0.00000
    439       6.9131      0.00000
    440       6.9262      0.00000
    441       7.0017      0.00000
    442       7.0056      0.00000
    443       7.0302      0.00000
    444       7.0351      0.00000
    445       7.0370      0.00000
    446       7.0475      0.00000
    447       7.0728      0.00000
    448       7.0897      0.00000
    449       7.1116      0.00000
    450       7.1193      0.00000
    451       7.1226      0.00000
    452       7.1300      0.00000
    453       7.1440      0.00000
    454       7.1574      0.00000
    455       7.1913      0.00000
    456       7.2055      0.00000
    457       7.2084      0.00000
    458       7.2167      0.00000
    459       7.2185      0.00000
    460       7.2581      0.00000
    461       7.2615      0.00000
    462       7.2722      0.00000
    463       7.2932      0.00000
    464       7.3201      0.00000
    465       7.3382      0.00000
    466       7.3420      0.00000
    467       7.3490      0.00000
    468       7.3822      0.00000
    469       7.3865      0.00000
    470       7.4302      0.00000
    471       7.4393      0.00000
    472       7.4406      0.00000
    473       7.4568      0.00000
    474       7.4570      0.00000
    475       7.4614      0.00000
    476       7.4662      0.00000
    477       7.4703      0.00000
    478       7.4802      0.00000
    479       7.4924      0.00000
    480       7.4958      0.00000
    481       7.5168      0.00000
    482       7.5284      0.00000
    483       7.5315      0.00000
    484       7.5381      0.00000
    485       7.5465      0.00000
    486       7.5696      0.00000
    487       7.6177      0.00000
    488       7.6271      0.00000
    489       7.6679      0.00000
    490       7.6796      0.00000
    491       7.7134      0.00000
    492       7.7254      0.00000
    493       7.7656      0.00000
    494       7.7659      0.00000
    495       7.7863      0.00000
    496       7.8055      0.00000
    497       7.8383      0.00000
    498       7.8647      0.00000
    499       7.8771      0.00000
    500       7.9039      0.00000
    501       7.9084      0.00000
    502       7.9454      0.00000
    503       7.9656      0.00000
    504       7.9816      0.00000
    505       7.9873      0.00000
    506       8.0394      0.00000
    507       8.0570      0.00000
    508       8.1552      0.00000
    509       8.1820      0.00000
    510       8.1855      0.00000
    511       8.2423      0.00000
    512       8.2570      0.00000
    513       8.3093      0.00000
    514       8.3480      0.00000
    515       8.3554      0.00000
    516       8.3623      0.00000
    517       8.3932      0.00000
    518       8.3956      0.00000
    519       8.4015      0.00000
    520       8.4083      0.00000
    521       8.4182      0.00000
    522       8.4350      0.00000
    523       8.4692      0.00000
    524       8.4890      0.00000
    525       8.4961      0.00000
    526       8.5244      0.00000
    527       8.5399      0.00000
    528       8.6121      0.00000
    529       8.6376      0.00000
    530       8.6403      0.00000
    531       8.6860      0.00000
    532       8.7359      0.00000
    533       8.7698      0.00000
    534       8.7737      0.00000
    535       8.8388      0.00000
    536       8.9150      0.00000
    537       9.0745      0.00000
    538       9.0846      0.00000
    539       9.0995      0.00000
    540       9.1364      0.00000
    541       9.1402      0.00000
    542       9.2090      0.00000
    543       9.2105      0.00000
    544       9.2522      0.00000
    545       9.2558      0.00000
    546       9.5863      0.00000
    547       9.6384      0.00000
    548       9.6860      0.00000
    549       9.7386      0.00000
    550       9.7434      0.00000
    551       9.7612      0.00000
    552       9.7693      0.00000
    553       9.7995      0.00000
    554       9.8222      0.00000
    555       9.8408      0.00000
    556       9.8422      0.00000
    557       9.8541      0.00000
    558       9.8900      0.00000
    559       9.9434      0.00000
    560       9.9882      0.00000
    561       9.9899      0.00000
    562      10.0310      0.00000
    563      10.0360      0.00000
    564      10.0480      0.00000
    565      10.0622      0.00000
    566      10.0816      0.00000
    567      10.1063      0.00000
    568      10.1492      0.00000
 Fermi energy:         2.3972306966

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5515      1.00000
      2     -58.5508      1.00000
      3     -58.5273      1.00000
      4     -58.5080      1.00000
      5     -58.5029      1.00000
      6     -58.5012      1.00000
      7     -58.4943      1.00000
      8     -58.4923      1.00000
      9     -58.4883      1.00000
     10     -58.4854      1.00000
     11     -58.4850      1.00000
     12     -58.4810      1.00000
     13     -58.4799      1.00000
     14     -58.4787      1.00000
     15     -58.4778      1.00000
     16     -58.4770      1.00000
     17     -58.4747      1.00000
     18     -58.4700      1.00000
     19     -58.4692      1.00000
     20     -58.4687      1.00000
     21     -58.4650      1.00000
     22     -58.4617      1.00000
     23     -58.4597      1.00000
     24     -58.4554      1.00000
     25     -58.4542      1.00000
     26     -58.4532      1.00000
     27     -58.4511      1.00000
     28     -58.4503      1.00000
     29     -58.4417      1.00000
     30     -58.4414      1.00000
     31     -58.2538      1.00000
     32     -58.2071      1.00000
     33     -58.2056      1.00000
     34     -58.0893      1.00000
     35     -58.0882      1.00000
     36     -33.3415      1.00000
     37     -33.3329      1.00000
     38     -33.3272      1.00000
     39     -33.3260      1.00000
     40     -33.3173      1.00000
     41     -33.3160      1.00000
     42     -33.3126      1.00000
     43     -33.2931      1.00000
     44     -33.2873      1.00000
     45     -33.2690      1.00000
     46     -33.2670      1.00000
     47     -33.2642      1.00000
     48     -33.2635      1.00000
     49     -33.2485      1.00000
     50     -33.2480      1.00000
     51     -33.2436      1.00000
     52     -33.2399      1.00000
     53     -33.2388      1.00000
     54     -33.2201      1.00000
     55     -33.2190      1.00000
     56     -33.2097      1.00000
     57     -33.2038      1.00000
     58     -33.2006      1.00000
     59     -33.1975      1.00000
     60     -33.1882      1.00000
     61     -33.1823      1.00000
     62     -33.1780      1.00000
     63     -33.1662      1.00000
     64     -33.1467      1.00000
     65     -33.1418      1.00000
     66     -33.1391      1.00000
     67     -33.1371      1.00000
     68     -33.1326      1.00000
     69     -33.1311      1.00000
     70     -33.1272      1.00000
     71     -33.1194      1.00000
     72     -33.1170      1.00000
     73     -33.1124      1.00000
     74     -33.1104      1.00000
     75     -33.1104      1.00000
     76     -33.1088      1.00000
     77     -33.1074      1.00000
     78     -33.1044      1.00000
     79     -33.0971      1.00000
     80     -33.0963      1.00000
     81     -33.0962      1.00000
     82     -33.0936      1.00000
     83     -33.0923      1.00000
     84     -33.0915      1.00000
     85     -33.0880      1.00000
     86     -33.0851      1.00000
     87     -33.0796      1.00000
     88     -33.0781      1.00000
     89     -33.0593      1.00000
     90     -33.0554      1.00000
     91     -33.0533      1.00000
     92     -33.0502      1.00000
     93     -33.0484      1.00000
     94     -33.0417      1.00000
     95     -33.0412      1.00000
     96     -33.0380      1.00000
     97     -33.0354      1.00000
     98     -33.0271      1.00000
     99     -33.0255      1.00000
    100     -33.0197      1.00000
    101     -33.0077      1.00000
    102     -33.0059      1.00000
    103     -32.9964      1.00000
    104     -32.9949      1.00000
    105     -32.9918      1.00000
    106     -32.9914      1.00000
    107     -32.9884      1.00000
    108     -32.9818      1.00000
    109     -32.9805      1.00000
    110     -32.9772      1.00000
    111     -32.9755      1.00000
    112     -32.9708      1.00000
    113     -32.9645      1.00000
    114     -32.9633      1.00000
    115     -32.9590      1.00000
    116     -32.9580      1.00000
    117     -32.9576      1.00000
    118     -32.9573      1.00000
    119     -32.9479      1.00000
    120     -32.9409      1.00000
    121     -32.9358      1.00000
    122     -32.9293      1.00000
    123     -32.9198      1.00000
    124     -32.9169      1.00000
    125     -32.9162      1.00000
    126     -32.9133      1.00000
    127     -32.9071      1.00000
    128     -32.9069      1.00000
    129     -32.8996      1.00000
    130     -32.8347      1.00000
    131     -32.8130      1.00000
    132     -32.8021      1.00000
    133     -32.7648      1.00000
    134     -32.7569      1.00000
    135     -32.7169      1.00000
    136     -32.7012      1.00000
    137     -32.6549      1.00000
    138     -32.6523      1.00000
    139     -32.6437      1.00000
    140     -32.6331      1.00000
    141     -17.2058      1.00000
    142     -16.8383      1.00000
    143     -16.8263      1.00000
    144     -16.8032      1.00000
    145     -16.7477      1.00000
    146     -16.6198      1.00000
    147     -16.5898      1.00000
    148     -16.5855      1.00000
    149     -16.5448      1.00000
    150     -16.5258      1.00000
    151     -16.4531      1.00000
    152     -16.3058      1.00000
    153     -16.3052      1.00000
    154     -16.2469      1.00000
    155     -16.1764      1.00000
    156     -16.0957      1.00000
    157     -16.0068      1.00000
    158     -16.0031      1.00000
    159     -15.9952      1.00000
    160     -15.9768      1.00000
    161     -15.9757      1.00000
    162     -15.9636      1.00000
    163     -15.9602      1.00000
    164     -15.9581      1.00000
    165     -15.9449      1.00000
    166     -15.9289      1.00000
    167     -15.9251      1.00000
    168     -15.9189      1.00000
    169     -15.9062      1.00000
    170     -15.9034      1.00000
    171     -15.8962      1.00000
    172     -15.8888      1.00000
    173     -15.8837      1.00000
    174     -15.8756      1.00000
    175     -15.8635      1.00000
    176     -15.8224      1.00000
    177     -15.8072      1.00000
    178     -15.7456      1.00000
    179     -15.7407      1.00000
    180     -15.7131      1.00000
    181     -15.6945      1.00000
    182     -15.6844      1.00000
    183     -15.6729      1.00000
    184     -15.6595      1.00000
    185     -15.6276      1.00000
    186     -15.6247      1.00000
    187     -15.6044      1.00000
    188     -15.5963      1.00000
    189     -15.5943      1.00000
    190     -15.5782      1.00000
    191     -15.5607      1.00000
    192     -15.5556      1.00000
    193     -15.5514      1.00000
    194     -15.5403      1.00000
    195     -15.5352      1.00000
    196     -15.5235      1.00000
    197     -15.5129      1.00000
    198     -15.4935      1.00000
    199     -15.4911      1.00000
    200     -15.4727      1.00000
    201     -15.4691      1.00000
    202     -15.4230      1.00000
    203     -15.4104      1.00000
    204     -15.3857      1.00000
    205     -15.3746      1.00000
    206     -15.3743      1.00000
    207     -15.0312      1.00000
    208     -15.0152      1.00000
    209     -14.8143      1.00000
    210     -14.6283      1.00000
    211     -14.6133      1.00000
    212     -14.4918      1.00000
    213      -3.0526      1.00000
    214      -3.0436      1.00000
    215      -3.0299      1.00000
    216      -3.0245      1.00000
    217      -3.0228      1.00000
    218      -3.0103      1.00000
    219      -2.9842      1.00000
    220      -2.9765      1.00000
    221      -2.9735      1.00000
    222      -2.9497      1.00000
    223      -2.9482      1.00000
    224      -2.9350      1.00000
    225      -2.9198      1.00000
    226      -2.9137      1.00000
    227      -2.8883      1.00000
    228      -2.8654      1.00000
    229      -2.8360      1.00000
    230      -2.8225      1.00000
    231      -2.8082      1.00000
    232      -2.7111      1.00000
    233      -2.7061      1.00000
    234      -2.5700      1.00000
    235      -2.5491      1.00000
    236      -2.4308      1.00000
    237      -2.3861      1.00000
    238      -2.3847      1.00000
    239      -2.3833      1.00000
    240      -2.3775      1.00000
    241      -2.2847      1.00000
    242      -2.2262      1.00000
    243      -2.2254      1.00000
    244      -2.2218      1.00000
    245      -2.0879      1.00000
    246      -2.0307      1.00000
    247      -1.9878      1.00000
    248      -1.9526      1.00000
    249      -1.9478      1.00000
    250      -1.9463      1.00000
    251      -1.9382      1.00000
    252      -1.9271      1.00000
    253      -1.9239      1.00000
    254      -1.9187      1.00000
    255      -1.9102      1.00000
    256      -1.9061      1.00000
    257      -1.9024      1.00000
    258      -1.8796      1.00000
    259      -1.8794      1.00000
    260      -1.8439      1.00000
    261      -1.8162      1.00000
    262      -1.8156      1.00000
    263      -1.8148      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7580      1.00000
    267      -1.7336      1.00000
    268      -1.6902      1.00000
    269      -1.6582      1.00000
    270      -1.6532      1.00000
    271      -1.6348      1.00000
    272      -1.6312      1.00000
    273      -1.6230      1.00000
    274      -1.5043      1.00000
    275      -1.4548      1.00000
    276      -1.4354      1.00000
    277      -1.4070      1.00000
    278      -1.3779      1.00000
    279      -1.3696      1.00000
    280      -1.3525      1.00000
    281      -1.3328      1.00000
    282      -1.3179      1.00000
    283      -1.2881      1.00000
    284      -1.2866      1.00000
    285      -1.2744      1.00000
    286      -1.2690      1.00000
    287      -1.2554      1.00000
    288      -1.2467      1.00000
    289      -1.2301      1.00000
    290      -1.2225      1.00000
    291      -1.2188      1.00000
    292      -1.2157      1.00000
    293      -1.1925      1.00000
    294      -1.1798      1.00000
    295      -1.1674      1.00000
    296      -1.1459      1.00000
    297      -1.1427      1.00000
    298      -1.1364      1.00000
    299      -1.1212      1.00000
    300      -1.1180      1.00000
    301      -1.0855      1.00000
    302      -1.0795      1.00000
    303      -1.0790      1.00000
    304      -1.0692      1.00000
    305      -1.0429      1.00000
    306      -1.0386      1.00000
    307      -1.0376      1.00000
    308      -1.0282      1.00000
    309      -1.0138      1.00000
    310      -1.0057      1.00000
    311      -0.9956      1.00000
    312      -0.9879      1.00000
    313      -0.9307      1.00000
    314      -0.9124      1.00000
    315      -0.9101      1.00000
    316      -0.8849      1.00000
    317      -0.8654      1.00000
    318      -0.8220      1.00000
    319      -0.8200      1.00000
    320      -0.7626      1.00000
    321      -0.7370      1.00000
    322      -0.6911      1.00000
    323      -0.5871      1.00000
    324      -0.5718      1.00000
    325      -0.5586      1.00000
    326      -0.3499      1.00000
    327      -0.2705      1.00000
    328      -0.2465      1.00000
    329      -0.2398      1.00000
    330      -0.2177      1.00000
    331      -0.2092      1.00000
    332      -0.1818      1.00000
    333      -0.1658      1.00000
    334      -0.1369      1.00000
    335      -0.1289      1.00000
    336      -0.1268      1.00000
    337      -0.1233      1.00000
    338      -0.1208      1.00000
    339      -0.1150      1.00000
    340      -0.0976      1.00000
    341      -0.0359      1.00000
    342      -0.0153      1.00000
    343       0.0186      1.00000
    344       0.0397      1.00000
    345       0.0946      1.00000
    346       0.1589      1.00000
    347       0.2071      1.00000
    348       0.3385      1.00000
    349       0.3795      1.00000
    350       0.3979      1.00000
    351       0.4265      1.00000
    352       0.4469      1.00000
    353       0.4487      1.00000
    354       0.4514      1.00000
    355       0.4526      1.00000
    356       0.4689      1.00000
    357       0.4873      1.00000
    358       0.4918      1.00000
    359       0.5383      1.00000
    360       0.5458      1.00000
    361       0.5559      1.00000
    362       0.5704      1.00000
    363       0.5893      1.00000
    364       0.6194      1.00000
    365       0.6681      1.00000
    366       0.6969      1.00000
    367       0.7153      1.00000
    368       0.7181      1.00000
    369       0.7889      1.00000
    370       0.7944      1.00000
    371       0.7974      1.00000
    372       0.8673      1.00000
    373       0.8716      1.00000
    374       0.9295      1.00000
    375       0.9698      1.00000
    376       1.0777      1.00000
    377       1.0997      1.00000
    378       1.1393      1.00000
    379       1.1678      1.00000
    380       1.1726      1.00000
    381       1.1767      1.00000
    382       1.2007      1.00000
    383       1.2359      1.00000
    384       1.2611      1.00000
    385       1.2617      1.00000
    386       1.2643      1.00000
    387       1.2713      1.00000
    388       1.2829      1.00000
    389       1.3000      1.00000
    390       1.3219      1.00000
    391       1.3241      1.00000
    392       1.3292      1.00000
    393       1.3307      1.00000
    394       1.3588      1.00000
    395       1.3774      1.00000
    396       1.3808      1.00000
    397       1.3903      1.00000
    398       1.4159      1.00000
    399       1.4526      1.00000
    400       1.4717      1.00000
    401       1.4769      1.00000
    402       1.5091      1.00000
    403       1.5466      1.00000
    404       1.5518      1.00000
    405       1.5827      1.00000
    406       1.5973      1.00000
    407       1.6271      1.00000
    408       1.6925      1.00000
    409       1.7017      1.00000
    410       1.7245      1.00000
    411       1.7777      1.00000
    412       1.8531      1.00000
    413       1.8657      1.00000
    414       1.9089      1.00000
    415       1.9118      1.00000
    416       1.9215      1.00000
    417       1.9998      1.00000
    418       2.0057      1.00000
    419       2.0133      1.00000
    420       2.0470      1.00000
    421       2.0947      1.00000
    422       2.0985      1.00000
    423       2.1210      1.00000
    424       2.1462      1.00000
    425       4.6873      0.00000
    426       4.7199      0.00000
    427       4.7568      0.00000
    428       4.7803      0.00000
    429       5.9117      0.00000
    430       6.2692      0.00000
    431       6.3733      0.00000
    432       6.7139      0.00000
    433       6.8099      0.00000
    434       6.8370      0.00000
    435       6.8514      0.00000
    436       6.8851      0.00000
    437       6.9081      0.00000
    438       6.9251      0.00000
    439       6.9256      0.00000
    440       6.9279      0.00000
    441       6.9962      0.00000
    442       7.0214      0.00000
    443       7.0279      0.00000
    444       7.0302      0.00000
    445       7.0423      0.00000
    446       7.0592      0.00000
    447       7.0798      0.00000
    448       7.0901      0.00000
    449       7.1168      0.00000
    450       7.1331      0.00000
    451       7.1341      0.00000
    452       7.1519      0.00000
    453       7.1567      0.00000
    454       7.1574      0.00000
    455       7.1920      0.00000
    456       7.2068      0.00000
    457       7.2172      0.00000
    458       7.2617      0.00000
    459       7.2623      0.00000
    460       7.2643      0.00000
    461       7.2714      0.00000
    462       7.2869      0.00000
    463       7.2878      0.00000
    464       7.3195      0.00000
    465       7.3406      0.00000
    466       7.3457      0.00000
    467       7.3463      0.00000
    468       7.3775      0.00000
    469       7.3912      0.00000
    470       7.4236      0.00000
    471       7.4406      0.00000
    472       7.4491      0.00000
    473       7.4591      0.00000
    474       7.4621      0.00000
    475       7.4671      0.00000
    476       7.4928      0.00000
    477       7.4968      0.00000
    478       7.5026      0.00000
    479       7.5086      0.00000
    480       7.5103      0.00000
    481       7.5148      0.00000
    482       7.5212      0.00000
    483       7.5385      0.00000
    484       7.5645      0.00000
    485       7.5712      0.00000
    486       7.6021      0.00000
    487       7.6613      0.00000
    488       7.6790      0.00000
    489       7.7069      0.00000
    490       7.7332      0.00000
    491       7.7640      0.00000
    492       7.7663      0.00000
    493       7.7682      0.00000
    494       7.7868      0.00000
    495       7.7889      0.00000
    496       7.8665      0.00000
    497       7.8729      0.00000
    498       7.8963      0.00000
    499       7.9043      0.00000
    500       7.9102      0.00000
    501       7.9182      0.00000
    502       7.9477      0.00000
    503       7.9955      0.00000
    504       8.0110      0.00000
    505       8.0503      0.00000
    506       8.0636      0.00000
    507       8.1578      0.00000
    508       8.1907      0.00000
    509       8.2063      0.00000
    510       8.2631      0.00000
    511       8.2633      0.00000
    512       8.3103      0.00000
    513       8.3291      0.00000
    514       8.3530      0.00000
    515       8.3543      0.00000
    516       8.3617      0.00000
    517       8.3974      0.00000
    518       8.4027      0.00000
    519       8.4059      0.00000
    520       8.4183      0.00000
    521       8.4242      0.00000
    522       8.4424      0.00000
    523       8.4711      0.00000
    524       8.4901      0.00000
    525       8.4971      0.00000
    526       8.5348      0.00000
    527       8.6148      0.00000
    528       8.6209      0.00000
    529       8.6646      0.00000
    530       8.6702      0.00000
    531       8.6889      0.00000
    532       8.7462      0.00000
    533       8.7759      0.00000
    534       8.7798      0.00000
    535       8.8472      0.00000
    536       8.9210      0.00000
    537       9.0737      0.00000
    538       9.0885      0.00000
    539       9.1131      0.00000
    540       9.1374      0.00000
    541       9.1405      0.00000
    542       9.2114      0.00000
    543       9.2193      0.00000
    544       9.2561      0.00000
    545       9.2844      0.00000
    546       9.6017      0.00000
    547       9.6381      0.00000
    548       9.7000      0.00000
    549       9.7462      0.00000
    550       9.7602      0.00000
    551       9.7719      0.00000
    552       9.7798      0.00000
    553       9.8123      0.00000
    554       9.8276      0.00000
    555       9.8445      0.00000
    556       9.8456      0.00000
    557       9.8535      0.00000
    558       9.8939      0.00000
    559       9.9603      0.00000
    560       9.9992      0.00000
    561      10.0141      0.00000
    562      10.0387      0.00000
    563      10.0424      0.00000
    564      10.0512      0.00000
    565      10.0670      0.00000
    566      10.0846      0.00000
    567      10.1092      0.00000
    568      10.1520      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
 -4.752 -19.269   0.013   0.011  -0.000  -0.015  -0.011   0.000
-19.269   7.224   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.172   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.003   0.012 -23.234  -0.000  -0.009   7.605   0.000
 -0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.015   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.013   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.266   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.266   7.222   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.171   0.012  -0.000   7.562  -0.009   0.000
  0.012   0.002   0.012 -23.233  -0.000  -0.009   7.605   0.000
 -0.000  -0.000  -0.000  -0.000 -23.242   0.000   0.000   7.611
 -0.017   0.002   7.562  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.015   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.527  -0.003  -0.000  -0.000  -0.038  -0.003  -0.000  -0.002   0.189  -0.195  -0.000  -0.152   0.001  -0.116   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.012
  0.000  -0.000   0.000   1.962  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.068   0.001   0.144  -0.001   0.269  -0.039
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193  -0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000  -0.000  -0.000  -0.000  -0.084  -0.000  -0.000   0.207  -0.002   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.822  -0.004   0.003   0.193   0.010  -1.672   0.003  -0.002
  0.015   0.189  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.004   3.896  -0.255  -0.002  -0.520   0.003  -2.419   0.147
 -0.007  -0.195   0.014   0.013  -0.000   0.068   0.033  -0.000   0.003  -0.255   8.555   0.003   0.236  -0.002   0.145  -5.550
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.193  -0.002   0.003   3.290   0.001  -0.120   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.144   0.275  -0.001   0.010  -0.520   0.236   0.001   9.911  -0.007   0.329  -0.142
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.003  -0.002  -0.120  -0.007   0.993  -0.002   0.002
 -0.013  -0.116   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.419   0.145   0.001   0.329  -0.002   1.524  -0.090
  0.007   0.119  -0.012  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.147  -5.550  -0.002  -0.142   0.002  -0.090   3.646
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.121   0.001  -0.002  -2.088  -0.000   0.076  -0.001   0.001
  0.019   0.084  -0.026  -0.050   0.000  -0.091  -0.194   0.001  -0.007   0.329  -0.142  -0.000  -6.523   0.005  -0.218   0.090
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.654  10.193
    2        2.226   6.313   1.654  10.193
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.320   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.320   1.618  10.167
    9        2.239   6.331   1.690  10.260
   10        2.240   6.331   1.690  10.260
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.167
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.067
   46        1.597   3.471   0.000   5.067
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.651  57.034 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1212: real time    0.1231
    FORLOC:  cpu time    0.0349: real time    0.0350
    FORHF :  cpu time  119.8487: real time  129.5452
    FORNL :  cpu time    0.8873: real time    0.9079
    STRESS:  cpu time    2.5865: real time    2.6312
    FORCOR:  cpu time    0.3455: real time    0.3479
    FORHAR:  cpu time    0.0469: real time    0.0472
    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  -21675.50085-21529.82000-14633.48171    -1.82495     0.54662     3.58723
  Hartree  7186.23984  7210.19281 11743.74517    -0.93231     0.28666     1.95845
  E(xc)   -3309.34412 -3309.55847 -3308.25820    -0.00162     0.00063     0.00423
  Local     166.58212    35.17832-11323.94619     2.67278    -0.82509    -5.53992
  n-local -1025.21531 -1019.66785 -1022.47911     0.01421    -0.01397    -0.06619
  augment  2313.44423  2309.64828  2305.17182    -0.00708     0.00412     0.03216
  Kinetic 15846.79502 15812.36001 15745.01222     0.09397     0.00391     0.07476
  Fock    -2678.04800 -2678.74395 -2680.31095     0.01806    -0.02627    -0.05315
  -------------------------------------------------------------------------------------
  Total      -5.80385    -1.16762    -5.30372     0.03305    -0.02341    -0.00243
  in kB      -7.57337    -1.52361    -6.92076     0.04313    -0.03054    -0.00318
  external pressure =       -5.34 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
 -----------------------------------------------------------------------------------------------
   0.654E-01 0.108E+03 -.377E+02   -.656E-01 -.107E+03 0.381E+02   0.148E-02 -.119E+01 -.396E+00   -.133E-02 -.762E-02 -.214E-02
   -.780E-01 -.108E+03 -.377E+02   0.785E-01 0.107E+03 0.381E+02   0.319E-02 0.118E+01 -.397E+00   -.268E-02 0.398E-02 -.122E-02
   0.134E+03 0.203E+00 -.229E+02   -.134E+03 -.196E+00 0.226E+02   0.366E+00 0.736E-02 -.358E+00   -.302E-02 -.266E-02 0.289E-02
   0.233E+02 0.489E+02 0.189E+00   -.233E+02 -.488E+02 -.218E+00   -.107E+00 0.186E+00 0.711E-01   0.121E-02 0.237E-02 -.105E-02
   0.231E+02 -.486E+02 0.303E+00   -.231E+02 0.485E+02 -.315E+00   -.923E-01 -.184E+00 0.758E-01   -.579E-03 -.291E-02 -.194E-02
   -.134E+03 -.267E+00 -.229E+02   0.134E+03 0.264E+00 0.226E+02   -.363E+00 -.799E-02 -.359E+00   0.502E-02 0.294E-03 0.412E-02
   -.230E+02 0.486E+02 0.403E+00   0.231E+02 -.485E+02 -.416E+00   0.101E+00 0.185E+00 0.779E-01   0.116E-02 0.202E-02 -.259E-02
   -.232E+02 -.489E+02 0.186E+00   0.233E+02 0.487E+02 -.214E+00   0.109E+00 -.185E+00 0.711E-01   -.168E-03 -.938E-03 -.110E-04
   0.154E+00 -.202E+03 -.982E+02   -.174E+00 0.202E+03 0.998E+02   0.429E-02 -.900E+00 0.251E+01   -.892E-03 -.294E-02 0.243E-02
   -.846E-01 0.202E+03 -.982E+02   0.107E+00 -.202E+03 0.997E+02   0.360E-03 0.897E+00 0.252E+01   -.181E-03 0.276E-02 -.254E-02
   -.226E+00 0.771E-01 -.128E+02   0.228E+00 -.817E-01 0.135E+02   -.417E-02 -.231E-03 0.270E+00   -.179E-02 -.244E-03 0.133E-01
   0.477E+02 -.462E+02 -.498E+02   -.479E+02 0.460E+02 0.494E+02   -.209E+00 -.880E-01 -.364E+00   0.168E-02 -.231E-04 0.140E-03
   0.485E+02 0.456E+02 -.502E+02   -.487E+02 -.454E+02 0.498E+02   -.718E-01 0.388E-01 -.374E+00   0.707E-03 -.284E-05 0.248E-02
   0.142E+02 0.755E-01 -.177E+02   -.142E+02 -.874E-01 0.176E+02   -.951E-01 0.246E-02 -.124E+00   -.715E-03 0.317E-03 -.488E-03
   -.485E+02 -.455E+02 -.501E+02   0.487E+02 0.454E+02 0.497E+02   0.643E-01 -.362E-01 -.370E+00   0.756E-03 -.363E-03 0.867E-03
   -.479E+02 0.462E+02 -.500E+02   0.481E+02 -.461E+02 0.496E+02   0.199E+00 0.880E-01 -.368E+00   -.682E-03 0.709E-05 0.140E-02
   -.147E+02 -.160E+00 -.178E+02   0.147E+02 0.166E+00 0.177E+02   0.788E-01 -.253E-02 -.125E+00   0.256E-02 0.100E-02 0.115E-02
   0.300E+02 -.503E+02 0.672E+01   -.305E+02 0.498E+02 -.624E+01   -.522E+00 -.378E+00 0.196E+00   -.227E-02 -.141E-02 0.167E-02
   0.297E+02 0.503E+02 0.760E+01   -.302E+02 -.499E+02 -.708E+01   -.477E+00 0.413E+00 0.235E+00   0.255E-03 -.270E-02 0.338E-02
   0.604E+01 0.321E+00 0.109E+02   -.610E+01 -.325E+00 -.109E+02   -.919E-01 0.438E-01 0.170E-01   -.883E-02 -.255E-02 0.489E-02
   0.354E+00 -.199E+02 0.470E+01   -.360E+00 0.197E+02 -.458E+01   -.230E-01 -.205E+00 0.803E-01   0.227E-02 -.223E-02 0.734E-03
   -.135E+00 0.200E+02 0.476E+01   0.139E+00 -.198E+02 -.465E+01   0.231E-01 0.205E+00 0.859E-01   0.193E-03 -.475E-03 -.979E-03
   0.742E+00 -.290E+00 0.741E+01   -.748E+00 0.295E+00 -.735E+01   0.544E-01 -.195E-01 0.974E-01   -.216E-02 0.174E-03 0.460E-02
   -.298E+02 -.504E+02 0.770E+01   0.303E+02 0.499E+02 -.719E+01   0.469E+00 -.415E+00 0.240E+00   -.168E-03 0.105E-02 0.225E-02
   -.299E+02 0.503E+02 0.677E+01   0.303E+02 -.499E+02 -.628E+01   0.527E+00 0.380E+00 0.197E+00   -.404E-02 0.222E-02 0.202E-02
   -.601E+01 -.147E+00 0.110E+02   0.609E+01 0.147E+00 -.110E+02   0.122E+00 -.283E-01 0.257E-01   -.874E-03 0.124E-02 0.231E-02
   0.149E+03 0.101E+00 0.222E+03   -.148E+03 -.863E-01 -.221E+03   0.630E+00 0.107E-01 0.113E+01   -.539E-03 0.809E-03 -.350E-02
   0.381E+02 0.599E+02 0.271E+02   -.381E+02 -.599E+02 -.272E+02   -.568E-01 -.656E-01 -.239E+00   -.277E-02 0.606E-03 -.420E-03
   0.379E+02 -.603E+02 0.272E+02   -.380E+02 0.603E+02 -.274E+02   -.492E-01 0.554E-01 -.240E+00   -.151E-02 -.178E-02 0.219E-02
   -.111E-01 0.436E-01 0.506E+02   0.765E-02 -.411E-01 -.501E+02   -.167E-02 -.143E-02 0.693E+00   0.229E-02 0.535E-03 -.796E-02
   0.231E+00 0.219E+02 0.164E+02   -.240E+00 -.219E+02 -.164E+02   -.529E-02 0.219E-01 0.364E-01   0.125E-02 0.617E-03 -.154E-02
   0.218E+00 -.215E+02 0.164E+02   -.215E+00 0.216E+02 -.164E+02   0.643E-02 -.131E-01 0.363E-01   0.900E-03 0.119E-03 -.158E-02
   -.149E+03 -.123E+00 0.222E+03   0.148E+03 0.108E+00 -.221E+03   -.634E+00 -.592E-02 0.114E+01   0.321E-03 -.187E-02 -.354E-02
   -.381E+02 0.602E+02 0.274E+02   0.381E+02 -.602E+02 -.276E+02   0.486E-01 -.581E-01 -.238E+00   0.681E-03 0.133E-02 -.117E-02
   -.382E+02 -.600E+02 0.271E+02   0.382E+02 0.600E+02 -.273E+02   0.544E-01 0.665E-01 -.243E+00   0.176E-02 -.118E-03 -.169E-02
   -.344E-01 0.432E-01 -.111E+03   0.460E-01 -.470E-01 0.112E+03   -.925E-02 0.211E-02 -.681E+00   -.120E-02 -.150E-03 0.913E-02
   0.398E+00 0.366E+02 0.765E+02   -.443E+00 -.360E+02 -.832E+02   0.424E-01 -.504E+00 0.588E+01   -.247E-02 0.446E-03 0.133E-02
   -.561E+00 -.366E+02 0.765E+02   0.622E+00 0.360E+02 -.832E+02   -.540E-01 0.506E+00 0.588E+01   0.471E-03 0.525E-03 0.161E-02
   0.372E+02 0.462E+00 0.831E+02   -.366E+02 -.522E+00 -.914E+02   -.536E+00 0.522E-01 0.719E+01   0.394E-02 -.571E-03 -.194E-02
   0.391E+01 0.165E+02 0.869E+02   -.315E+01 -.164E+02 -.940E+02   -.667E+00 -.509E-01 0.614E+01   -.817E-03 0.181E-02 0.736E-03
   0.362E+01 -.158E+02 0.867E+02   -.282E+01 0.157E+02 -.938E+02   -.692E+00 0.122E+00 0.611E+01   -.157E-02 0.210E-03 -.164E-03
   -.372E+02 -.550E+00 0.831E+02   0.366E+02 0.616E+00 -.913E+02   0.538E+00 -.572E-01 0.718E+01   -.241E-02 0.956E-03 -.239E-02
   -.376E+01 0.159E+02 0.867E+02   0.297E+01 -.158E+02 -.937E+02   0.687E+00 -.124E+00 0.611E+01   0.244E-02 0.139E-03 0.143E-03
   -.394E+01 -.166E+02 0.870E+02   0.317E+01 0.165E+02 -.940E+02   0.664E+00 0.470E-01 0.614E+01   0.177E-02 -.730E-03 -.212E-04
   0.292E+00 -.311E+03 -.214E+03   -.337E+00 0.328E+03 0.230E+03   0.434E-01 -.155E+02 -.140E+02   -.355E-02 -.240E-02 -.160E-02
   -.227E+00 0.311E+03 -.214E+03   0.263E+00 -.328E+03 0.230E+03   -.346E-01 0.155E+02 -.140E+02   0.199E-02 0.308E-02 -.118E-02
   0.310E-01 -.214E-01 -.120E+03   -.380E-01 0.220E-01 0.127E+03   0.720E-02 -.576E-03 -.665E+01   -.473E-03 0.144E-02 -.118E-02
   0.656E+02 -.205E+02 -.105E+03   -.677E+02 0.194E+02 0.112E+03   0.184E+01 0.960E+00 -.603E+01   -.521E-03 0.826E-03 -.225E-02
   0.659E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.186E+01 -.992E+00 -.600E+01   -.172E-02 -.286E-04 -.231E-02
   0.429E+01 0.533E-01 -.995E+02   -.420E+01 -.628E-01 0.106E+03   -.686E-01 0.803E-02 -.598E+01   -.340E-02 0.132E-02 -.824E-03
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.189E+02 0.112E+03   -.185E+01 0.994E+00 -.600E+01   0.297E-02 0.637E-03 -.174E-02
   -.656E+02 0.206E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.954E+00 -.601E+01   0.133E-02 -.684E-04 -.213E-02
   -.426E+01 0.209E-01 -.997E+02   0.417E+01 -.215E-01 0.107E+03   0.704E-01 0.476E-03 -.600E+01   0.407E-02 -.997E-05 -.143E-02
   0.311E-01 0.197E-02 0.150E+03   -.310E-01 -.792E-04 -.151E+03   0.391E-03 -.124E-02 0.151E+01   -.109E-02 -.581E-03 -.151E-01
   0.704E-01 0.499E+02 -.744E+02   -.790E-01 -.501E+02 0.815E+02   0.726E-02 0.180E+00 -.620E+01   -.738E-03 0.214E-02 -.620E-03
   0.938E-01 -.499E+02 -.744E+02   -.977E-01 0.501E+02 0.815E+02   0.350E-02 -.177E+00 -.620E+01   -.210E-02 -.142E-02 -.166E-02
   0.402E+02 0.603E-01 -.464E+02   -.394E+02 -.682E-01 0.504E+02   -.722E+00 0.740E-02 -.346E+01   -.218E-02 -.529E-03 -.344E-02
   0.157E+02 0.142E+02 -.936E+02   -.161E+02 -.140E+02 0.101E+03   0.328E+00 -.219E+00 -.654E+01   0.894E-03 -.154E-02 -.753E-03
   0.154E+02 -.141E+02 -.938E+02   -.158E+02 0.138E+02 0.101E+03   0.300E+00 0.232E+00 -.656E+01   0.104E-02 0.343E-02 -.147E-02
   -.403E+02 -.535E-01 -.464E+02   0.394E+02 0.619E-01 0.504E+02   0.719E+00 -.717E-02 -.346E+01   0.409E-02 -.270E-03 -.382E-02
   -.155E+02 0.143E+02 -.937E+02   0.158E+02 -.141E+02 0.101E+03   -.292E+00 -.221E+00 -.656E+01   0.363E-03 -.257E-02 -.613E-03
   -.157E+02 -.143E+02 -.936E+02   0.161E+02 0.141E+02 0.101E+03   -.322E+00 0.217E+00 -.654E+01   0.837E-03 0.248E-02 -.828E-03
   0.265E+03 0.136E+00 0.123E+03   -.283E+03 -.182E+00 -.136E+03   0.155E+02 0.427E-01 0.107E+02   0.507E-03 -.149E-02 -.284E-02
   0.303E+02 0.372E+02 0.103E+03   -.309E+02 -.367E+02 -.110E+03   0.491E+00 -.502E+00 0.673E+01   -.377E-02 0.179E-03 -.249E-02
   0.301E+02 -.377E+02 0.103E+03   -.306E+02 0.372E+02 -.110E+03   0.456E+00 0.466E+00 0.675E+01   -.480E-02 0.762E-03 -.363E-02
   -.205E-01 -.199E-01 0.776E+02   0.225E-01 0.217E-01 -.814E+02   -.265E-02 -.157E-02 0.332E+01   0.144E-02 -.188E-03 -.167E-02
   0.133E+00 0.290E+02 0.101E+03   -.145E+00 -.301E+02 -.108E+03   0.107E-01 0.990E+00 0.633E+01   0.531E-03 0.250E-02 -.279E-02
   -.138E+00 -.290E+02 0.101E+03   0.159E+00 0.301E+02 -.108E+03   -.212E-01 -.994E+00 0.632E+01   0.134E-02 -.180E-02 -.317E-02
   -.265E+03 -.161E+00 0.123E+03   0.283E+03 0.210E+00 -.136E+03   -.155E+02 -.435E-01 0.107E+02   -.128E-02 0.429E-03 -.262E-02
   -.303E+02 0.377E+02 0.103E+03   0.308E+02 -.372E+02 -.110E+03   -.472E+00 -.471E+00 0.674E+01   0.326E-02 -.492E-03 -.201E-02
   -.305E+02 -.373E+02 0.103E+03   0.310E+02 0.367E+02 -.110E+03   -.501E+00 0.502E+00 0.674E+01   0.352E-02 0.684E-03 -.193E-02
   0.304E+02 -.363E+02 0.146E+03   -.300E+02 0.363E+02 -.153E+03   -.379E+00 -.184E-01 0.629E+01   -.442E-03 -.374E-02 0.108E-02
   0.305E+02 0.361E+02 0.145E+03   -.301E+02 -.361E+02 -.152E+03   -.372E+00 -.800E-02 0.622E+01   -.255E-02 0.262E-02 0.567E-03
   0.835E+01 0.220E+00 0.109E+03   -.818E+01 -.241E+00 -.116E+03   -.160E+00 0.192E-01 0.622E+01   0.573E-02 0.703E-03 0.514E-03
   0.102E+00 -.800E+01 0.112E+03   -.114E+00 0.791E+01 -.119E+03   0.766E-02 0.821E-01 0.639E+01   0.289E-02 0.870E-03 -.325E-05
   0.195E-01 0.786E+01 0.112E+03   -.177E-01 -.775E+01 -.119E+03   -.114E-02 -.936E-01 0.639E+01   0.123E-03 -.200E-02 -.538E-03
   0.762E-01 -.239E+00 0.107E+03   -.729E-01 0.261E+00 -.114E+03   -.339E-02 -.190E-01 0.627E+01   0.131E-02 -.357E-03 -.711E-03
   -.306E+02 -.361E+02 0.145E+03   0.302E+02 0.361E+02 -.152E+03   0.364E+00 0.619E-02 0.621E+01   0.216E-02 -.261E-02 0.651E-04
   -.304E+02 0.364E+02 0.146E+03   0.300E+02 -.364E+02 -.153E+03   0.380E+00 0.195E-01 0.629E+01   -.188E-03 0.344E-02 0.151E-02
   -.831E+01 -.169E+00 0.109E+03   0.812E+01 0.184E+00 -.116E+03   0.170E+00 -.136E-01 0.622E+01   -.636E-02 0.383E-03 0.917E-03
   0.221E+02 -.496E+00 -.112E+03   -.222E+02 0.554E+00 0.122E+03   0.884E-01 -.511E-01 -.869E+01   -.552E-03 -.947E-03 -.127E-02
   0.737E+01 0.116E+02 -.838E+02   -.721E+01 -.107E+02 0.902E+02   -.133E+00 -.780E+00 -.565E+01   -.204E-02 -.356E-03 0.281E-02
   0.734E+01 -.128E+02 -.838E+02   -.718E+01 0.121E+02 0.903E+02   -.138E+00 0.650E+00 -.565E+01   -.651E-03 0.111E-02 0.223E-02
   0.242E-01 0.604E-01 -.110E+03   -.277E-01 -.668E-01 0.119E+03   0.209E-02 0.630E-02 -.772E+01   0.137E-02 -.236E-03 -.132E-02
   0.336E+00 0.601E+01 -.929E+02   -.364E+00 -.563E+01 0.999E+02   0.232E-01 -.335E+00 -.610E+01   0.103E-02 -.311E-03 0.215E-02
   0.710E-01 -.557E+01 -.931E+02   -.747E-01 0.514E+01 0.100E+03   0.255E-02 0.380E+00 -.611E+01   0.144E-02 -.203E-03 0.240E-02
   -.221E+02 0.412E+00 -.112E+03   0.222E+02 -.459E+00 0.122E+03   -.861E-01 0.438E-01 -.869E+01   0.104E-03 0.841E-03 -.145E-02
   -.720E+01 0.126E+02 -.839E+02   0.702E+01 -.119E+02 0.904E+02   0.161E+00 -.669E+00 -.566E+01   -.535E-03 -.150E-03 0.247E-02
   -.725E+01 -.118E+02 -.836E+02   0.708E+01 0.109E+02 0.901E+02   0.147E+00 0.759E+00 -.563E+01   0.112E-02 0.649E-03 0.217E-02
   0.434E+02 -.398E+02 -.136E+03   -.448E+02 0.395E+02 0.143E+03   0.117E+01 0.234E+00 -.625E+01   0.295E-03 -.144E-02 0.186E-02
   0.418E+02 0.394E+02 -.137E+03   -.429E+02 -.391E+02 0.144E+03   0.983E+00 -.259E+00 -.636E+01   0.310E-03 0.111E-02 0.187E-02
   0.859E+01 0.429E+00 -.110E+03   -.923E+01 -.461E+00 0.117E+03   0.564E+00 0.294E-01 -.652E+01   -.461E-02 -.135E-03 0.201E-02
   0.150E+01 -.810E+01 -.119E+03   -.167E+01 0.775E+01 0.127E+03   0.145E+00 0.313E+00 -.709E+01   0.115E-02 -.560E-02 0.104E-02
   -.122E+01 0.811E+01 -.119E+03   0.137E+01 -.776E+01 0.127E+03   -.125E+00 -.316E+00 -.710E+01   0.644E-03 0.484E-02 0.117E-02
   0.519E+00 -.406E-01 -.107E+03   -.563E+00 0.389E-01 0.115E+03   0.376E-01 0.123E-02 -.657E+01   0.153E-02 0.283E-03 -.121E-02
   -.417E+02 -.395E+02 -.137E+03   0.428E+02 0.392E+02 0.145E+03   -.970E+00 0.253E+00 -.637E+01   -.893E-03 -.151E-02 0.118E-02
   -.433E+02 0.398E+02 -.136E+03   0.446E+02 -.395E+02 0.143E+03   -.115E+01 -.238E+00 -.626E+01   -.176E-02 0.891E-03 0.121E-02
   -.829E+01 -.388E+00 -.110E+03   0.889E+01 0.416E+00 0.117E+03   -.529E+00 -.252E-01 -.652E+01   0.332E-02 0.989E-03 0.152E-02
   0.628E+00 -.414E+02 0.609E+02   -.704E+00 0.429E+02 -.645E+02   0.673E-01 -.128E+01 0.319E+01   -.765E-03 0.179E-02 0.434E-02
   -.615E+00 0.415E+02 0.608E+02   0.692E+00 -.429E+02 -.644E+02   -.680E-01 0.128E+01 0.318E+01   -.222E-02 -.216E-02 0.475E-02
   -.580E+00 0.801E-01 0.103E+03   0.643E+00 -.882E-01 -.110E+03   -.560E-01 0.726E-02 0.628E+01   -.500E-03 0.341E-03 0.936E-03
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.785E+00 -.645E+00 0.728E+01   0.141E-02 0.190E-02 0.163E-02
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.704E+00 0.658E+00 0.733E+01   0.138E-02 -.195E-02 -.329E-04
   0.778E+01 0.133E-01 0.102E+03   -.796E+01 -.165E-01 -.109E+03   0.158E+00 0.331E-02 0.644E+01   0.103E-02 0.774E-04 0.309E-02
   -.220E+02 -.201E+02 0.106E+03   0.227E+02 0.209E+02 -.115E+03   -.691E+00 -.661E+00 0.733E+01   0.781E-03 0.161E-02 0.387E-03
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.796E+00 0.647E+00 0.730E+01   0.612E-03 -.241E-02 0.149E-02
   -.923E+01 -.891E-01 0.102E+03   0.957E+01 0.949E-01 -.109E+03   -.302E+00 -.565E-02 0.641E+01   0.280E-02 0.967E-04 0.157E-02
 -----------------------------------------------------------------------------------------------
   0.359E-01 0.321E-01 0.144E+02   0.799E-12 0.291E-12 -.824E-12   0.421E-01 -.198E-01 -.249E+01   -.990E-03 -.182E-02 0.322E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00031      5.64105      2.38457         0.001771      0.000872      0.001947
     -0.00004      9.45433      2.38460        -0.004337     -0.004763      0.002329
      3.82529      1.88693      2.35016         0.000517     -0.000123      0.013305
      3.77131      5.66605      2.39958         0.004299      0.003713     -0.001422
      3.77144      9.42867      2.40004         0.007188     -0.002553      0.001431
      7.49598      1.88689      2.35023        -0.001625      0.001124      0.012318
      7.55031      5.66622      2.40012        -0.004399      0.005441     -0.002222
      7.55012      9.42920      2.39959        -0.003548     -0.003271     -0.001300
     -0.00302     -0.08076      0.11257         0.001369     -0.002787      0.003321
      0.00243      3.85459      0.11261         0.004186      0.006381      0.002608
      0.00004      7.54777     -0.01507         0.000976     -0.004954      0.010625
      3.75375     -0.01029     -0.01702        -0.001377     -0.003097      0.000541
      3.76347      3.78134     -0.01774        -0.005659      0.003307     -0.000206
      3.77391      7.54698     -0.00423         0.002532     -0.002008     -0.000808
      7.55728     -0.00739     -0.01760        -0.000278     -0.002501      0.001816
      7.56679      3.78404     -0.01742         0.005073      0.004534      0.001552
      7.54778      7.54833     -0.00368        -0.004002     -0.000793      0.003609
      1.85126     -0.03074      7.20031        -0.002442      0.002626     -0.000257
      1.85681      3.80788      7.20291         0.003830     -0.003367     -0.001058
      1.88594      7.54973      7.18059         0.004839      0.000264     -0.009936
      5.65718     -0.01638      7.20514         0.001995     -0.008332      0.000590
      5.66369      3.78951      7.20518        -0.001175      0.005278      0.000647
      5.66333      7.54663      7.18742        -0.001473      0.003422      0.001507
      9.46390     -0.03376      7.20329         0.002476      0.003235     -0.002574
      9.47023      3.80478      7.20035        -0.004858     -0.000423     -0.001977
      9.43826      7.54645      7.18068         0.001471     -0.003864     -0.008832
      1.98008      1.88820      4.86969        -0.002652      0.001365      0.001087
      1.88538      5.66221      4.77549        -0.002760      0.002485      0.002369
      1.88492      9.43360      4.77506         0.000523     -0.005229      0.003041
      5.66058      1.88675      4.84587        -0.003333     -0.000314     -0.008972
      5.66066      5.65980      4.79299        -0.001847      0.004342     -0.007548
      5.66076      9.43539      4.79317        -0.002766     -0.006955     -0.003674
      9.34114      1.88569      4.86975        -0.001834      0.001597      0.005424
      9.43630      5.66177      4.77533         0.003407      0.004530     -0.002318
      9.43587      9.43330      4.77536         0.002317     -0.002223     -0.003034
      0.00019      1.88700      0.13983        -0.000412     -0.001639     -0.002537
     -0.00094      5.71142      0.36771         0.000809      0.001892      0.003963
      0.00132      9.38397      0.36779        -0.000355     -0.000192      0.004088
      3.80806      1.88651      0.39369        -0.003306     -0.000419     -0.000594
      3.79836      5.66095      0.42424        -0.000596      0.000186     -0.001408
      3.79602      9.43368      0.42384        -0.000098      0.002172     -0.001194
      7.51281      1.88727      0.39369         0.003953      0.001670     -0.000192
      7.52557      5.66147      0.42380         0.000288     -0.002733     -0.001437
      7.52312      9.43440      0.42431         0.000635     -0.000871     -0.001949
     -0.00394     -0.07141      1.90637         0.001589     -0.008674     -0.007007
      0.00332      3.84529      1.90616        -0.001868      0.007665     -0.004030
     -0.00015      7.54763      1.95202         0.000572      0.001469     -0.001720
      3.68649      0.01667      1.99498         0.001479      0.000814     -0.001706
      3.68843      3.75651      1.99502         0.001087     -0.000655      0.000131
      3.78102      7.54761      1.98958         0.001097      0.001151     -0.003329
      7.63254      0.01735      1.99511        -0.000464      0.000935     -0.000099
      7.63446      3.75711      1.99493        -0.000977     -0.001873     -0.001234
      7.54050      7.54758      1.98951        -0.001729     -0.000064     -0.003183
     -0.00008      1.88701      4.65355        -0.000810     -0.000094      0.002157
      0.00035      5.64852      4.38416        -0.001359     -0.001397     -0.002732
     -0.00028      9.44676      4.38422        -0.002272      0.001555     -0.003878
      3.79883      1.88694      4.37234         0.001669      0.000055      0.001024
      3.78288      5.67364      4.37617         0.003382      0.001530      0.001936
      3.78208      9.42109      4.37601         0.004568     -0.000495      0.000652
      7.52225      1.88676      4.37240         0.000286      0.000003      0.000995
      7.53935      5.67356      4.37579        -0.002154      0.000781      0.003031
      7.53848      9.42178      4.37606        -0.001379     -0.001563      0.002691
      1.86838      1.88581      2.79276         0.003431      0.001329      0.003125
      1.89447      5.68014      2.81380        -0.005985     -0.000236     -0.003609
      1.89354      9.41681      2.81366        -0.006312     -0.001550     -0.003912
      5.66056      1.88692      2.79696         0.000293     -0.000158     -0.006593
      5.66100      5.61240      2.79995         0.000365     -0.000949      0.004542
      5.66038      9.48285      2.79993        -0.001839      0.000721      0.003522
      9.45279      1.88813      2.79272        -0.004115     -0.001288      0.003518
      9.42793      5.67860      2.81346         0.005063      0.001479     -0.000566
      9.42686      9.41521      2.81373         0.007393      0.000261     -0.002033
      1.93409     -0.00572      5.19085         0.000988     -0.000934      0.000197
      1.93562      3.78033      5.18999         0.000793      0.000406      0.001349
      1.89411      7.54804      5.20349        -0.001326      0.002134     -0.001169
      5.65926     -0.00206      5.21453        -0.000878      0.002805      0.003399
      5.66161      3.77548      5.21469         0.000135     -0.001313      0.003711
      5.66167      7.54728      5.20464         0.000476      0.000033     -0.001802
      9.38573     -0.00642      5.18997        -0.001760     -0.000490      0.001655
      9.38722      3.77966      5.19073        -0.000475     -0.001085      0.001592
      9.42752      7.54741      5.20339         0.001110     -0.000011      0.000981
      1.89429      1.88771      6.77258         0.000830     -0.001903     -0.001721
      1.88198      5.66145      6.77449         0.001989      0.000020     -0.000673
      1.88022      9.43458      6.77449         0.001964      0.003875      0.000866
      5.66043      1.88667      6.78056         0.000182      0.000711      0.004484
      5.66165      5.65992      6.77863        -0.000519     -0.003538      0.002172
      5.66038      9.43485      6.77848         0.000530      0.003419      0.001812
      9.42678      1.88614      6.77254        -0.001101      0.003567     -0.000292
      9.44115      5.66084      6.77445        -0.001372     -0.003133      0.001365
      9.43936      9.43407      6.77453        -0.002735     -0.001486      0.000328
      1.88542     -0.05387      9.16249         0.003695      0.000585      0.000582
      1.88903      3.82899      9.16203         0.002689     -0.001805      0.000394
      1.90152      7.54686      9.15513        -0.000268      0.001627      0.000404
      5.65876     -0.02415      9.17833        -0.003513      0.002138     -0.002800
      5.66234      3.79788      9.17831         0.001802     -0.002083     -0.002660
      5.66141      7.54731      9.16220         0.000206      0.000101     -0.002518
      9.43207     -0.05483      9.16213        -0.002623      0.000867      0.000913
      9.43562      3.82782      9.16227        -0.003057     -0.001595      0.001105
      9.42039      7.54873      9.15518         0.001746     -0.000479     -0.001112
     -0.00149      0.02559      7.55372         0.001243     -0.002354     -0.002019
      0.00127      3.74839      7.55377        -0.003914      0.001561     -0.004714
      0.00031      7.54772      7.57213        -0.001952      0.000511      0.000695
      3.77143      0.01190      7.60563         0.002078     -0.001758     -0.000193
      3.77514      3.76126      7.60561         0.003640      0.002628      0.000026
      3.77759      7.54773      7.59383         0.000490      0.000575     -0.000051
      7.54588      0.01258      7.60573        -0.002604     -0.002808     -0.000698
      7.54952      3.76165      7.60544        -0.000598      0.001795      0.001243
      7.54498      7.54727      7.59373         0.001777     -0.000356     -0.001211
 -----------------------------------------------------------------------------------
    total drift:                                0.023994     -0.003679     -0.204807


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02049971 eV

  energy  without entropy=    -1173.02049971  energy(sigma->0) =    -1173.02049971
 
 d Force = 0.2238519E-05[-0.111E-04, 0.156E-04]  d Energy =-0.5042253E-05 0.728E-05
 d Force =-0.1666770E+00[-0.167E+00,-0.167E+00]  d Ewald  =-0.1666744E+00-0.264E-05


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


    POTLOK:  cpu time    2.6867: real time    2.7833


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




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


    WAVPRE:  cpu time    0.0385: real time    0.0510
    FEWALD:  cpu time    0.0037: real time    0.0037

 real space projection operators:
  total allocation   :      26257.28 KBytes
  max/ min on nodes  :       2195.78       2175.95

    ORTHCH:  cpu time    0.4059: real time    0.4630
     LOOP+:  cpu time  380.5329: real time  392.9573


--------------------------------------- Iteration     45(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3223: real time    0.7743
    SETDIJ:  cpu time    2.4459: real time    2.4474
     EDDAV:  cpu time   66.8654: real time   67.6042
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1166: real time    0.1168
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   69.7525: real time   70.9450

 eigenvalue-minimisations  :  2560
 total energy-change (2. order) : 0.3613372E-04  (-0.1778213E-03)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569320 magnetization       0.8748780

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.34854876
  -Hartree energ DENC   =    -26140.10982063
  -exchange      EXHF   =      2657.73156303
  -V(xc)+E(xc)   XCENC  =      3212.53688508
  PAW double counting   =    103454.75327342  -102502.68059511
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.72034436
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02046447 eV

  energy without entropy =    -1173.02046447  energy(sigma->0) =    -1173.02046447
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3169: real time    0.3172
    SETDIJ:  cpu time    2.4397: real time    2.4448
     EDDAV:  cpu time   59.0208: real time   59.5940
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1248: real time    0.1251
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.9044: real time   62.4834

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.3783045E-04  (-0.1833871E-04)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569405 magnetization       0.8748713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.34854876
  -Hartree energ DENC   =    -26140.11072653
  -exchange      EXHF   =      2657.73157923
  -V(xc)+E(xc)   XCENC  =      3212.53688969
  PAW double counting   =    103454.75162674  -102502.67862748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.71981807
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02050230 eV

  energy without entropy =    -1173.02050230  energy(sigma->0) =    -1173.02050230
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     45(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3213: real time    0.3226
    SETDIJ:  cpu time    2.4330: real time    2.4458
     EDDAV:  cpu time   56.6158: real time   57.8250
       DOS:  cpu time    0.0011: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   59.3712: real time   60.5947

 eigenvalue-minimisations  :  1680
 total energy-change (2. order) :-0.2510205E-05  (-0.1463906E-05)
 number of electron     851.9999762 magnetization       3.9999990
 augmentation part      163.9569405 magnetization       0.8748713

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57838.34854876
  -Hartree energ DENC   =    -26140.11159170
  -exchange      EXHF   =      2657.73154632
  -V(xc)+E(xc)   XCENC  =      3212.53690255
  PAW double counting   =    103454.75536461  -102502.68210195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.71919876
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02050481 eV

  energy without entropy =    -1173.02050481  energy(sigma->0) =    -1173.02050481
  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 -72.2309       2 -72.2313       3 -72.4461       4 -72.5260       5 -72.5272
       6 -72.4465       7 -72.5269       8 -72.5261       9 -72.0745      10 -72.0736
      11 -72.2680      12 -72.5195      13 -72.5185      14 -72.5208      15 -72.5186
      16 -72.5193      17 -72.5208      18 -72.4983      19 -72.4967      20 -72.5049
      21 -72.5180      22 -72.5180      23 -72.5011      24 -72.4972      25 -72.4986
      26 -72.5056      27 -72.5503      28 -72.5062      29 -72.5072      30 -72.5537
      31 -72.5186      32 -72.5185      33 -72.5508      34 -72.5075      35 -72.5068
      36 -65.0342      37 -64.1837      38 -64.1851      39 -64.2545      40 -64.2049
      41 -64.2097      42 -64.2547      43 -64.2090      44 -64.2053      45 -63.8958
      46 -63.8960      47 -63.7979      48 -64.2610      49 -64.2603      50 -64.2171
      51 -64.2608      52 -64.2610      53 -64.2179      54 -65.1986      55 -64.1490
      56 -64.1495      57 -64.3546      58 -64.1815      59 -64.1823      60 -64.3550
      61 -64.1833      62 -64.1821      63 -65.0986      64 -64.1916      65 -64.1928
      66 -64.3550      67 -64.1866      68 -64.1870      69 -65.0990      70 -64.1918
      71 -64.1916      72 -64.1813      73 -64.1797      74 -64.1661      75 -64.2048
      76 -64.2040      77 -64.1828      78 -64.1795      79 -64.1813      80 -64.1660
      81 -64.3736      82 -64.2322      83 -64.2359      84 -64.2718      85 -64.2326
      86 -64.2290      87 -64.3741      88 -64.2349      89 -64.2343      90 -64.1691
      91 -64.1607      92 -64.1599      93 -64.1522      94 -64.1533      95 -64.1727
      96 -64.1618      97 -64.1684      98 -64.1602      99 -64.1065     100 -64.1088
     101 -64.1426     102 -64.1801     103 -64.1796     104 -64.1694     105 -64.1802
     106 -64.1794     107 -64.1760
 
 
 
 E-fermi :   2.3972     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3972279451

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5249      1.00000
      2     -58.5073      1.00000
      3     -58.5030      1.00000
      4     -58.5020      1.00000
      5     -58.5017      1.00000
      6     -58.4988      1.00000
      7     -58.4928      1.00000
      8     -58.4907      1.00000
      9     -58.4871      1.00000
     10     -58.4837      1.00000
     11     -58.4828      1.00000
     12     -58.4803      1.00000
     13     -58.4789      1.00000
     14     -58.4771      1.00000
     15     -58.4764      1.00000
     16     -58.4753      1.00000
     17     -58.4736      1.00000
     18     -58.4683      1.00000
     19     -58.4674      1.00000
     20     -58.4666      1.00000
     21     -58.4639      1.00000
     22     -58.4592      1.00000
     23     -58.4567      1.00000
     24     -58.4535      1.00000
     25     -58.4520      1.00000
     26     -58.4509      1.00000
     27     -58.4488      1.00000
     28     -58.4484      1.00000
     29     -58.4019      1.00000
     30     -58.4008      1.00000
     31     -58.2521      1.00000
     32     -58.2089      1.00000
     33     -58.2072      1.00000
     34     -58.0583      1.00000
     35     -58.0573      1.00000
     36     -33.3317      1.00000
     37     -33.3249      1.00000
     38     -33.3240      1.00000
     39     -33.3182      1.00000
     40     -33.3126      1.00000
     41     -33.3065      1.00000
     42     -33.2888      1.00000
     43     -33.2885      1.00000
     44     -33.2843      1.00000
     45     -33.2650      1.00000
     46     -33.2607      1.00000
     47     -33.2569      1.00000
     48     -33.2531      1.00000
     49     -33.2412      1.00000
     50     -33.2409      1.00000
     51     -33.2386      1.00000
     52     -33.2327      1.00000
     53     -33.2278      1.00000
     54     -33.2119      1.00000
     55     -33.2098      1.00000
     56     -33.2069      1.00000
     57     -33.1956      1.00000
     58     -33.1925      1.00000
     59     -33.1909      1.00000
     60     -33.1798      1.00000
     61     -33.1782      1.00000
     62     -33.1719      1.00000
     63     -33.1450      1.00000
     64     -33.1418      1.00000
     65     -33.1346      1.00000
     66     -33.1312      1.00000
     67     -33.1310      1.00000
     68     -33.1256      1.00000
     69     -33.1195      1.00000
     70     -33.1185      1.00000
     71     -33.1139      1.00000
     72     -33.1087      1.00000
     73     -33.1074      1.00000
     74     -33.1044      1.00000
     75     -33.1041      1.00000
     76     -33.1023      1.00000
     77     -33.1009      1.00000
     78     -33.0937      1.00000
     79     -33.0914      1.00000
     80     -33.0901      1.00000
     81     -33.0895      1.00000
     82     -33.0867      1.00000
     83     -33.0836      1.00000
     84     -33.0812      1.00000
     85     -33.0805      1.00000
     86     -33.0720      1.00000
     87     -33.0708      1.00000
     88     -33.0699      1.00000
     89     -33.0523      1.00000
     90     -33.0495      1.00000
     91     -33.0460      1.00000
     92     -33.0435      1.00000
     93     -33.0400      1.00000
     94     -33.0389      1.00000
     95     -33.0356      1.00000
     96     -33.0274      1.00000
     97     -33.0199      1.00000
     98     -33.0192      1.00000
     99     -33.0135      1.00000
    100     -33.0042      1.00000
    101     -33.0003      1.00000
    102     -32.9999      1.00000
    103     -32.9917      1.00000
    104     -32.9863      1.00000
    105     -32.9860      1.00000
    106     -32.9800      1.00000
    107     -32.9760      1.00000
    108     -32.9742      1.00000
    109     -32.9730      1.00000
    110     -32.9716      1.00000
    111     -32.9701      1.00000
    112     -32.9638      1.00000
    113     -32.9606      1.00000
    114     -32.9523      1.00000
    115     -32.9518      1.00000
    116     -32.9516      1.00000
    117     -32.9514      1.00000
    118     -32.9487      1.00000
    119     -32.9374      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9246      1.00000
    123     -32.9191      1.00000
    124     -32.9130      1.00000
    125     -32.9120      1.00000
    126     -32.9040      1.00000
    127     -32.8995      1.00000
    128     -32.8972      1.00000
    129     -32.8935      1.00000
    130     -32.8343      1.00000
    131     -32.8137      1.00000
    132     -32.8019      1.00000
    133     -32.7520      1.00000
    134     -32.7426      1.00000
    135     -32.6921      1.00000
    136     -32.6819      1.00000
    137     -32.6307      1.00000
    138     -32.6284      1.00000
    139     -32.6281      1.00000
    140     -32.6179      1.00000
    141     -17.4115      1.00000
    142     -17.1328      1.00000
    143     -17.0678      1.00000
    144     -17.0130      1.00000
    145     -16.8798      1.00000
    146     -16.8133      1.00000
    147     -16.7555      1.00000
    148     -16.7513      1.00000
    149     -16.6747      1.00000
    150     -16.6192      1.00000
    151     -16.6165      1.00000
    152     -16.5810      1.00000
    153     -16.5522      1.00000
    154     -16.4049      1.00000
    155     -16.3214      1.00000
    156     -16.3206      1.00000
    157     -16.2595      1.00000
    158     -16.2573      1.00000
    159     -16.1061      1.00000
    160     -16.0885      1.00000
    161     -16.0354      1.00000
    162     -16.0143      1.00000
    163     -16.0088      1.00000
    164     -15.9970      1.00000
    165     -15.9864      1.00000
    166     -15.9845      1.00000
    167     -15.9783      1.00000
    168     -15.9653      1.00000
    169     -15.9548      1.00000
    170     -15.9416      1.00000
    171     -15.9274      1.00000
    172     -15.9130      1.00000
    173     -15.9123      1.00000
    174     -15.9038      1.00000
    175     -15.8951      1.00000
    176     -15.8932      1.00000
    177     -15.8859      1.00000
    178     -15.8652      1.00000
    179     -15.8549      1.00000
    180     -15.8372      1.00000
    181     -15.8109      1.00000
    182     -15.7621      1.00000
    183     -15.7556      1.00000
    184     -15.7288      1.00000
    185     -15.6955      1.00000
    186     -15.6936      1.00000
    187     -15.6829      1.00000
    188     -15.6660      1.00000
    189     -15.6402      1.00000
    190     -15.6334      1.00000
    191     -15.6313      1.00000
    192     -15.6047      1.00000
    193     -15.5986      1.00000
    194     -15.5950      1.00000
    195     -15.5702      1.00000
    196     -15.5684      1.00000
    197     -15.5525      1.00000
    198     -15.5501      1.00000
    199     -15.5484      1.00000
    200     -15.5379      1.00000
    201     -15.5268      1.00000
    202     -15.5042      1.00000
    203     -15.4974      1.00000
    204     -15.4935      1.00000
    205     -15.4867      1.00000
    206     -15.4343      1.00000
    207     -15.4119      1.00000
    208     -15.4037      1.00000
    209     -15.3912      1.00000
    210     -15.3816      1.00000
    211     -15.1441      1.00000
    212     -15.0428      1.00000
    213      -3.0782      1.00000
    214      -3.0627      1.00000
    215      -3.0491      1.00000
    216      -3.0368      1.00000
    217      -3.0290      1.00000
    218      -3.0197      1.00000
    219      -2.9964      1.00000
    220      -2.9956      1.00000
    221      -2.9814      1.00000
    222      -2.9679      1.00000
    223      -2.9600      1.00000
    224      -2.9505      1.00000
    225      -2.9435      1.00000
    226      -2.9309      1.00000
    227      -2.9284      1.00000
    228      -2.9209      1.00000
    229      -2.8804      1.00000
    230      -2.8560      1.00000
    231      -2.8401      1.00000
    232      -2.8341      1.00000
    233      -2.7342      1.00000
    234      -2.7126      1.00000
    235      -2.6400      1.00000
    236      -2.6032      1.00000
    237      -2.5368      1.00000
    238      -2.4901      1.00000
    239      -2.4459      1.00000
    240      -2.4047      1.00000
    241      -2.3683      1.00000
    242      -2.3024      1.00000
    243      -2.2634      1.00000
    244      -2.2530      1.00000
    245      -2.2053      1.00000
    246      -2.0999      1.00000
    247      -2.0771      1.00000
    248      -2.0528      1.00000
    249      -2.0342      1.00000
    250      -2.0301      1.00000
    251      -1.9950      1.00000
    252      -1.9684      1.00000
    253      -1.9593      1.00000
    254      -1.9505      1.00000
    255      -1.9450      1.00000
    256      -1.9342      1.00000
    257      -1.9329      1.00000
    258      -1.9226      1.00000
    259      -1.9108      1.00000
    260      -1.9073      1.00000
    261      -1.8915      1.00000
    262      -1.8831      1.00000
    263      -1.8796      1.00000
    264      -1.8742      1.00000
    265      -1.8467      1.00000
    266      -1.8333      1.00000
    267      -1.8109      1.00000
    268      -1.8108      1.00000
    269      -1.8069      1.00000
    270      -1.7567      1.00000
    271      -1.7297      1.00000
    272      -1.6823      1.00000
    273      -1.6609      1.00000
    274      -1.6603      1.00000
    275      -1.6181      1.00000
    276      -1.5260      1.00000
    277      -1.5198      1.00000
    278      -1.4865      1.00000
    279      -1.4819      1.00000
    280      -1.4695      1.00000
    281      -1.4670      1.00000
    282      -1.4262      1.00000
    283      -1.4150      1.00000
    284      -1.3989      1.00000
    285      -1.3626      1.00000
    286      -1.3575      1.00000
    287      -1.3179      1.00000
    288      -1.3132      1.00000
    289      -1.2980      1.00000
    290      -1.2833      1.00000
    291      -1.2812      1.00000
    292      -1.2573      1.00000
    293      -1.2375      1.00000
    294      -1.2198      1.00000
    295      -1.2163      1.00000
    296      -1.2149      1.00000
    297      -1.1942      1.00000
    298      -1.1738      1.00000
    299      -1.1727      1.00000
    300      -1.1535      1.00000
    301      -1.1440      1.00000
    302      -1.1304      1.00000
    303      -1.1278      1.00000
    304      -1.1232      1.00000
    305      -1.1204      1.00000
    306      -1.0950      1.00000
    307      -1.0944      1.00000
    308      -1.0909      1.00000
    309      -1.0873      1.00000
    310      -1.0549      1.00000
    311      -1.0543      1.00000
    312      -1.0459      1.00000
    313      -1.0327      1.00000
    314      -1.0317      1.00000
    315      -1.0058      1.00000
    316      -1.0040      1.00000
    317      -0.9988      1.00000
    318      -0.9623      1.00000
    319      -0.9305      1.00000
    320      -0.8636      1.00000
    321      -0.8379      1.00000
    322      -0.8293      1.00000
    323      -0.8288      1.00000
    324      -0.7401      1.00000
    325      -0.7263      1.00000
    326      -0.7251      1.00000
    327      -0.5161      1.00000
    328      -0.5053      1.00000
    329      -0.4833      1.00000
    330      -0.3893      1.00000
    331      -0.2987      1.00000
    332      -0.2530      1.00000
    333      -0.2479      1.00000
    334      -0.2296      1.00000
    335      -0.1843      1.00000
    336      -0.1734      1.00000
    337      -0.1468      1.00000
    338      -0.1466      1.00000
    339      -0.1329      1.00000
    340      -0.1321      1.00000
    341      -0.1299      1.00000
    342      -0.1236      1.00000
    343      -0.1234      1.00000
    344      -0.1078      1.00000
    345      -0.0999      1.00000
    346      -0.0324      1.00000
    347      -0.0040      1.00000
    348       0.0041      1.00000
    349       0.0443      1.00000
    350       0.1120      1.00000
    351       0.2104      1.00000
    352       0.3089      1.00000
    353       0.3280      1.00000
    354       0.3686      1.00000
    355       0.3749      1.00000
    356       0.3880      1.00000
    357       0.4117      1.00000
    358       0.4164      1.00000
    359       0.4499      1.00000
    360       0.4531      1.00000
    361       0.4540      1.00000
    362       0.4642      1.00000
    363       0.4852      1.00000
    364       0.5117      1.00000
    365       0.5308      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5665      1.00000
    369       0.6043      1.00000
    370       0.6419      1.00000
    371       0.6509      1.00000
    372       0.6817      1.00000
    373       0.6949      1.00000
    374       0.7426      1.00000
    375       0.7487      1.00000
    376       0.7851      1.00000
    377       0.8623      1.00000
    378       0.8650      1.00000
    379       0.9678      1.00000
    380       1.0114      1.00000
    381       1.0693      1.00000
    382       1.0885      1.00000
    383       1.0942      1.00000
    384       1.1087      1.00000
    385       1.1536      1.00000
    386       1.1728      1.00000
    387       1.1768      1.00000
    388       1.2167      1.00000
    389       1.2413      1.00000
    390       1.2519      1.00000
    391       1.2579      1.00000
    392       1.2596      1.00000
    393       1.2689      1.00000
    394       1.2786      1.00000
    395       1.2838      1.00000
    396       1.3050      1.00000
    397       1.3067      1.00000
    398       1.3252      1.00000
    399       1.3453      1.00000
    400       1.3697      1.00000
    401       1.3739      1.00000
    402       1.3788      1.00000
    403       1.4062      1.00000
    404       1.4172      1.00000
    405       1.4256      1.00000
    406       1.4443      1.00000
    407       1.4545      1.00000
    408       1.4547      1.00000
    409       1.5007      1.00000
    410       1.5242      1.00000
    411       1.5633      1.00000
    412       1.6370      1.00000
    413       1.6551      1.00000
    414       1.6730      1.00000
    415       1.7560      1.00000
    416       1.8392      1.00000
    417       1.8644      1.00000
    418       1.8682      1.00000
    419       1.8924      1.00000
    420       1.9087      1.00000
    421       1.9134      1.00000
    422       1.9449      1.00000
    423       2.0024      1.00000
    424       2.0099      1.00000
    425       2.0273      1.00000
    426       2.0307      1.00000
    427       2.0396      1.00000
    428       2.0482      1.00000
    429       5.9130      0.00000
    430       6.2810      0.00000
    431       6.3521      0.00000
    432       6.7148      0.00000
    433       6.8154      0.00000
    434       6.8416      0.00000
    435       6.8454      0.00000
    436       6.8890      0.00000
    437       6.9067      0.00000
    438       6.9110      0.00000
    439       6.9132      0.00000
    440       6.9262      0.00000
    441       7.0017      0.00000
    442       7.0056      0.00000
    443       7.0302      0.00000
    444       7.0351      0.00000
    445       7.0370      0.00000
    446       7.0475      0.00000
    447       7.0727      0.00000
    448       7.0897      0.00000
    449       7.1115      0.00000
    450       7.1193      0.00000
    451       7.1225      0.00000
    452       7.1300      0.00000
    453       7.1441      0.00000
    454       7.1574      0.00000
    455       7.1913      0.00000
    456       7.2056      0.00000
    457       7.2083      0.00000
    458       7.2168      0.00000
    459       7.2186      0.00000
    460       7.2581      0.00000
    461       7.2614      0.00000
    462       7.2723      0.00000
    463       7.2931      0.00000
    464       7.3201      0.00000
    465       7.3382      0.00000
    466       7.3420      0.00000
    467       7.3490      0.00000
    468       7.3822      0.00000
    469       7.3865      0.00000
    470       7.4302      0.00000
    471       7.4393      0.00000
    472       7.4405      0.00000
    473       7.4567      0.00000
    474       7.4569      0.00000
    475       7.4613      0.00000
    476       7.4661      0.00000
    477       7.4703      0.00000
    478       7.4802      0.00000
    479       7.4925      0.00000
    480       7.4958      0.00000
    481       7.5169      0.00000
    482       7.5285      0.00000
    483       7.5314      0.00000
    484       7.5381      0.00000
    485       7.5465      0.00000
    486       7.5697      0.00000
    487       7.6177      0.00000
    488       7.6270      0.00000
    489       7.6679      0.00000
    490       7.6795      0.00000
    491       7.7134      0.00000
    492       7.7255      0.00000
    493       7.7657      0.00000
    494       7.7659      0.00000
    495       7.7864      0.00000
    496       7.8055      0.00000
    497       7.8383      0.00000
    498       7.8646      0.00000
    499       7.8772      0.00000
    500       7.9039      0.00000
    501       7.9085      0.00000
    502       7.9454      0.00000
    503       7.9656      0.00000
    504       7.9816      0.00000
    505       7.9872      0.00000
    506       8.0394      0.00000
    507       8.0571      0.00000
    508       8.1550      0.00000
    509       8.1820      0.00000
    510       8.1854      0.00000
    511       8.2423      0.00000
    512       8.2570      0.00000
    513       8.3093      0.00000
    514       8.3480      0.00000
    515       8.3554      0.00000
    516       8.3623      0.00000
    517       8.3932      0.00000
    518       8.3956      0.00000
    519       8.4015      0.00000
    520       8.4082      0.00000
    521       8.4182      0.00000
    522       8.4350      0.00000
    523       8.4691      0.00000
    524       8.4890      0.00000
    525       8.4961      0.00000
    526       8.5245      0.00000
    527       8.5398      0.00000
    528       8.6120      0.00000
    529       8.6376      0.00000
    530       8.6403      0.00000
    531       8.6860      0.00000
    532       8.7359      0.00000
    533       8.7699      0.00000
    534       8.7737      0.00000
    535       8.8390      0.00000
    536       8.9149      0.00000
    537       9.0745      0.00000
    538       9.0846      0.00000
    539       9.0995      0.00000
    540       9.1365      0.00000
    541       9.1402      0.00000
    542       9.2090      0.00000
    543       9.2105      0.00000
    544       9.2522      0.00000
    545       9.2558      0.00000
    546       9.5863      0.00000
    547       9.6385      0.00000
    548       9.6861      0.00000
    549       9.7387      0.00000
    550       9.7434      0.00000
    551       9.7612      0.00000
    552       9.7692      0.00000
    553       9.7995      0.00000
    554       9.8223      0.00000
    555       9.8408      0.00000
    556       9.8422      0.00000
    557       9.8541      0.00000
    558       9.8900      0.00000
    559       9.9434      0.00000
    560       9.9881      0.00000
    561       9.9899      0.00000
    562      10.0310      0.00000
    563      10.0360      0.00000
    564      10.0482      0.00000
    565      10.0621      0.00000
    566      10.0815      0.00000
    567      10.1063      0.00000
    568      10.1492      0.00000
 Fermi energy:         2.3972279451

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5516      1.00000
      2     -58.5509      1.00000
      3     -58.5274      1.00000
      4     -58.5081      1.00000
      5     -58.5030      1.00000
      6     -58.5013      1.00000
      7     -58.4944      1.00000
      8     -58.4922      1.00000
      9     -58.4882      1.00000
     10     -58.4853      1.00000
     11     -58.4850      1.00000
     12     -58.4811      1.00000
     13     -58.4799      1.00000
     14     -58.4787      1.00000
     15     -58.4778      1.00000
     16     -58.4770      1.00000
     17     -58.4747      1.00000
     18     -58.4700      1.00000
     19     -58.4692      1.00000
     20     -58.4686      1.00000
     21     -58.4649      1.00000
     22     -58.4617      1.00000
     23     -58.4597      1.00000
     24     -58.4554      1.00000
     25     -58.4542      1.00000
     26     -58.4532      1.00000
     27     -58.4511      1.00000
     28     -58.4504      1.00000
     29     -58.4418      1.00000
     30     -58.4414      1.00000
     31     -58.2535      1.00000
     32     -58.2068      1.00000
     33     -58.2052      1.00000
     34     -58.0895      1.00000
     35     -58.0885      1.00000
     36     -33.3416      1.00000
     37     -33.3330      1.00000
     38     -33.3272      1.00000
     39     -33.3261      1.00000
     40     -33.3173      1.00000
     41     -33.3160      1.00000
     42     -33.3128      1.00000
     43     -33.2931      1.00000
     44     -33.2873      1.00000
     45     -33.2691      1.00000
     46     -33.2670      1.00000
     47     -33.2642      1.00000
     48     -33.2635      1.00000
     49     -33.2485      1.00000
     50     -33.2479      1.00000
     51     -33.2437      1.00000
     52     -33.2399      1.00000
     53     -33.2388      1.00000
     54     -33.2201      1.00000
     55     -33.2190      1.00000
     56     -33.2097      1.00000
     57     -33.2038      1.00000
     58     -33.2006      1.00000
     59     -33.1975      1.00000
     60     -33.1882      1.00000
     61     -33.1823      1.00000
     62     -33.1781      1.00000
     63     -33.1663      1.00000
     64     -33.1467      1.00000
     65     -33.1418      1.00000
     66     -33.1391      1.00000
     67     -33.1371      1.00000
     68     -33.1326      1.00000
     69     -33.1311      1.00000
     70     -33.1271      1.00000
     71     -33.1194      1.00000
     72     -33.1169      1.00000
     73     -33.1126      1.00000
     74     -33.1104      1.00000
     75     -33.1104      1.00000
     76     -33.1089      1.00000
     77     -33.1074      1.00000
     78     -33.1044      1.00000
     79     -33.0971      1.00000
     80     -33.0964      1.00000
     81     -33.0962      1.00000
     82     -33.0936      1.00000
     83     -33.0923      1.00000
     84     -33.0915      1.00000
     85     -33.0879      1.00000
     86     -33.0852      1.00000
     87     -33.0796      1.00000
     88     -33.0781      1.00000
     89     -33.0593      1.00000
     90     -33.0555      1.00000
     91     -33.0533      1.00000
     92     -33.0501      1.00000
     93     -33.0484      1.00000
     94     -33.0417      1.00000
     95     -33.0411      1.00000
     96     -33.0380      1.00000
     97     -33.0353      1.00000
     98     -33.0271      1.00000
     99     -33.0254      1.00000
    100     -33.0197      1.00000
    101     -33.0077      1.00000
    102     -33.0059      1.00000
    103     -32.9964      1.00000
    104     -32.9949      1.00000
    105     -32.9918      1.00000
    106     -32.9915      1.00000
    107     -32.9884      1.00000
    108     -32.9818      1.00000
    109     -32.9804      1.00000
    110     -32.9772      1.00000
    111     -32.9755      1.00000
    112     -32.9708      1.00000
    113     -32.9645      1.00000
    114     -32.9633      1.00000
    115     -32.9590      1.00000
    116     -32.9580      1.00000
    117     -32.9576      1.00000
    118     -32.9573      1.00000
    119     -32.9478      1.00000
    120     -32.9409      1.00000
    121     -32.9358      1.00000
    122     -32.9292      1.00000
    123     -32.9196      1.00000
    124     -32.9169      1.00000
    125     -32.9162      1.00000
    126     -32.9133      1.00000
    127     -32.9071      1.00000
    128     -32.9069      1.00000
    129     -32.8997      1.00000
    130     -32.8345      1.00000
    131     -32.8128      1.00000
    132     -32.8019      1.00000
    133     -32.7649      1.00000
    134     -32.7567      1.00000
    135     -32.7170      1.00000
    136     -32.7009      1.00000
    137     -32.6550      1.00000
    138     -32.6526      1.00000
    139     -32.6437      1.00000
    140     -32.6331      1.00000
    141     -17.2058      1.00000
    142     -16.8383      1.00000
    143     -16.8263      1.00000
    144     -16.8032      1.00000
    145     -16.7477      1.00000
    146     -16.6197      1.00000
    147     -16.5898      1.00000
    148     -16.5855      1.00000
    149     -16.5448      1.00000
    150     -16.5259      1.00000
    151     -16.4531      1.00000
    152     -16.3057      1.00000
    153     -16.3052      1.00000
    154     -16.2469      1.00000
    155     -16.1764      1.00000
    156     -16.0957      1.00000
    157     -16.0069      1.00000
    158     -16.0030      1.00000
    159     -15.9952      1.00000
    160     -15.9767      1.00000
    161     -15.9757      1.00000
    162     -15.9635      1.00000
    163     -15.9602      1.00000
    164     -15.9581      1.00000
    165     -15.9449      1.00000
    166     -15.9290      1.00000
    167     -15.9251      1.00000
    168     -15.9189      1.00000
    169     -15.9062      1.00000
    170     -15.9034      1.00000
    171     -15.8962      1.00000
    172     -15.8888      1.00000
    173     -15.8837      1.00000
    174     -15.8757      1.00000
    175     -15.8635      1.00000
    176     -15.8223      1.00000
    177     -15.8072      1.00000
    178     -15.7456      1.00000
    179     -15.7406      1.00000
    180     -15.7131      1.00000
    181     -15.6944      1.00000
    182     -15.6845      1.00000
    183     -15.6729      1.00000
    184     -15.6595      1.00000
    185     -15.6275      1.00000
    186     -15.6246      1.00000
    187     -15.6045      1.00000
    188     -15.5962      1.00000
    189     -15.5943      1.00000
    190     -15.5782      1.00000
    191     -15.5607      1.00000
    192     -15.5556      1.00000
    193     -15.5513      1.00000
    194     -15.5403      1.00000
    195     -15.5353      1.00000
    196     -15.5234      1.00000
    197     -15.5129      1.00000
    198     -15.4935      1.00000
    199     -15.4910      1.00000
    200     -15.4728      1.00000
    201     -15.4690      1.00000
    202     -15.4229      1.00000
    203     -15.4104      1.00000
    204     -15.3857      1.00000
    205     -15.3745      1.00000
    206     -15.3743      1.00000
    207     -15.0314      1.00000
    208     -15.0154      1.00000
    209     -14.8144      1.00000
    210     -14.6283      1.00000
    211     -14.6136      1.00000
    212     -14.4919      1.00000
    213      -3.0525      1.00000
    214      -3.0436      1.00000
    215      -3.0299      1.00000
    216      -3.0244      1.00000
    217      -3.0228      1.00000
    218      -3.0103      1.00000
    219      -2.9841      1.00000
    220      -2.9764      1.00000
    221      -2.9735      1.00000
    222      -2.9497      1.00000
    223      -2.9482      1.00000
    224      -2.9350      1.00000
    225      -2.9197      1.00000
    226      -2.9138      1.00000
    227      -2.8882      1.00000
    228      -2.8654      1.00000
    229      -2.8361      1.00000
    230      -2.8225      1.00000
    231      -2.8081      1.00000
    232      -2.7112      1.00000
    233      -2.7061      1.00000
    234      -2.5703      1.00000
    235      -2.5491      1.00000
    236      -2.4310      1.00000
    237      -2.3862      1.00000
    238      -2.3847      1.00000
    239      -2.3832      1.00000
    240      -2.3776      1.00000
    241      -2.2847      1.00000
    242      -2.2261      1.00000
    243      -2.2253      1.00000
    244      -2.2219      1.00000
    245      -2.0879      1.00000
    246      -2.0307      1.00000
    247      -1.9877      1.00000
    248      -1.9527      1.00000
    249      -1.9478      1.00000
    250      -1.9463      1.00000
    251      -1.9383      1.00000
    252      -1.9271      1.00000
    253      -1.9239      1.00000
    254      -1.9187      1.00000
    255      -1.9102      1.00000
    256      -1.9061      1.00000
    257      -1.9024      1.00000
    258      -1.8795      1.00000
    259      -1.8795      1.00000
    260      -1.8439      1.00000
    261      -1.8162      1.00000
    262      -1.8156      1.00000
    263      -1.8147      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7579      1.00000
    267      -1.7336      1.00000
    268      -1.6902      1.00000
    269      -1.6582      1.00000
    270      -1.6531      1.00000
    271      -1.6348      1.00000
    272      -1.6312      1.00000
    273      -1.6230      1.00000
    274      -1.5042      1.00000
    275      -1.4549      1.00000
    276      -1.4354      1.00000
    277      -1.4069      1.00000
    278      -1.3779      1.00000
    279      -1.3696      1.00000
    280      -1.3525      1.00000
    281      -1.3327      1.00000
    282      -1.3178      1.00000
    283      -1.2880      1.00000
    284      -1.2865      1.00000
    285      -1.2743      1.00000
    286      -1.2689      1.00000
    287      -1.2554      1.00000
    288      -1.2467      1.00000
    289      -1.2301      1.00000
    290      -1.2225      1.00000
    291      -1.2189      1.00000
    292      -1.2156      1.00000
    293      -1.1926      1.00000
    294      -1.1798      1.00000
    295      -1.1673      1.00000
    296      -1.1457      1.00000
    297      -1.1427      1.00000
    298      -1.1365      1.00000
    299      -1.1212      1.00000
    300      -1.1181      1.00000
    301      -1.0855      1.00000
    302      -1.0795      1.00000
    303      -1.0790      1.00000
    304      -1.0692      1.00000
    305      -1.0429      1.00000
    306      -1.0386      1.00000
    307      -1.0375      1.00000
    308      -1.0282      1.00000
    309      -1.0138      1.00000
    310      -1.0058      1.00000
    311      -0.9955      1.00000
    312      -0.9879      1.00000
    313      -0.9307      1.00000
    314      -0.9123      1.00000
    315      -0.9102      1.00000
    316      -0.8849      1.00000
    317      -0.8657      1.00000
    318      -0.8220      1.00000
    319      -0.8201      1.00000
    320      -0.7625      1.00000
    321      -0.7370      1.00000
    322      -0.6911      1.00000
    323      -0.5870      1.00000
    324      -0.5719      1.00000
    325      -0.5588      1.00000
    326      -0.3502      1.00000
    327      -0.2706      1.00000
    328      -0.2465      1.00000
    329      -0.2398      1.00000
    330      -0.2178      1.00000
    331      -0.2092      1.00000
    332      -0.1817      1.00000
    333      -0.1658      1.00000
    334      -0.1369      1.00000
    335      -0.1290      1.00000
    336      -0.1269      1.00000
    337      -0.1233      1.00000
    338      -0.1209      1.00000
    339      -0.1150      1.00000
    340      -0.0976      1.00000
    341      -0.0359      1.00000
    342      -0.0152      1.00000
    343       0.0183      1.00000
    344       0.0399      1.00000
    345       0.0946      1.00000
    346       0.1588      1.00000
    347       0.2071      1.00000
    348       0.3385      1.00000
    349       0.3796      1.00000
    350       0.3979      1.00000
    351       0.4265      1.00000
    352       0.4469      1.00000
    353       0.4487      1.00000
    354       0.4514      1.00000
    355       0.4525      1.00000
    356       0.4689      1.00000
    357       0.4873      1.00000
    358       0.4919      1.00000
    359       0.5383      1.00000
    360       0.5458      1.00000
    361       0.5559      1.00000
    362       0.5704      1.00000
    363       0.5893      1.00000
    364       0.6193      1.00000
    365       0.6681      1.00000
    366       0.6969      1.00000
    367       0.7152      1.00000
    368       0.7181      1.00000
    369       0.7889      1.00000
    370       0.7945      1.00000
    371       0.7974      1.00000
    372       0.8673      1.00000
    373       0.8716      1.00000
    374       0.9294      1.00000
    375       0.9698      1.00000
    376       1.0777      1.00000
    377       1.0998      1.00000
    378       1.1393      1.00000
    379       1.1679      1.00000
    380       1.1727      1.00000
    381       1.1767      1.00000
    382       1.2007      1.00000
    383       1.2358      1.00000
    384       1.2612      1.00000
    385       1.2617      1.00000
    386       1.2644      1.00000
    387       1.2713      1.00000
    388       1.2829      1.00000
    389       1.3000      1.00000
    390       1.3219      1.00000
    391       1.3241      1.00000
    392       1.3292      1.00000
    393       1.3307      1.00000
    394       1.3589      1.00000
    395       1.3774      1.00000
    396       1.3809      1.00000
    397       1.3904      1.00000
    398       1.4159      1.00000
    399       1.4526      1.00000
    400       1.4717      1.00000
    401       1.4769      1.00000
    402       1.5091      1.00000
    403       1.5466      1.00000
    404       1.5518      1.00000
    405       1.5827      1.00000
    406       1.5973      1.00000
    407       1.6271      1.00000
    408       1.6925      1.00000
    409       1.7017      1.00000
    410       1.7245      1.00000
    411       1.7776      1.00000
    412       1.8531      1.00000
    413       1.8657      1.00000
    414       1.9089      1.00000
    415       1.9117      1.00000
    416       1.9216      1.00000
    417       1.9998      1.00000
    418       2.0058      1.00000
    419       2.0133      1.00000
    420       2.0471      1.00000
    421       2.0946      1.00000
    422       2.0986      1.00000
    423       2.1209      1.00000
    424       2.1462      1.00000
    425       4.6869      0.00000
    426       4.7199      0.00000
    427       4.7565      0.00000
    428       4.7804      0.00000
    429       5.9118      0.00000
    430       6.2692      0.00000
    431       6.3733      0.00000
    432       6.7138      0.00000
    433       6.8098      0.00000
    434       6.8370      0.00000
    435       6.8514      0.00000
    436       6.8852      0.00000
    437       6.9081      0.00000
    438       6.9251      0.00000
    439       6.9256      0.00000
    440       6.9279      0.00000
    441       6.9962      0.00000
    442       7.0214      0.00000
    443       7.0278      0.00000
    444       7.0302      0.00000
    445       7.0423      0.00000
    446       7.0592      0.00000
    447       7.0797      0.00000
    448       7.0902      0.00000
    449       7.1168      0.00000
    450       7.1330      0.00000
    451       7.1341      0.00000
    452       7.1518      0.00000
    453       7.1567      0.00000
    454       7.1573      0.00000
    455       7.1920      0.00000
    456       7.2069      0.00000
    457       7.2172      0.00000
    458       7.2616      0.00000
    459       7.2622      0.00000
    460       7.2644      0.00000
    461       7.2714      0.00000
    462       7.2869      0.00000
    463       7.2878      0.00000
    464       7.3195      0.00000
    465       7.3407      0.00000
    466       7.3457      0.00000
    467       7.3463      0.00000
    468       7.3775      0.00000
    469       7.3912      0.00000
    470       7.4236      0.00000
    471       7.4406      0.00000
    472       7.4490      0.00000
    473       7.4591      0.00000
    474       7.4621      0.00000
    475       7.4671      0.00000
    476       7.4928      0.00000
    477       7.4968      0.00000
    478       7.5026      0.00000
    479       7.5086      0.00000
    480       7.5103      0.00000
    481       7.5148      0.00000
    482       7.5213      0.00000
    483       7.5385      0.00000
    484       7.5645      0.00000
    485       7.5712      0.00000
    486       7.6020      0.00000
    487       7.6613      0.00000
    488       7.6789      0.00000
    489       7.7069      0.00000
    490       7.7331      0.00000
    491       7.7640      0.00000
    492       7.7664      0.00000
    493       7.7682      0.00000
    494       7.7868      0.00000
    495       7.7890      0.00000
    496       7.8666      0.00000
    497       7.8729      0.00000
    498       7.8963      0.00000
    499       7.9043      0.00000
    500       7.9103      0.00000
    501       7.9183      0.00000
    502       7.9478      0.00000
    503       7.9954      0.00000
    504       8.0110      0.00000
    505       8.0503      0.00000
    506       8.0637      0.00000
    507       8.1577      0.00000
    508       8.1907      0.00000
    509       8.2063      0.00000
    510       8.2632      0.00000
    511       8.2633      0.00000
    512       8.3103      0.00000
    513       8.3290      0.00000
    514       8.3530      0.00000
    515       8.3542      0.00000
    516       8.3617      0.00000
    517       8.3974      0.00000
    518       8.4027      0.00000
    519       8.4058      0.00000
    520       8.4182      0.00000
    521       8.4242      0.00000
    522       8.4424      0.00000
    523       8.4710      0.00000
    524       8.4901      0.00000
    525       8.4972      0.00000
    526       8.5347      0.00000
    527       8.6148      0.00000
    528       8.6209      0.00000
    529       8.6646      0.00000
    530       8.6702      0.00000
    531       8.6888      0.00000
    532       8.7462      0.00000
    533       8.7759      0.00000
    534       8.7799      0.00000
    535       8.8473      0.00000
    536       8.9210      0.00000
    537       9.0736      0.00000
    538       9.0885      0.00000
    539       9.1131      0.00000
    540       9.1375      0.00000
    541       9.1405      0.00000
    542       9.2114      0.00000
    543       9.2193      0.00000
    544       9.2562      0.00000
    545       9.2845      0.00000
    546       9.6017      0.00000
    547       9.6381      0.00000
    548       9.7001      0.00000
    549       9.7463      0.00000
    550       9.7602      0.00000
    551       9.7718      0.00000
    552       9.7798      0.00000
    553       9.8124      0.00000
    554       9.8277      0.00000
    555       9.8445      0.00000
    556       9.8456      0.00000
    557       9.8535      0.00000
    558       9.8939      0.00000
    559       9.9603      0.00000
    560       9.9990      0.00000
    561      10.0141      0.00000
    562      10.0386      0.00000
    563      10.0424      0.00000
    564      10.0513      0.00000
    565      10.0670      0.00000
    566      10.0846      0.00000
    567      10.1091      0.00000
    568      10.1520      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
 -4.752 -19.269   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.269   7.224   0.007   0.003   0.000   0.002   0.002  -0.000
  0.013   0.007 -23.171   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.003   0.012 -23.233  -0.000  -0.009   7.605   0.000
 -0.000   0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.016   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.008
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.019  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.013   0.009   0.000   0.007  -0.007   0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013   0.000   0.014   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.266   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.266   7.222   0.006   0.002   0.000   0.002   0.002  -0.000
  0.015   0.006 -23.170   0.012  -0.000   7.562  -0.009   0.000
  0.012   0.002   0.012 -23.233  -0.000  -0.009   7.605   0.000
 -0.000   0.000  -0.000  -0.000 -23.242   0.000   0.000   7.611
 -0.017   0.002   7.562  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.611  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.021  -0.012   0.000   0.013   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.016   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000  -0.000  -0.038  -0.003  -0.000  -0.002   0.190  -0.195  -0.000  -0.152   0.001  -0.116   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.011
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
  0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.005  -0.000   0.000
 -0.000  -0.038  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.068   0.001   0.145  -0.001   0.269  -0.039
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193  -0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
 -0.000  -0.000  -0.000  -0.000  -0.084  -0.000  -0.000   0.207  -0.002   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.823  -0.004   0.003   0.193   0.011  -1.672   0.003  -0.002
  0.015   0.190  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.004   3.897  -0.256  -0.002  -0.521   0.003  -2.420   0.147
 -0.007  -0.195   0.014   0.013  -0.000   0.068   0.033  -0.000   0.003  -0.256   8.556   0.003   0.236  -0.002   0.145  -5.551
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.193  -0.002   0.003   3.291   0.001  -0.120   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.145   0.275  -0.001   0.011  -0.521   0.236   0.001   9.912  -0.007   0.330  -0.141
  0.000   0.001  -0.000  -0.000  -0.005  -0.001  -0.000  -0.001  -1.672   0.003  -0.002  -0.120  -0.007   0.993  -0.002   0.002
 -0.013  -0.116   0.061   0.003  -0.000   0.269   0.024  -0.000   0.003  -2.420   0.145   0.001   0.330  -0.002   1.524  -0.090
  0.007   0.119  -0.011  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.147  -5.551  -0.002  -0.141   0.002  -0.090   3.646
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.121   0.001  -0.002  -2.089  -0.000   0.076  -0.001   0.002
  0.020   0.084  -0.025  -0.050   0.000  -0.092  -0.194   0.001  -0.007   0.330  -0.141  -0.000  -6.525   0.005  -0.219   0.090
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.022   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.022   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.654  10.194
    2        2.226   6.313   1.654  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.618  10.167
    5        2.230   6.319   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.320   1.618  10.167
    8        2.230   6.320   1.618  10.167
    9        2.239   6.331   1.690  10.260
   10        2.240   6.331   1.690  10.260
   11        2.239   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.169
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.619  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.167
   32        2.229   6.318   1.620  10.167
   33        2.235   6.325   1.633  10.192
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.153
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.067
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.129
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.743 475.651  57.034 724.428



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.747   0.000   0.761
   64        0.000   0.001   0.000   0.002
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.002
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.387  -0.236   3.208
 
    CHARGE:  cpu time    0.1269: real time    0.1282
    FORLOC:  cpu time    0.0329: real time    0.0334
    FORHF :  cpu time  113.7727: real time  117.7359
    FORNL :  cpu time    0.8336: real time    0.8510
    STRESS:  cpu time    2.3838: real time    2.3851
    FORCOR:  cpu time    0.3412: real time    1.8498
    FORHAR:  cpu time    0.0434: real time    0.0453
    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  -21675.48119-21530.06938-14633.32137    -1.85998     0.61699     3.47333
  Hartree  7186.22607  7210.00630 11743.87856    -0.95620     0.32934     1.89600
  E(xc)   -3309.34407 -3309.55854 -3308.25811    -0.00167     0.00071     0.00412
  Local     166.58086    35.61036-11324.24057     2.73304    -0.94064    -5.36224
  n-local -1025.21603 -1019.66358 -1022.49068     0.00988    -0.01421    -0.06402
  augment  2313.44382  2309.64834  2305.17071    -0.00732     0.00473     0.03154
  Kinetic 15846.79481 15812.36403 15745.01238     0.09258     0.00639     0.07260
  Fock    -2678.04801 -2678.74558 -2680.30725     0.01916    -0.02721    -0.05262
  -------------------------------------------------------------------------------------
  Total      -5.80052    -1.16483    -5.31312     0.02949    -0.02390    -0.00128
  in kB      -7.56903    -1.51998    -6.93303     0.03848    -0.03118    -0.00167
  external pressure =       -5.34 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
 -----------------------------------------------------------------------------------------------
   0.626E-01 0.108E+03 -.377E+02   -.641E-01 -.107E+03 0.381E+02   0.288E-02 -.119E+01 -.394E+00   0.351E-03 0.882E-02 0.146E-03
   -.962E-01 -.107E+03 -.377E+02   0.936E-01 0.107E+03 0.381E+02   -.158E-03 0.119E+01 -.396E+00   0.182E-02 -.444E-02 -.682E-03
   0.134E+03 0.193E+00 -.228E+02   -.134E+03 -.189E+00 0.225E+02   0.366E+00 0.752E-02 -.358E+00   0.320E-02 0.205E-02 -.488E-02
   0.233E+02 0.489E+02 0.189E+00   -.234E+02 -.488E+02 -.220E+00   -.108E+00 0.185E+00 0.703E-01   -.175E-02 -.177E-02 -.354E-03
   0.231E+02 -.486E+02 0.300E+00   -.231E+02 0.485E+02 -.315E+00   -.921E-01 -.183E+00 0.756E-01   -.436E-03 0.279E-02 0.500E-03
   -.134E+03 -.258E+00 -.228E+02   0.134E+03 0.255E+00 0.225E+02   -.363E+00 -.827E-02 -.359E+00   -.378E-02 -.110E-02 -.627E-02
   -.230E+02 0.486E+02 0.391E+00   0.231E+02 -.485E+02 -.408E+00   0.101E+00 0.184E+00 0.776E-01   0.448E-03 -.149E-02 0.105E-02
   -.232E+02 -.489E+02 0.202E+00   0.233E+02 0.488E+02 -.231E+00   0.110E+00 -.185E+00 0.703E-01   0.176E-02 0.119E-02 -.151E-02
   0.149E+00 -.202E+03 -.981E+02   -.170E+00 0.202E+03 0.997E+02   0.384E-02 -.899E+00 0.251E+01   -.309E-03 0.230E-02 -.335E-02
   -.689E-01 0.202E+03 -.981E+02   0.911E-01 -.202E+03 0.997E+02   0.132E-03 0.897E+00 0.252E+01   -.132E-02 -.291E-02 0.114E-02
   -.225E+00 0.627E-01 -.127E+02   0.224E+00 -.670E-01 0.134E+02   -.397E-02 -.359E-03 0.269E+00   0.492E-03 0.931E-03 -.129E-01
   0.477E+02 -.462E+02 -.498E+02   -.479E+02 0.460E+02 0.494E+02   -.210E+00 -.883E-01 -.364E+00   -.173E-02 -.264E-03 -.408E-03
   0.485E+02 0.456E+02 -.501E+02   -.487E+02 -.454E+02 0.497E+02   -.720E-01 0.384E-01 -.375E+00   -.483E-03 -.364E-03 -.225E-02
   0.142E+02 0.615E-01 -.177E+02   -.142E+02 -.731E-01 0.176E+02   -.951E-01 0.237E-02 -.124E+00   -.143E-03 0.380E-03 -.743E-04
   -.485E+02 -.456E+02 -.501E+02   0.487E+02 0.454E+02 0.497E+02   0.648E-01 -.363E-01 -.370E+00   0.555E-03 0.258E-03 -.776E-03
   -.479E+02 0.462E+02 -.499E+02   0.481E+02 -.461E+02 0.495E+02   0.199E+00 0.878E-01 -.371E+00   0.192E-02 -.543E-03 -.131E-02
   -.147E+02 -.162E+00 -.177E+02   0.147E+02 0.170E+00 0.176E+02   0.787E-01 -.254E-02 -.126E+00   -.452E-03 -.256E-03 -.164E-02
   0.300E+02 -.503E+02 0.670E+01   -.305E+02 0.498E+02 -.622E+01   -.521E+00 -.378E+00 0.197E+00   0.898E-03 0.647E-03 0.449E-03
   0.297E+02 0.503E+02 0.759E+01   -.302E+02 -.499E+02 -.707E+01   -.477E+00 0.415E+00 0.234E+00   -.155E-02 0.250E-02 -.109E-02
   0.602E+01 0.306E+00 0.109E+02   -.609E+01 -.313E+00 -.109E+02   -.900E-01 0.446E-01 0.164E-01   0.669E-02 0.289E-02 -.269E-02
   0.359E+00 -.199E+02 0.469E+01   -.362E+00 0.197E+02 -.457E+01   -.236E-01 -.205E+00 0.812E-01   -.100E-02 0.196E-02 0.874E-03
   -.145E+00 0.201E+02 0.474E+01   0.149E+00 -.199E+02 -.463E+01   0.254E-01 0.205E+00 0.826E-01   0.105E-02 0.425E-04 0.248E-02
   0.725E+00 -.290E+00 0.744E+01   -.733E+00 0.295E+00 -.738E+01   0.555E-01 -.193E-01 0.974E-01   0.324E-02 0.293E-03 -.295E-02
   -.298E+02 -.504E+02 0.769E+01   0.303E+02 0.499E+02 -.717E+01   0.469E+00 -.416E+00 0.241E+00   0.145E-03 -.151E-02 -.245E-03
   -.299E+02 0.503E+02 0.675E+01   0.303E+02 -.499E+02 -.626E+01   0.528E+00 0.379E+00 0.197E+00   0.373E-02 -.195E-02 0.991E-04
   -.602E+01 -.154E+00 0.110E+02   0.610E+01 0.155E+00 -.110E+02   0.122E+00 -.289E-01 0.256E-01   0.935E-03 -.511E-03 -.428E-03
   0.149E+03 0.116E+00 0.222E+03   -.148E+03 -.100E+00 -.221E+03   0.630E+00 0.103E-01 0.113E+01   -.846E-03 -.142E-02 0.454E-02
   0.381E+02 0.599E+02 0.270E+02   -.381E+02 -.599E+02 -.272E+02   -.565E-01 -.659E-01 -.239E+00   0.172E-02 0.631E-03 0.275E-03
   0.379E+02 -.603E+02 0.272E+02   -.380E+02 0.603E+02 -.274E+02   -.494E-01 0.566E-01 -.241E+00   0.451E-03 0.114E-02 -.227E-02
   -.726E-02 0.607E-01 0.505E+02   0.663E-02 -.575E-01 -.501E+02   -.191E-02 -.153E-02 0.695E+00   -.921E-03 -.118E-02 0.819E-02
   0.226E+00 0.218E+02 0.164E+02   -.233E+00 -.219E+02 -.164E+02   -.512E-02 0.223E-01 0.369E-01   0.806E-04 0.121E-03 0.177E-02
   0.222E+00 -.215E+02 0.163E+02   -.218E+00 0.216E+02 -.163E+02   0.664E-02 -.131E-01 0.369E-01   0.254E-03 -.174E-03 0.173E-02
   -.149E+03 -.133E+00 0.222E+03   0.148E+03 0.116E+00 -.221E+03   -.634E+00 -.497E-02 0.114E+01   0.925E-04 0.968E-03 0.472E-02
   -.381E+02 0.602E+02 0.273E+02   0.381E+02 -.602E+02 -.275E+02   0.482E-01 -.589E-01 -.238E+00   -.969E-03 -.215E-03 0.131E-02
   -.382E+02 -.600E+02 0.270E+02   0.382E+02 0.600E+02 -.272E+02   0.541E-01 0.670E-01 -.243E+00   -.180E-02 -.300E-03 0.180E-02
   -.314E-01 0.470E-01 -.111E+03   0.415E-01 -.515E-01 0.112E+03   -.915E-02 0.256E-02 -.682E+00   0.175E-03 0.588E-04 -.101E-01
   0.404E+00 0.366E+02 0.765E+02   -.454E+00 -.360E+02 -.833E+02   0.427E-01 -.506E+00 0.588E+01   0.129E-02 -.482E-03 -.157E-02
   -.567E+00 -.366E+02 0.765E+02   0.630E+00 0.360E+02 -.832E+02   -.542E-01 0.507E+00 0.588E+01   -.743E-03 -.221E-03 -.199E-02
   0.372E+02 0.458E+00 0.831E+02   -.365E+02 -.518E+00 -.914E+02   -.536E+00 0.519E-01 0.719E+01   -.282E-02 0.432E-03 0.138E-02
   0.392E+01 0.165E+02 0.869E+02   -.315E+01 -.165E+02 -.940E+02   -.667E+00 -.490E-01 0.614E+01   0.465E-03 -.111E-02 -.621E-03
   0.363E+01 -.158E+02 0.868E+02   -.284E+01 0.157E+02 -.938E+02   -.692E+00 0.121E+00 0.611E+01   0.925E-03 -.291E-03 -.210E-04
   -.372E+02 -.532E+00 0.831E+02   0.366E+02 0.599E+00 -.913E+02   0.539E+00 -.565E-01 0.718E+01   0.225E-02 -.109E-02 0.175E-02
   -.376E+01 0.159E+02 0.867E+02   0.298E+01 -.158E+02 -.937E+02   0.686E+00 -.123E+00 0.611E+01   -.115E-02 0.303E-03 -.328E-03
   -.395E+01 -.166E+02 0.870E+02   0.318E+01 0.165E+02 -.940E+02   0.664E+00 0.459E-01 0.614E+01   -.625E-03 0.594E-03 -.635E-04
   0.290E+00 -.311E+03 -.214E+03   -.341E+00 0.328E+03 0.230E+03   0.432E-01 -.155E+02 -.140E+02   0.223E-02 0.188E-02 0.238E-03
   -.227E+00 0.311E+03 -.214E+03   0.268E+00 -.328E+03 0.230E+03   -.346E-01 0.155E+02 -.140E+02   -.206E-02 -.285E-02 -.682E-03
   0.265E-01 -.868E-02 -.120E+03   -.337E-01 0.106E-01 0.127E+03   0.691E-02 0.339E-03 -.665E+01   0.615E-04 -.111E-02 0.138E-02
   0.656E+02 -.205E+02 -.105E+03   -.677E+02 0.194E+02 0.112E+03   0.184E+01 0.962E+00 -.603E+01   0.333E-03 -.127E-02 0.109E-02
   0.659E+02 0.200E+02 -.105E+03   -.681E+02 -.189E+02 0.112E+03   0.186E+01 -.992E+00 -.600E+01   0.133E-02 0.125E-03 0.114E-02
   0.430E+01 0.613E-01 -.995E+02   -.423E+01 -.697E-01 0.106E+03   -.677E-01 0.901E-02 -.598E+01   0.211E-02 -.824E-03 -.306E-04
   -.659E+02 -.200E+02 -.105E+03   0.680E+02 0.189E+02 0.112E+03   -.185E+01 0.994E+00 -.600E+01   -.178E-02 -.777E-03 0.623E-03
   -.656E+02 0.206E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.954E+00 -.601E+01   -.579E-03 0.266E-03 0.105E-02
   -.427E+01 0.135E-01 -.997E+02   0.419E+01 -.140E-01 0.107E+03   0.696E-01 0.188E-03 -.600E+01   -.226E-02 0.305E-03 0.560E-03
   0.242E-01 0.212E-02 0.150E+03   -.255E-01 -.118E-02 -.151E+03   0.243E-03 -.113E-02 0.151E+01   0.574E-03 0.195E-03 0.161E-01
   0.671E-01 0.499E+02 -.744E+02   -.768E-01 -.501E+02 0.815E+02   0.728E-02 0.180E+00 -.620E+01   0.397E-03 -.952E-03 0.812E-03
   0.650E-01 -.499E+02 -.745E+02   -.712E-01 0.501E+02 0.816E+02   0.226E-02 -.177E+00 -.620E+01   0.162E-02 0.832E-03 0.170E-02
   0.402E+02 0.659E-01 -.465E+02   -.393E+02 -.747E-01 0.504E+02   -.724E+00 0.763E-02 -.346E+01   0.176E-02 0.120E-03 0.300E-02
   0.158E+02 0.143E+02 -.936E+02   -.161E+02 -.140E+02 0.101E+03   0.330E+00 -.219E+00 -.654E+01   -.878E-03 0.145E-02 0.399E-03
   0.155E+02 -.141E+02 -.938E+02   -.158E+02 0.139E+02 0.101E+03   0.301E+00 0.231E+00 -.656E+01   -.903E-03 -.251E-02 0.775E-03
   -.402E+02 -.515E-01 -.465E+02   0.394E+02 0.597E-01 0.505E+02   0.722E+00 -.713E-02 -.347E+01   -.278E-02 -.123E-03 0.338E-02
   -.155E+02 0.143E+02 -.938E+02   0.158E+02 -.141E+02 0.101E+03   -.293E+00 -.220E+00 -.656E+01   -.166E-04 0.215E-02 0.367E-03
   -.157E+02 -.143E+02 -.936E+02   0.161E+02 0.141E+02 0.101E+03   -.323E+00 0.217E+00 -.654E+01   -.370E-03 -.187E-02 0.629E-03
   0.265E+03 0.139E+00 0.123E+03   -.283E+03 -.188E+00 -.136E+03   0.155E+02 0.424E-01 0.107E+02   -.478E-03 0.828E-03 0.116E-02
   0.303E+02 0.372E+02 0.103E+03   -.308E+02 -.367E+02 -.110E+03   0.489E+00 -.502E+00 0.673E+01   0.318E-02 0.466E-03 0.142E-02
   0.300E+02 -.377E+02 0.103E+03   -.306E+02 0.372E+02 -.110E+03   0.454E+00 0.466E+00 0.675E+01   0.382E-02 -.700E-03 0.233E-02
   -.116E-01 -.178E-01 0.777E+02   0.151E-01 0.195E-01 -.815E+02   -.201E-02 -.155E-02 0.332E+01   -.731E-03 -.101E-03 0.718E-04
   0.129E+00 0.290E+02 0.101E+03   -.140E+00 -.301E+02 -.108E+03   0.103E-01 0.990E+00 0.633E+01   0.240E-04 -.182E-02 0.177E-02
   -.126E+00 -.290E+02 0.101E+03   0.148E+00 0.301E+02 -.108E+03   -.203E-01 -.994E+00 0.632E+01   -.760E-03 0.156E-02 0.204E-02
   -.265E+03 -.164E+00 0.123E+03   0.283E+03 0.213E+00 -.136E+03   -.155E+02 -.431E-01 0.107E+02   0.751E-03 -.414E-03 0.718E-03
   -.302E+02 0.377E+02 0.103E+03   0.308E+02 -.372E+02 -.110E+03   -.470E+00 -.471E+00 0.674E+01   -.307E-02 0.892E-03 0.837E-03
   -.304E+02 -.372E+02 0.103E+03   0.310E+02 0.367E+02 -.110E+03   -.499E+00 0.502E+00 0.674E+01   -.355E-02 -.681E-03 0.645E-03
   0.304E+02 -.363E+02 0.146E+03   -.300E+02 0.363E+02 -.153E+03   -.379E+00 -.203E-01 0.629E+01   -.104E-03 0.284E-02 -.595E-03
   0.305E+02 0.361E+02 0.145E+03   -.301E+02 -.361E+02 -.152E+03   -.371E+00 -.703E-02 0.622E+01   0.147E-02 -.204E-02 0.159E-03
   0.833E+01 0.225E+00 0.109E+03   -.814E+01 -.245E+00 -.116E+03   -.162E+00 0.194E-01 0.622E+01   -.455E-02 -.472E-03 -.363E-04
   0.997E-01 -.799E+01 0.112E+03   -.107E+00 0.790E+01 -.119E+03   0.747E-02 0.823E-01 0.639E+01   -.175E-02 -.664E-03 0.261E-03
   0.210E-01 0.784E+01 0.112E+03   -.197E-01 -.773E+01 -.119E+03   -.103E-02 -.952E-01 0.639E+01   0.426E-03 0.145E-02 0.673E-03
   0.722E-01 -.246E+00 0.107E+03   -.667E-01 0.268E+00 -.114E+03   -.370E-02 -.194E-01 0.627E+01   -.386E-03 0.501E-03 0.966E-03
   -.306E+02 -.361E+02 0.145E+03   0.302E+02 0.361E+02 -.152E+03   0.364E+00 0.549E-02 0.621E+01   -.165E-02 0.189E-02 0.464E-03
   -.304E+02 0.364E+02 0.146E+03   0.300E+02 -.364E+02 -.153E+03   0.380E+00 0.218E-01 0.629E+01   0.113E-03 -.278E-02 -.819E-03
   -.829E+01 -.170E+00 0.109E+03   0.809E+01 0.185E+00 -.116E+03   0.171E+00 -.136E-01 0.622E+01   0.472E-02 -.491E-04 -.408E-03
   0.221E+02 -.493E+00 -.112E+03   -.222E+02 0.549E+00 0.122E+03   0.886E-01 -.506E-01 -.869E+01   -.194E-03 0.388E-03 0.979E-03
   0.737E+01 0.116E+02 -.838E+02   -.721E+01 -.107E+02 0.902E+02   -.133E+00 -.780E+00 -.565E+01   0.113E-02 0.114E-03 -.151E-02
   0.733E+01 -.128E+02 -.838E+02   -.717E+01 0.120E+02 0.903E+02   -.139E+00 0.651E+00 -.565E+01   0.141E-03 -.122E-02 -.846E-03
   0.236E-01 0.710E-01 -.110E+03   -.250E-01 -.780E-01 0.119E+03   0.164E-02 0.631E-02 -.772E+01   -.571E-03 -.243E-03 0.109E-02
   0.330E+00 0.600E+01 -.929E+02   -.356E+00 -.562E+01 0.999E+02   0.228E-01 -.335E+00 -.610E+01   -.115E-03 0.645E-03 -.130E-02
   0.682E-01 -.556E+01 -.931E+02   -.695E-01 0.513E+01 0.100E+03   0.222E-02 0.380E+00 -.611E+01   -.531E-03 -.185E-03 -.160E-02
   -.221E+02 0.416E+00 -.112E+03   0.222E+02 -.462E+00 0.122E+03   -.866E-01 0.437E-01 -.869E+01   0.613E-04 -.753E-03 0.126E-02
   -.721E+01 0.126E+02 -.839E+02   0.702E+01 -.119E+02 0.904E+02   0.161E+00 -.670E+00 -.566E+01   0.528E-03 0.597E-03 -.124E-02
   -.726E+01 -.118E+02 -.836E+02   0.709E+01 0.109E+02 0.901E+02   0.147E+00 0.760E+00 -.563E+01   -.796E-03 -.267E-03 -.902E-03
   0.435E+02 -.398E+02 -.136E+03   -.448E+02 0.395E+02 0.143E+03   0.117E+01 0.234E+00 -.625E+01   -.600E-03 0.896E-03 -.148E-02
   0.418E+02 0.394E+02 -.137E+03   -.429E+02 -.391E+02 0.144E+03   0.983E+00 -.259E+00 -.636E+01   -.565E-03 -.876E-03 -.161E-02
   0.856E+01 0.423E+00 -.110E+03   -.920E+01 -.456E+00 0.117E+03   0.561E+00 0.288E-01 -.652E+01   0.330E-02 0.545E-03 -.154E-02
   0.150E+01 -.809E+01 -.119E+03   -.167E+01 0.773E+01 0.127E+03   0.146E+00 0.314E+00 -.709E+01   -.337E-03 0.421E-02 -.868E-03
   -.122E+01 0.810E+01 -.119E+03   0.136E+01 -.774E+01 0.127E+03   -.125E+00 -.316E+00 -.710E+01   -.452E-03 -.385E-02 -.107E-02
   0.524E+00 -.425E-01 -.107E+03   -.566E+00 0.410E-01 0.115E+03   0.378E-01 0.122E-02 -.657E+01   -.736E-03 0.471E-04 0.813E-03
   -.417E+02 -.395E+02 -.137E+03   0.428E+02 0.392E+02 0.145E+03   -.970E+00 0.253E+00 -.637E+01   0.727E-03 0.911E-03 -.794E-03
   -.433E+02 0.398E+02 -.136E+03   0.446E+02 -.395E+02 0.143E+03   -.115E+01 -.238E+00 -.626E+01   0.154E-02 -.865E-03 -.644E-03
   -.826E+01 -.395E+00 -.110E+03   0.887E+01 0.425E+00 0.117E+03   -.528E+00 -.255E-01 -.651E+01   -.257E-02 -.458E-03 -.114E-02
   0.629E+00 -.415E+02 0.608E+02   -.706E+00 0.429E+02 -.645E+02   0.675E-01 -.128E+01 0.319E+01   0.219E-03 -.148E-02 -.240E-02
   -.627E+00 0.415E+02 0.608E+02   0.700E+00 -.429E+02 -.644E+02   -.683E-01 0.128E+01 0.318E+01   0.145E-02 0.149E-02 -.288E-02
   -.563E+00 0.731E-01 0.103E+03   0.624E+00 -.806E-01 -.110E+03   -.545E-01 0.692E-02 0.627E+01   -.292E-03 0.112E-03 0.228E-03
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.786E+00 -.646E+00 0.728E+01   -.110E-02 -.149E-02 -.773E-03
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.705E+00 0.658E+00 0.733E+01   -.112E-02 0.141E-02 0.828E-03
   0.782E+01 0.772E-02 0.102E+03   -.800E+01 -.109E-01 -.109E+03   0.160E+00 0.300E-02 0.644E+01   -.153E-02 0.268E-03 -.187E-02
   -.220E+02 -.201E+02 0.106E+03   0.227E+02 0.209E+02 -.115E+03   -.691E+00 -.661E+00 0.733E+01   -.147E-03 -.128E-02 0.267E-03
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.796E+00 0.647E+00 0.730E+01   -.520E-03 0.161E-02 -.576E-03
   -.920E+01 -.905E-01 0.102E+03   0.955E+01 0.962E-01 -.109E+03   -.300E+00 -.566E-02 0.641E+01   -.203E-02 0.129E-03 -.751E-03
 -----------------------------------------------------------------------------------------------
   0.340E-01 0.234E-01 0.144E+02   -.249E-13 0.387E-12 -.639E-12   0.503E-01 -.107E-01 -.250E+01   0.324E-02 0.386E-02 -.262E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00031      5.64095      2.38460         0.003240      0.001569      0.003046
     -0.00006      9.45439      2.38464        -0.006603     -0.002536      0.003101
      3.82525      1.88691      2.35023         0.001327      0.000251      0.010390
      3.77134      5.66608      2.39961         0.002631      0.002538     -0.002056
      3.77146      9.42864      2.40005         0.005644     -0.001175      0.000851
      7.49602      1.88691      2.35032        -0.002500      0.000805      0.009002
      7.55029      5.66625      2.40013        -0.003312      0.004358     -0.002172
      7.55009      9.42918      2.39963        -0.001939     -0.002217     -0.002440
     -0.00301     -0.08077      0.11258         0.001100     -0.002651      0.002534
      0.00245      3.85462      0.11257         0.003177      0.005600      0.002667
      0.00004      7.54775     -0.01492         0.000819     -0.004204      0.007942
      3.75378     -0.01028     -0.01703        -0.002023     -0.002938      0.000543
      3.76348      3.78135     -0.01772        -0.005175      0.002704     -0.000382
      3.77392      7.54698     -0.00423         0.001769     -0.001719     -0.001005
      7.55727     -0.00739     -0.01759        -0.000007     -0.001992      0.001849
      7.56675      3.78405     -0.01741         0.004060      0.003970     -0.001173
      7.54778      7.54833     -0.00365        -0.003099     -0.000759      0.002346
      1.85125     -0.03073      7.20029        -0.001767      0.002055      0.000513
      1.85683      3.80782      7.20292         0.003064     -0.002056     -0.001035
      1.88586      7.54968      7.18062         0.006321      0.001350     -0.009879
      5.65719     -0.01640      7.20511         0.001701     -0.007087      0.001120
      5.66367      3.78950      7.20513         0.000595      0.004326     -0.001188
      5.66329      7.54662      7.18744        -0.000140      0.003349      0.000808
      9.46391     -0.03372      7.20328         0.002120      0.002104     -0.002022
      9.47019      3.80479      7.20033        -0.004125     -0.000609     -0.001301
      9.43825      7.54646      7.18067         0.001650     -0.003943     -0.007903
      1.98009      1.88822      4.86966        -0.003608      0.000576      0.001513
      1.88536      5.66221      4.77550        -0.002530      0.002651      0.002053
      1.88493      9.43357      4.77510         0.000321     -0.004455      0.001771
      5.66058      1.88677      4.84575        -0.003446     -0.000865     -0.005771
      5.66066      5.65979      4.79296        -0.001549      0.004608     -0.006315
      5.66075      9.43539      4.79315        -0.002431     -0.006952     -0.002409
      9.34115      1.88568      4.86972        -0.000151      0.002768      0.003269
      9.43632      5.66178      4.77531         0.002967      0.004124     -0.001706
      9.43588      9.43330      4.77535         0.002027     -0.002277     -0.002306
      0.00019      1.88700      0.13998        -0.000508     -0.001641     -0.000561
     -0.00097      5.71142      0.36774         0.000558      0.000888      0.004296
      0.00134      9.38397      0.36782        -0.000282      0.000317      0.004506
      3.80814      1.88650      0.39367        -0.002767     -0.000546      0.000042
      3.79835      5.66097      0.42426        -0.000628      0.000409     -0.001147
      3.79600      9.43369      0.42384        -0.000154      0.001747     -0.000974
      7.51274      1.88730      0.39366         0.003767      0.001439      0.000542
      7.52559      5.66147      0.42382         0.000351     -0.002266     -0.001189
      7.52313      9.43439      0.42433         0.000674     -0.000993     -0.001527
     -0.00399     -0.07143      1.90637         0.001258     -0.007754     -0.006774
      0.00337      3.84532      1.90615        -0.001626      0.006505     -0.004050
     -0.00015      7.54763      1.95206         0.000512      0.001214     -0.001234
      3.68649      0.01669      1.99496         0.001374      0.000567     -0.001393
      3.68840      3.75650      1.99500         0.000922     -0.000611      0.000443
      3.78097      7.54762      1.98959         0.000857      0.001134     -0.003173
      7.63258      0.01737      1.99511        -0.000248      0.000833      0.000196
      7.63446      3.75711      1.99491        -0.000888     -0.001698     -0.000813
      7.54055      7.54758      1.98952        -0.001491      0.000009     -0.002895
     -0.00007      1.88700      4.65329        -0.000761     -0.000165     -0.000401
      0.00035      5.64856      4.38417        -0.001392     -0.001106     -0.002593
     -0.00029      9.44672      4.38422        -0.002142      0.001525     -0.003382
      3.79878      1.88694      4.37231         0.001804      0.000022      0.001138
      3.78289      5.67360      4.37617         0.003284      0.001384      0.001945
      3.78209      9.42115      4.37600         0.004338     -0.000321      0.000654
      7.52231      1.88676      4.37236         0.000300     -0.000026      0.001136
      7.53934      5.67350      4.37578        -0.002040      0.000558      0.002868
      7.53848      9.42183      4.37606        -0.001489     -0.001412      0.002701
      1.86841      1.88580      2.79272         0.002592      0.001156      0.003064
      1.89443      5.68013      2.81379        -0.005646     -0.000460     -0.003181
      1.89348      9.41683      2.81364        -0.005549     -0.001514     -0.003476
      5.66057      1.88692      2.79694         0.000344     -0.000165     -0.006640
      5.66100      5.61245      2.79991         0.000513     -0.000816      0.004391
      5.66039      9.48281      2.79989        -0.001864      0.000559      0.003459
      9.45278      1.88815      2.79268        -0.003260     -0.001242      0.003435
      9.42798      5.67858      2.81345         0.004357      0.001016     -0.000633
      9.42690      9.41523      2.81372         0.006427      0.000311     -0.001961
      1.93409     -0.00577      5.19086         0.000968     -0.000657      0.000012
      1.93558      3.78037      5.19000         0.000847     -0.000094      0.001569
      1.89425      7.54804      5.20350        -0.000755      0.001874     -0.000906
      5.65929     -0.00203      5.21451        -0.000663      0.002572      0.003016
      5.66160      3.77545      5.21466         0.000088     -0.001314      0.003217
      5.66167      7.54727      5.20462         0.000518      0.000030     -0.001842
      9.38578     -0.00645      5.18997        -0.001683      0.000051      0.001422
      9.38723      3.77971      5.19075        -0.000572     -0.001381      0.001250
      9.42740      7.54741      5.20340         0.000746      0.000063      0.001067
      1.89429      1.88770      6.77252         0.000875     -0.001845     -0.001618
      1.88196      5.66142      6.77452         0.001787     -0.000212     -0.000310
      1.88022      9.43459      6.77452         0.001997      0.003574      0.001514
      5.66044      1.88667      6.78049        -0.000243      0.000067      0.003470
      5.66165      5.65991      6.77863        -0.000516     -0.003578      0.002037
      5.66039      9.43484      6.77849         0.000585      0.003272      0.001700
      9.42679      1.88617      6.77248        -0.001216      0.003419     -0.000402
      9.44115      5.66083      6.77447        -0.001426     -0.002726      0.001369
      9.43939      9.43410      6.77455        -0.002639     -0.001368      0.000378
      1.88545     -0.05387      9.16250         0.003600      0.000338      0.000996
      1.88907      3.82900      9.16204         0.002228     -0.001657      0.000558
      1.90146      7.54685      9.15515        -0.000081      0.001187      0.000925
      5.65877     -0.02426      9.17833        -0.003248      0.001742     -0.002952
      5.66233      3.79798      9.17831         0.001524     -0.001751     -0.002855
      5.66143      7.54731      9.16219         0.000064      0.000082     -0.002139
      9.43205     -0.05484      9.16212        -0.002285      0.000686      0.001136
      9.43558      3.82783      9.16228        -0.002705     -0.001448      0.001242
      9.42045      7.54874      9.15519         0.001172     -0.000460     -0.000739
     -0.00148      0.02565      7.55377         0.001158     -0.002266     -0.001643
      0.00124      3.74833      7.55381        -0.003631      0.001454     -0.004371
      0.00030      7.54772      7.57214        -0.002143      0.000461      0.001476
      3.77145      0.01195      7.60564         0.002071     -0.001602     -0.000181
      3.77516      3.76122      7.60559         0.003379      0.002373      0.000156
      3.77758      7.54773      7.59386        -0.000116      0.000510      0.000286
      7.54589      0.01262      7.60571        -0.002517     -0.002641     -0.000511
      7.54950      3.76160      7.60545        -0.000946      0.001570      0.001336
      7.54500      7.54726      7.59375         0.002158     -0.000453     -0.000743
 -----------------------------------------------------------------------------------
    total drift:                                0.026501     -0.000940     -0.211315


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02050481 eV

  energy  without entropy=    -1173.02050481  energy(sigma->0) =    -1173.02050481
 
 d Force = 0.4096106E-05[ 0.356E-05, 0.463E-05]  d Energy = 0.5095906E-05-0.100E-05
 d Force = 0.6941464E-01[ 0.694E-01, 0.694E-01]  d Ewald  = 0.6941397E-01 0.661E-06


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


    POTLOK:  cpu time    2.7614: real time    2.7633


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




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


    WAVPRE:  cpu time    0.0373: real time    0.0504
    FEWALD:  cpu time    0.0039: real time    0.0040

 real space projection operators:
  total allocation   :      26258.22 KBytes
  max/ min on nodes  :       2195.97       2176.30

    ORTHCH:  cpu time    0.3389: real time    0.3414
     LOOP+:  cpu time  314.1512: real time  322.8164


--------------------------------------- Iteration     46(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3199: real time    0.3207
    SETDIJ:  cpu time    2.4622: real time    2.4657
     EDDAV:  cpu time   58.3263: real time   59.5532
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1201: real time    0.1246
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   61.2309: real time   62.4666

 eigenvalue-minimisations  :  2536
 total energy-change (2. order) : 0.8471390E-03  (-0.4008956E-02)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9572027 magnetization       0.8749311

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.49855057
  -Hartree energ DENC   =    -26140.91011580
  -exchange      EXHF   =      2657.73277669
  -V(xc)+E(xc)   XCENC  =      3212.53940586
  PAW double counting   =    103454.75927589  -102502.68584363
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.77372647
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01965516 eV

  energy without entropy =    -1173.01965516  energy(sigma->0) =    -1173.01965516
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3139: real time    0.3210
    SETDIJ:  cpu time    2.4247: real time    2.4405
     EDDAV:  cpu time   58.4842: real time   59.1790
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1214: real time    0.1218
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time   61.3466: real time   62.0648

 eigenvalue-minimisations  :  2528
 total energy-change (2. order) :-0.8331912E-03  (-0.4088637E-03)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9569935 magnetization       0.8749056

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.49855057
  -Hartree energ DENC   =    -26140.91658151
  -exchange      EXHF   =      2657.73557357
  -V(xc)+E(xc)   XCENC  =      3212.54015840
  PAW double counting   =    103455.29487286  -102503.21974336
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.77334062
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02048835 eV

  energy without entropy =    -1173.02048835  energy(sigma->0) =    -1173.02048835
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3123: real time    0.3197
    SETDIJ:  cpu time    2.4429: real time    2.4617
     EDDAV:  cpu time   59.2277: real time   59.8521
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1249: real time    0.1250
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time   62.1104: real time   62.7611

 eigenvalue-minimisations  :  3000
 total energy-change (2. order) :-0.5774874E-04  (-0.3940978E-04)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566546 magnetization       0.8748656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.49855057
  -Hartree energ DENC   =    -26140.93754381
  -exchange      EXHF   =      2657.73539970
  -V(xc)+E(xc)   XCENC  =      3212.54055420
  PAW double counting   =    103455.84977944  -102503.77150480
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.75580314
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02054610 eV

  energy without entropy =    -1173.02054610  energy(sigma->0) =    -1173.02054610
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     46(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3217
    SETDIJ:  cpu time    2.4343: real time    2.4400
     EDDAV:  cpu time   58.9444: real time   59.6348
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.6996: real time   62.3974

 eigenvalue-minimisations  :  1984
 total energy-change (2. order) : 0.3454043E-05  (-0.2285032E-05)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566546 magnetization       0.8748656

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.49855057
  -Hartree energ DENC   =    -26140.94827381
  -exchange      EXHF   =      2657.73598867
  -V(xc)+E(xc)   XCENC  =      3212.54078376
  PAW double counting   =    103456.22041966  -102504.13818410
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.74984913
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02054264 eV

  energy without entropy =    -1173.02054264  energy(sigma->0) =    -1173.02054264
  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 -72.2323       2 -72.2318       3 -72.4456       4 -72.5276       5 -72.5277
       6 -72.4455       7 -72.5282       8 -72.5281       9 -72.0729      10 -72.0726
      11 -72.2686      12 -72.5181      13 -72.5179      14 -72.5211      15 -72.5183
      16 -72.5183      17 -72.5216      18 -72.4980      19 -72.4971      20 -72.5061
      21 -72.5152      22 -72.5151      23 -72.5023      24 -72.4975      25 -72.4982
      26 -72.5053      27 -72.5497      28 -72.5085      29 -72.5085      30 -72.5514
      31 -72.5178      32 -72.5179      33 -72.5493      34 -72.5088      35 -72.5079
      36 -65.0330      37 -64.1849      38 -64.1842      39 -64.2521      40 -64.2066
      41 -64.2100      42 -64.2529      43 -64.2104      44 -64.2074      45 -63.8961
      46 -63.8967      47 -63.8005      48 -64.2603      49 -64.2604      50 -64.2180
      51 -64.2609      52 -64.2599      53 -64.2203      54 -65.1985      55 -64.1512
      56 -64.1506      57 -64.3528      58 -64.1819      59 -64.1828      60 -64.3521
      61 -64.1830      62 -64.1818      63 -65.0980      64 -64.1937      65 -64.1925
      66 -64.3551      67 -64.1881      68 -64.1881      69 -65.0976      70 -64.1924
      71 -64.1939      72 -64.1810      73 -64.1800      74 -64.1702      75 -64.2021
      76 -64.2007      77 -64.1847      78 -64.1787      79 -64.1814      80 -64.1686
      81 -64.3736      82 -64.2338      83 -64.2372      84 -64.2679      85 -64.2311
      86 -64.2293      87 -64.3742      88 -64.2357      89 -64.2341      90 -64.1691
      91 -64.1613      92 -64.1593      93 -64.1505      94 -64.1506      95 -64.1740
      96 -64.1613      97 -64.1688      98 -64.1595      99 -64.1066     100 -64.1080
     101 -64.1417     102 -64.1781     103 -64.1787     104 -64.1712     105 -64.1790
     106 -64.1787     107 -64.1764
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3968458393

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5226      1.00000
      2     -58.5076      1.00000
      3     -58.5027      1.00000
      4     -58.5017      1.00000
      5     -58.5013      1.00000
      6     -58.4991      1.00000
      7     -58.4936      1.00000
      8     -58.4898      1.00000
      9     -58.4864      1.00000
     10     -58.4835      1.00000
     11     -58.4825      1.00000
     12     -58.4809      1.00000
     13     -58.4784      1.00000
     14     -58.4770      1.00000
     15     -58.4770      1.00000
     16     -58.4762      1.00000
     17     -58.4743      1.00000
     18     -58.4691      1.00000
     19     -58.4684      1.00000
     20     -58.4655      1.00000
     21     -58.4629      1.00000
     22     -58.4595      1.00000
     23     -58.4571      1.00000
     24     -58.4539      1.00000
     25     -58.4521      1.00000
     26     -58.4512      1.00000
     27     -58.4493      1.00000
     28     -58.4490      1.00000
     29     -58.4011      1.00000
     30     -58.4001      1.00000
     31     -58.2526      1.00000
     32     -58.2098      1.00000
     33     -58.2080      1.00000
     34     -58.0570      1.00000
     35     -58.0563      1.00000
     36     -33.3306      1.00000
     37     -33.3244      1.00000
     38     -33.3241      1.00000
     39     -33.3188      1.00000
     40     -33.3129      1.00000
     41     -33.3060      1.00000
     42     -33.2888      1.00000
     43     -33.2885      1.00000
     44     -33.2843      1.00000
     45     -33.2646      1.00000
     46     -33.2602      1.00000
     47     -33.2569      1.00000
     48     -33.2531      1.00000
     49     -33.2414      1.00000
     50     -33.2410      1.00000
     51     -33.2394      1.00000
     52     -33.2328      1.00000
     53     -33.2272      1.00000
     54     -33.2120      1.00000
     55     -33.2100      1.00000
     56     -33.2076      1.00000
     57     -33.1960      1.00000
     58     -33.1922      1.00000
     59     -33.1909      1.00000
     60     -33.1792      1.00000
     61     -33.1783      1.00000
     62     -33.1718      1.00000
     63     -33.1449      1.00000
     64     -33.1412      1.00000
     65     -33.1348      1.00000
     66     -33.1314      1.00000
     67     -33.1307      1.00000
     68     -33.1254      1.00000
     69     -33.1190      1.00000
     70     -33.1178      1.00000
     71     -33.1135      1.00000
     72     -33.1089      1.00000
     73     -33.1078      1.00000
     74     -33.1044      1.00000
     75     -33.1037      1.00000
     76     -33.1030      1.00000
     77     -33.1009      1.00000
     78     -33.0941      1.00000
     79     -33.0920      1.00000
     80     -33.0901      1.00000
     81     -33.0898      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0810      1.00000
     85     -33.0804      1.00000
     86     -33.0721      1.00000
     87     -33.0710      1.00000
     88     -33.0688      1.00000
     89     -33.0527      1.00000
     90     -33.0494      1.00000
     91     -33.0464      1.00000
     92     -33.0433      1.00000
     93     -33.0397      1.00000
     94     -33.0396      1.00000
     95     -33.0362      1.00000
     96     -33.0279      1.00000
     97     -33.0197      1.00000
     98     -33.0186      1.00000
     99     -33.0132      1.00000
    100     -33.0035      1.00000
    101     -33.0007      1.00000
    102     -32.9997      1.00000
    103     -32.9922      1.00000
    104     -32.9864      1.00000
    105     -32.9859      1.00000
    106     -32.9797      1.00000
    107     -32.9764      1.00000
    108     -32.9747      1.00000
    109     -32.9727      1.00000
    110     -32.9715      1.00000
    111     -32.9703      1.00000
    112     -32.9645      1.00000
    113     -32.9604      1.00000
    114     -32.9522      1.00000
    115     -32.9517      1.00000
    116     -32.9516      1.00000
    117     -32.9514      1.00000
    118     -32.9480      1.00000
    119     -32.9375      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9248      1.00000
    123     -32.9198      1.00000
    124     -32.9138      1.00000
    125     -32.9121      1.00000
    126     -32.9035      1.00000
    127     -32.9001      1.00000
    128     -32.8965      1.00000
    129     -32.8924      1.00000
    130     -32.8349      1.00000
    131     -32.8146      1.00000
    132     -32.8025      1.00000
    133     -32.7527      1.00000
    134     -32.7424      1.00000
    135     -32.6922      1.00000
    136     -32.6811      1.00000
    137     -32.6295      1.00000
    138     -32.6280      1.00000
    139     -32.6274      1.00000
    140     -32.6178      1.00000
    141     -17.4108      1.00000
    142     -17.1328      1.00000
    143     -17.0670      1.00000
    144     -17.0126      1.00000
    145     -16.8798      1.00000
    146     -16.8134      1.00000
    147     -16.7550      1.00000
    148     -16.7515      1.00000
    149     -16.6747      1.00000
    150     -16.6188      1.00000
    151     -16.6170      1.00000
    152     -16.5814      1.00000
    153     -16.5522      1.00000
    154     -16.4044      1.00000
    155     -16.3215      1.00000
    156     -16.3206      1.00000
    157     -16.2596      1.00000
    158     -16.2573      1.00000
    159     -16.1060      1.00000
    160     -16.0888      1.00000
    161     -16.0360      1.00000
    162     -16.0142      1.00000
    163     -16.0081      1.00000
    164     -15.9967      1.00000
    165     -15.9867      1.00000
    166     -15.9843      1.00000
    167     -15.9784      1.00000
    168     -15.9653      1.00000
    169     -15.9547      1.00000
    170     -15.9415      1.00000
    171     -15.9276      1.00000
    172     -15.9125      1.00000
    173     -15.9123      1.00000
    174     -15.9041      1.00000
    175     -15.8948      1.00000
    176     -15.8935      1.00000
    177     -15.8864      1.00000
    178     -15.8656      1.00000
    179     -15.8550      1.00000
    180     -15.8369      1.00000
    181     -15.8108      1.00000
    182     -15.7620      1.00000
    183     -15.7547      1.00000
    184     -15.7287      1.00000
    185     -15.6957      1.00000
    186     -15.6939      1.00000
    187     -15.6832      1.00000
    188     -15.6663      1.00000
    189     -15.6403      1.00000
    190     -15.6333      1.00000
    191     -15.6314      1.00000
    192     -15.6051      1.00000
    193     -15.5984      1.00000
    194     -15.5943      1.00000
    195     -15.5702      1.00000
    196     -15.5696      1.00000
    197     -15.5525      1.00000
    198     -15.5508      1.00000
    199     -15.5485      1.00000
    200     -15.5389      1.00000
    201     -15.5269      1.00000
    202     -15.5048      1.00000
    203     -15.4974      1.00000
    204     -15.4936      1.00000
    205     -15.4869      1.00000
    206     -15.4340      1.00000
    207     -15.4125      1.00000
    208     -15.4031      1.00000
    209     -15.3913      1.00000
    210     -15.3825      1.00000
    211     -15.1442      1.00000
    212     -15.0436      1.00000
    213      -3.0785      1.00000
    214      -3.0633      1.00000
    215      -3.0492      1.00000
    216      -3.0365      1.00000
    217      -3.0281      1.00000
    218      -3.0194      1.00000
    219      -2.9967      1.00000
    220      -2.9956      1.00000
    221      -2.9818      1.00000
    222      -2.9682      1.00000
    223      -2.9605      1.00000
    224      -2.9505      1.00000
    225      -2.9437      1.00000
    226      -2.9303      1.00000
    227      -2.9282      1.00000
    228      -2.9212      1.00000
    229      -2.8800      1.00000
    230      -2.8559      1.00000
    231      -2.8398      1.00000
    232      -2.8340      1.00000
    233      -2.7343      1.00000
    234      -2.7127      1.00000
    235      -2.6402      1.00000
    236      -2.6027      1.00000
    237      -2.5367      1.00000
    238      -2.4900      1.00000
    239      -2.4454      1.00000
    240      -2.4050      1.00000
    241      -2.3682      1.00000
    242      -2.3029      1.00000
    243      -2.2631      1.00000
    244      -2.2536      1.00000
    245      -2.2048      1.00000
    246      -2.1001      1.00000
    247      -2.0771      1.00000
    248      -2.0527      1.00000
    249      -2.0340      1.00000
    250      -2.0298      1.00000
    251      -1.9953      1.00000
    252      -1.9685      1.00000
    253      -1.9596      1.00000
    254      -1.9500      1.00000
    255      -1.9453      1.00000
    256      -1.9343      1.00000
    257      -1.9326      1.00000
    258      -1.9225      1.00000
    259      -1.9112      1.00000
    260      -1.9075      1.00000
    261      -1.8917      1.00000
    262      -1.8836      1.00000
    263      -1.8799      1.00000
    264      -1.8738      1.00000
    265      -1.8465      1.00000
    266      -1.8334      1.00000
    267      -1.8108      1.00000
    268      -1.8107      1.00000
    269      -1.8078      1.00000
    270      -1.7564      1.00000
    271      -1.7297      1.00000
    272      -1.6823      1.00000
    273      -1.6611      1.00000
    274      -1.6606      1.00000
    275      -1.6180      1.00000
    276      -1.5259      1.00000
    277      -1.5201      1.00000
    278      -1.4869      1.00000
    279      -1.4822      1.00000
    280      -1.4691      1.00000
    281      -1.4670      1.00000
    282      -1.4264      1.00000
    283      -1.4145      1.00000
    284      -1.3991      1.00000
    285      -1.3630      1.00000
    286      -1.3575      1.00000
    287      -1.3182      1.00000
    288      -1.3137      1.00000
    289      -1.2976      1.00000
    290      -1.2834      1.00000
    291      -1.2810      1.00000
    292      -1.2577      1.00000
    293      -1.2362      1.00000
    294      -1.2200      1.00000
    295      -1.2161      1.00000
    296      -1.2148      1.00000
    297      -1.1945      1.00000
    298      -1.1737      1.00000
    299      -1.1730      1.00000
    300      -1.1539      1.00000
    301      -1.1443      1.00000
    302      -1.1300      1.00000
    303      -1.1283      1.00000
    304      -1.1236      1.00000
    305      -1.1206      1.00000
    306      -1.0952      1.00000
    307      -1.0948      1.00000
    308      -1.0909      1.00000
    309      -1.0876      1.00000
    310      -1.0550      1.00000
    311      -1.0541      1.00000
    312      -1.0460      1.00000
    313      -1.0328      1.00000
    314      -1.0320      1.00000
    315      -1.0063      1.00000
    316      -1.0046      1.00000
    317      -0.9985      1.00000
    318      -0.9624      1.00000
    319      -0.9307      1.00000
    320      -0.8639      1.00000
    321      -0.8378      1.00000
    322      -0.8294      1.00000
    323      -0.8288      1.00000
    324      -0.7400      1.00000
    325      -0.7262      1.00000
    326      -0.7255      1.00000
    327      -0.5163      1.00000
    328      -0.5055      1.00000
    329      -0.4822      1.00000
    330      -0.3894      1.00000
    331      -0.2984      1.00000
    332      -0.2530      1.00000
    333      -0.2479      1.00000
    334      -0.2296      1.00000
    335      -0.1845      1.00000
    336      -0.1734      1.00000
    337      -0.1473      1.00000
    338      -0.1463      1.00000
    339      -0.1326      1.00000
    340      -0.1323      1.00000
    341      -0.1301      1.00000
    342      -0.1248      1.00000
    343      -0.1240      1.00000
    344      -0.1081      1.00000
    345      -0.0999      1.00000
    346      -0.0321      1.00000
    347      -0.0035      1.00000
    348       0.0044      1.00000
    349       0.0441      1.00000
    350       0.1125      1.00000
    351       0.2098      1.00000
    352       0.3086      1.00000
    353       0.3279      1.00000
    354       0.3684      1.00000
    355       0.3752      1.00000
    356       0.3880      1.00000
    357       0.4121      1.00000
    358       0.4160      1.00000
    359       0.4498      1.00000
    360       0.4530      1.00000
    361       0.4537      1.00000
    362       0.4641      1.00000
    363       0.4851      1.00000
    364       0.5115      1.00000
    365       0.5307      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5663      1.00000
    369       0.6047      1.00000
    370       0.6420      1.00000
    371       0.6510      1.00000
    372       0.6823      1.00000
    373       0.6947      1.00000
    374       0.7422      1.00000
    375       0.7486      1.00000
    376       0.7851      1.00000
    377       0.8622      1.00000
    378       0.8649      1.00000
    379       0.9678      1.00000
    380       1.0116      1.00000
    381       1.0690      1.00000
    382       1.0887      1.00000
    383       1.0949      1.00000
    384       1.1083      1.00000
    385       1.1531      1.00000
    386       1.1727      1.00000
    387       1.1771      1.00000
    388       1.2168      1.00000
    389       1.2410      1.00000
    390       1.2524      1.00000
    391       1.2578      1.00000
    392       1.2597      1.00000
    393       1.2684      1.00000
    394       1.2783      1.00000
    395       1.2837      1.00000
    396       1.3045      1.00000
    397       1.3065      1.00000
    398       1.3251      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3733      1.00000
    402       1.3781      1.00000
    403       1.4066      1.00000
    404       1.4176      1.00000
    405       1.4253      1.00000
    406       1.4445      1.00000
    407       1.4544      1.00000
    408       1.4547      1.00000
    409       1.5009      1.00000
    410       1.5240      1.00000
    411       1.5633      1.00000
    412       1.6367      1.00000
    413       1.6547      1.00000
    414       1.6726      1.00000
    415       1.7559      1.00000
    416       1.8393      1.00000
    417       1.8642      1.00000
    418       1.8679      1.00000
    419       1.8931      1.00000
    420       1.9086      1.00000
    421       1.9137      1.00000
    422       1.9445      1.00000
    423       2.0025      1.00000
    424       2.0100      1.00000
    425       2.0269      1.00000
    426       2.0306      1.00000
    427       2.0387      1.00000
    428       2.0473      1.00000
    429       5.9129      0.00000
    430       6.2811      0.00000
    431       6.3518      0.00000
    432       6.7148      0.00000
    433       6.8152      0.00000
    434       6.8415      0.00000
    435       6.8453      0.00000
    436       6.8892      0.00000
    437       6.9074      0.00000
    438       6.9115      0.00000
    439       6.9134      0.00000
    440       6.9259      0.00000
    441       7.0018      0.00000
    442       7.0057      0.00000
    443       7.0299      0.00000
    444       7.0351      0.00000
    445       7.0369      0.00000
    446       7.0478      0.00000
    447       7.0730      0.00000
    448       7.0898      0.00000
    449       7.1112      0.00000
    450       7.1190      0.00000
    451       7.1223      0.00000
    452       7.1299      0.00000
    453       7.1439      0.00000
    454       7.1572      0.00000
    455       7.1919      0.00000
    456       7.2055      0.00000
    457       7.2085      0.00000
    458       7.2163      0.00000
    459       7.2187      0.00000
    460       7.2579      0.00000
    461       7.2621      0.00000
    462       7.2722      0.00000
    463       7.2933      0.00000
    464       7.3200      0.00000
    465       7.3379      0.00000
    466       7.3420      0.00000
    467       7.3499      0.00000
    468       7.3824      0.00000
    469       7.3872      0.00000
    470       7.4301      0.00000
    471       7.4397      0.00000
    472       7.4406      0.00000
    473       7.4569      0.00000
    474       7.4573      0.00000
    475       7.4618      0.00000
    476       7.4659      0.00000
    477       7.4695      0.00000
    478       7.4803      0.00000
    479       7.4925      0.00000
    480       7.4957      0.00000
    481       7.5165      0.00000
    482       7.5283      0.00000
    483       7.5315      0.00000
    484       7.5379      0.00000
    485       7.5465      0.00000
    486       7.5704      0.00000
    487       7.6181      0.00000
    488       7.6268      0.00000
    489       7.6679      0.00000
    490       7.6790      0.00000
    491       7.7137      0.00000
    492       7.7256      0.00000
    493       7.7654      0.00000
    494       7.7659      0.00000
    495       7.7863      0.00000
    496       7.8057      0.00000
    497       7.8380      0.00000
    498       7.8650      0.00000
    499       7.8767      0.00000
    500       7.9042      0.00000
    501       7.9080      0.00000
    502       7.9450      0.00000
    503       7.9660      0.00000
    504       7.9814      0.00000
    505       7.9874      0.00000
    506       8.0394      0.00000
    507       8.0568      0.00000
    508       8.1550      0.00000
    509       8.1825      0.00000
    510       8.1860      0.00000
    511       8.2423      0.00000
    512       8.2566      0.00000
    513       8.3102      0.00000
    514       8.3477      0.00000
    515       8.3560      0.00000
    516       8.3628      0.00000
    517       8.3931      0.00000
    518       8.3954      0.00000
    519       8.4011      0.00000
    520       8.4083      0.00000
    521       8.4181      0.00000
    522       8.4347      0.00000
    523       8.4698      0.00000
    524       8.4891      0.00000
    525       8.4956      0.00000
    526       8.5249      0.00000
    527       8.5402      0.00000
    528       8.6128      0.00000
    529       8.6375      0.00000
    530       8.6405      0.00000
    531       8.6860      0.00000
    532       8.7359      0.00000
    533       8.7701      0.00000
    534       8.7740      0.00000
    535       8.8390      0.00000
    536       8.9147      0.00000
    537       9.0742      0.00000
    538       9.0844      0.00000
    539       9.0998      0.00000
    540       9.1363      0.00000
    541       9.1402      0.00000
    542       9.2092      0.00000
    543       9.2103      0.00000
    544       9.2525      0.00000
    545       9.2562      0.00000
    546       9.5866      0.00000
    547       9.6383      0.00000
    548       9.6862      0.00000
    549       9.7390      0.00000
    550       9.7428      0.00000
    551       9.7606      0.00000
    552       9.7696      0.00000
    553       9.7998      0.00000
    554       9.8225      0.00000
    555       9.8406      0.00000
    556       9.8417      0.00000
    557       9.8554      0.00000
    558       9.8903      0.00000
    559       9.9438      0.00000
    560       9.9884      0.00000
    561       9.9899      0.00000
    562      10.0306      0.00000
    563      10.0360      0.00000
    564      10.0488      0.00000
    565      10.0621      0.00000
    566      10.0818      0.00000
    567      10.1060      0.00000
    568      10.1487      0.00000
 Fermi energy:         2.3968458393

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5507      1.00000
      2     -58.5500      1.00000
      3     -58.5252      1.00000
      4     -58.5085      1.00000
      5     -58.5029      1.00000
      6     -58.5022      1.00000
      7     -58.4951      1.00000
      8     -58.4914      1.00000
      9     -58.4876      1.00000
     10     -58.4850      1.00000
     11     -58.4848      1.00000
     12     -58.4817      1.00000
     13     -58.4794      1.00000
     14     -58.4786      1.00000
     15     -58.4783      1.00000
     16     -58.4779      1.00000
     17     -58.4754      1.00000
     18     -58.4707      1.00000
     19     -58.4701      1.00000
     20     -58.4675      1.00000
     21     -58.4640      1.00000
     22     -58.4617      1.00000
     23     -58.4599      1.00000
     24     -58.4559      1.00000
     25     -58.4543      1.00000
     26     -58.4536      1.00000
     27     -58.4518      1.00000
     28     -58.4511      1.00000
     29     -58.4409      1.00000
     30     -58.4408      1.00000
     31     -58.2540      1.00000
     32     -58.2076      1.00000
     33     -58.2061      1.00000
     34     -58.0882      1.00000
     35     -58.0876      1.00000
     36     -33.3402      1.00000
     37     -33.3322      1.00000
     38     -33.3267      1.00000
     39     -33.3266      1.00000
     40     -33.3181      1.00000
     41     -33.3162      1.00000
     42     -33.3117      1.00000
     43     -33.2930      1.00000
     44     -33.2880      1.00000
     45     -33.2687      1.00000
     46     -33.2668      1.00000
     47     -33.2644      1.00000
     48     -33.2631      1.00000
     49     -33.2487      1.00000
     50     -33.2478      1.00000
     51     -33.2434      1.00000
     52     -33.2399      1.00000
     53     -33.2394      1.00000
     54     -33.2197      1.00000
     55     -33.2194      1.00000
     56     -33.2100      1.00000
     57     -33.2036      1.00000
     58     -33.2009      1.00000
     59     -33.1978      1.00000
     60     -33.1878      1.00000
     61     -33.1823      1.00000
     62     -33.1781      1.00000
     63     -33.1657      1.00000
     64     -33.1459      1.00000
     65     -33.1417      1.00000
     66     -33.1385      1.00000
     67     -33.1375      1.00000
     68     -33.1329      1.00000
     69     -33.1310      1.00000
     70     -33.1262      1.00000
     71     -33.1193      1.00000
     72     -33.1167      1.00000
     73     -33.1119      1.00000
     74     -33.1101      1.00000
     75     -33.1099      1.00000
     76     -33.1088      1.00000
     77     -33.1076      1.00000
     78     -33.1049      1.00000
     79     -33.0976      1.00000
     80     -33.0968      1.00000
     81     -33.0960      1.00000
     82     -33.0936      1.00000
     83     -33.0930      1.00000
     84     -33.0919      1.00000
     85     -33.0879      1.00000
     86     -33.0851      1.00000
     87     -33.0800      1.00000
     88     -33.0784      1.00000
     89     -33.0593      1.00000
     90     -33.0556      1.00000
     91     -33.0531      1.00000
     92     -33.0501      1.00000
     93     -33.0490      1.00000
     94     -33.0419      1.00000
     95     -33.0415      1.00000
     96     -33.0374      1.00000
     97     -33.0359      1.00000
     98     -33.0275      1.00000
     99     -33.0254      1.00000
    100     -33.0194      1.00000
    101     -33.0074      1.00000
    102     -33.0063      1.00000
    103     -32.9967      1.00000
    104     -32.9950      1.00000
    105     -32.9916      1.00000
    106     -32.9915      1.00000
    107     -32.9880      1.00000
    108     -32.9816      1.00000
    109     -32.9808      1.00000
    110     -32.9774      1.00000
    111     -32.9758      1.00000
    112     -32.9702      1.00000
    113     -32.9652      1.00000
    114     -32.9630      1.00000
    115     -32.9593      1.00000
    116     -32.9580      1.00000
    117     -32.9573      1.00000
    118     -32.9570      1.00000
    119     -32.9473      1.00000
    120     -32.9411      1.00000
    121     -32.9365      1.00000
    122     -32.9293      1.00000
    123     -32.9204      1.00000
    124     -32.9166      1.00000
    125     -32.9163      1.00000
    126     -32.9138      1.00000
    127     -32.9064      1.00000
    128     -32.9061      1.00000
    129     -32.9000      1.00000
    130     -32.8351      1.00000
    131     -32.8137      1.00000
    132     -32.8026      1.00000
    133     -32.7643      1.00000
    134     -32.7571      1.00000
    135     -32.7166      1.00000
    136     -32.7015      1.00000
    137     -32.6539      1.00000
    138     -32.6516      1.00000
    139     -32.6437      1.00000
    140     -32.6332      1.00000
    141     -17.2059      1.00000
    142     -16.8386      1.00000
    143     -16.8258      1.00000
    144     -16.8033      1.00000
    145     -16.7480      1.00000
    146     -16.6193      1.00000
    147     -16.5903      1.00000
    148     -16.5858      1.00000
    149     -16.5447      1.00000
    150     -16.5251      1.00000
    151     -16.4536      1.00000
    152     -16.3058      1.00000
    153     -16.3053      1.00000
    154     -16.2470      1.00000
    155     -16.1765      1.00000
    156     -16.0958      1.00000
    157     -16.0072      1.00000
    158     -16.0024      1.00000
    159     -15.9951      1.00000
    160     -15.9768      1.00000
    161     -15.9755      1.00000
    162     -15.9636      1.00000
    163     -15.9598      1.00000
    164     -15.9584      1.00000
    165     -15.9446      1.00000
    166     -15.9293      1.00000
    167     -15.9253      1.00000
    168     -15.9191      1.00000
    169     -15.9060      1.00000
    170     -15.9035      1.00000
    171     -15.8961      1.00000
    172     -15.8891      1.00000
    173     -15.8841      1.00000
    174     -15.8762      1.00000
    175     -15.8639      1.00000
    176     -15.8219      1.00000
    177     -15.8071      1.00000
    178     -15.7454      1.00000
    179     -15.7396      1.00000
    180     -15.7132      1.00000
    181     -15.6947      1.00000
    182     -15.6847      1.00000
    183     -15.6730      1.00000
    184     -15.6598      1.00000
    185     -15.6273      1.00000
    186     -15.6248      1.00000
    187     -15.6044      1.00000
    188     -15.5967      1.00000
    189     -15.5940      1.00000
    190     -15.5780      1.00000
    191     -15.5601      1.00000
    192     -15.5567      1.00000
    193     -15.5514      1.00000
    194     -15.5412      1.00000
    195     -15.5362      1.00000
    196     -15.5234      1.00000
    197     -15.5129      1.00000
    198     -15.4943      1.00000
    199     -15.4909      1.00000
    200     -15.4731      1.00000
    201     -15.4692      1.00000
    202     -15.4226      1.00000
    203     -15.4110      1.00000
    204     -15.3851      1.00000
    205     -15.3755      1.00000
    206     -15.3745      1.00000
    207     -15.0314      1.00000
    208     -15.0156      1.00000
    209     -14.8144      1.00000
    210     -14.6275      1.00000
    211     -14.6123      1.00000
    212     -14.4913      1.00000
    213      -3.0527      1.00000
    214      -3.0442      1.00000
    215      -3.0302      1.00000
    216      -3.0237      1.00000
    217      -3.0223      1.00000
    218      -3.0102      1.00000
    219      -2.9844      1.00000
    220      -2.9769      1.00000
    221      -2.9741      1.00000
    222      -2.9499      1.00000
    223      -2.9486      1.00000
    224      -2.9353      1.00000
    225      -2.9202      1.00000
    226      -2.9140      1.00000
    227      -2.8880      1.00000
    228      -2.8648      1.00000
    229      -2.8359      1.00000
    230      -2.8222      1.00000
    231      -2.8080      1.00000
    232      -2.7111      1.00000
    233      -2.7063      1.00000
    234      -2.5694      1.00000
    235      -2.5498      1.00000
    236      -2.4308      1.00000
    237      -2.3861      1.00000
    238      -2.3847      1.00000
    239      -2.3838      1.00000
    240      -2.3772      1.00000
    241      -2.2846      1.00000
    242      -2.2264      1.00000
    243      -2.2263      1.00000
    244      -2.2214      1.00000
    245      -2.0878      1.00000
    246      -2.0304      1.00000
    247      -1.9881      1.00000
    248      -1.9531      1.00000
    249      -1.9472      1.00000
    250      -1.9467      1.00000
    251      -1.9386      1.00000
    252      -1.9267      1.00000
    253      -1.9240      1.00000
    254      -1.9192      1.00000
    255      -1.9102      1.00000
    256      -1.9062      1.00000
    257      -1.9021      1.00000
    258      -1.8799      1.00000
    259      -1.8796      1.00000
    260      -1.8437      1.00000
    261      -1.8170      1.00000
    262      -1.8154      1.00000
    263      -1.8147      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7578      1.00000
    267      -1.7338      1.00000
    268      -1.6896      1.00000
    269      -1.6587      1.00000
    270      -1.6534      1.00000
    271      -1.6348      1.00000
    272      -1.6316      1.00000
    273      -1.6226      1.00000
    274      -1.5049      1.00000
    275      -1.4550      1.00000
    276      -1.4356      1.00000
    277      -1.4075      1.00000
    278      -1.3781      1.00000
    279      -1.3700      1.00000
    280      -1.3529      1.00000
    281      -1.3330      1.00000
    282      -1.3180      1.00000
    283      -1.2877      1.00000
    284      -1.2867      1.00000
    285      -1.2743      1.00000
    286      -1.2694      1.00000
    287      -1.2556      1.00000
    288      -1.2456      1.00000
    289      -1.2303      1.00000
    290      -1.2224      1.00000
    291      -1.2190      1.00000
    292      -1.2154      1.00000
    293      -1.1928      1.00000
    294      -1.1801      1.00000
    295      -1.1673      1.00000
    296      -1.1456      1.00000
    297      -1.1431      1.00000
    298      -1.1371      1.00000
    299      -1.1216      1.00000
    300      -1.1179      1.00000
    301      -1.0856      1.00000
    302      -1.0799      1.00000
    303      -1.0794      1.00000
    304      -1.0694      1.00000
    305      -1.0427      1.00000
    306      -1.0388      1.00000
    307      -1.0378      1.00000
    308      -1.0280      1.00000
    309      -1.0138      1.00000
    310      -1.0061      1.00000
    311      -0.9954      1.00000
    312      -0.9885      1.00000
    313      -0.9307      1.00000
    314      -0.9126      1.00000
    315      -0.9102      1.00000
    316      -0.8848      1.00000
    317      -0.8651      1.00000
    318      -0.8224      1.00000
    319      -0.8201      1.00000
    320      -0.7621      1.00000
    321      -0.7371      1.00000
    322      -0.6912      1.00000
    323      -0.5872      1.00000
    324      -0.5718      1.00000
    325      -0.5585      1.00000
    326      -0.3491      1.00000
    327      -0.2707      1.00000
    328      -0.2465      1.00000
    329      -0.2400      1.00000
    330      -0.2179      1.00000
    331      -0.2089      1.00000
    332      -0.1816      1.00000
    333      -0.1662      1.00000
    334      -0.1367      1.00000
    335      -0.1295      1.00000
    336      -0.1271      1.00000
    337      -0.1229      1.00000
    338      -0.1217      1.00000
    339      -0.1161      1.00000
    340      -0.0978      1.00000
    341      -0.0355      1.00000
    342      -0.0150      1.00000
    343       0.0188      1.00000
    344       0.0401      1.00000
    345       0.0944      1.00000
    346       0.1593      1.00000
    347       0.2067      1.00000
    348       0.3382      1.00000
    349       0.3799      1.00000
    350       0.3977      1.00000
    351       0.4265      1.00000
    352       0.4467      1.00000
    353       0.4489      1.00000
    354       0.4514      1.00000
    355       0.4521      1.00000
    356       0.4690      1.00000
    357       0.4872      1.00000
    358       0.4918      1.00000
    359       0.5381      1.00000
    360       0.5454      1.00000
    361       0.5560      1.00000
    362       0.5703      1.00000
    363       0.5891      1.00000
    364       0.6195      1.00000
    365       0.6684      1.00000
    366       0.6965      1.00000
    367       0.7151      1.00000
    368       0.7175      1.00000
    369       0.7889      1.00000
    370       0.7944      1.00000
    371       0.7975      1.00000
    372       0.8672      1.00000
    373       0.8720      1.00000
    374       0.9299      1.00000
    375       0.9697      1.00000
    376       1.0774      1.00000
    377       1.0995      1.00000
    378       1.1393      1.00000
    379       1.1679      1.00000
    380       1.1730      1.00000
    381       1.1762      1.00000
    382       1.2008      1.00000
    383       1.2362      1.00000
    384       1.2607      1.00000
    385       1.2620      1.00000
    386       1.2641      1.00000
    387       1.2711      1.00000
    388       1.2830      1.00000
    389       1.2998      1.00000
    390       1.3214      1.00000
    391       1.3236      1.00000
    392       1.3291      1.00000
    393       1.3306      1.00000
    394       1.3592      1.00000
    395       1.3768      1.00000
    396       1.3805      1.00000
    397       1.3903      1.00000
    398       1.4156      1.00000
    399       1.4531      1.00000
    400       1.4724      1.00000
    401       1.4768      1.00000
    402       1.5094      1.00000
    403       1.5464      1.00000
    404       1.5517      1.00000
    405       1.5825      1.00000
    406       1.5976      1.00000
    407       1.6270      1.00000
    408       1.6925      1.00000
    409       1.7015      1.00000
    410       1.7243      1.00000
    411       1.7773      1.00000
    412       1.8531      1.00000
    413       1.8657      1.00000
    414       1.9086      1.00000
    415       1.9124      1.00000
    416       1.9215      1.00000
    417       2.0000      1.00000
    418       2.0052      1.00000
    419       2.0131      1.00000
    420       2.0469      1.00000
    421       2.0940      1.00000
    422       2.0984      1.00000
    423       2.1209      1.00000
    424       2.1462      1.00000
    425       4.6882      0.00000
    426       4.7194      0.00000
    427       4.7578      0.00000
    428       4.7811      0.00000
    429       5.9117      0.00000
    430       6.2694      0.00000
    431       6.3731      0.00000
    432       6.7140      0.00000
    433       6.8096      0.00000
    434       6.8370      0.00000
    435       6.8513      0.00000
    436       6.8853      0.00000
    437       6.9088      0.00000
    438       6.9248      0.00000
    439       6.9257      0.00000
    440       6.9281      0.00000
    441       6.9963      0.00000
    442       7.0217      0.00000
    443       7.0278      0.00000
    444       7.0298      0.00000
    445       7.0422      0.00000
    446       7.0592      0.00000
    447       7.0800      0.00000
    448       7.0902      0.00000
    449       7.1165      0.00000
    450       7.1329      0.00000
    451       7.1340      0.00000
    452       7.1514      0.00000
    453       7.1566      0.00000
    454       7.1575      0.00000
    455       7.1926      0.00000
    456       7.2064      0.00000
    457       7.2171      0.00000
    458       7.2617      0.00000
    459       7.2625      0.00000
    460       7.2644      0.00000
    461       7.2715      0.00000
    462       7.2866      0.00000
    463       7.2879      0.00000
    464       7.3193      0.00000
    465       7.3406      0.00000
    466       7.3454      0.00000
    467       7.3473      0.00000
    468       7.3777      0.00000
    469       7.3918      0.00000
    470       7.4235      0.00000
    471       7.4409      0.00000
    472       7.4490      0.00000
    473       7.4595      0.00000
    474       7.4621      0.00000
    475       7.4663      0.00000
    476       7.4930      0.00000
    477       7.4967      0.00000
    478       7.5026      0.00000
    479       7.5084      0.00000
    480       7.5101      0.00000
    481       7.5146      0.00000
    482       7.5212      0.00000
    483       7.5388      0.00000
    484       7.5641      0.00000
    485       7.5719      0.00000
    486       7.6020      0.00000
    487       7.6610      0.00000
    488       7.6784      0.00000
    489       7.7072      0.00000
    490       7.7340      0.00000
    491       7.7638      0.00000
    492       7.7666      0.00000
    493       7.7682      0.00000
    494       7.7870      0.00000
    495       7.7890      0.00000
    496       7.8663      0.00000
    497       7.8732      0.00000
    498       7.8963      0.00000
    499       7.9045      0.00000
    500       7.9101      0.00000
    501       7.9187      0.00000
    502       7.9474      0.00000
    503       7.9954      0.00000
    504       8.0108      0.00000
    505       8.0503      0.00000
    506       8.0634      0.00000
    507       8.1578      0.00000
    508       8.1915      0.00000
    509       8.2066      0.00000
    510       8.2628      0.00000
    511       8.2633      0.00000
    512       8.3113      0.00000
    513       8.3294      0.00000
    514       8.3532      0.00000
    515       8.3542      0.00000
    516       8.3622      0.00000
    517       8.3972      0.00000
    518       8.4026      0.00000
    519       8.4055      0.00000
    520       8.4184      0.00000
    521       8.4242      0.00000
    522       8.4421      0.00000
    523       8.4716      0.00000
    524       8.4902      0.00000
    525       8.4966      0.00000
    526       8.5351      0.00000
    527       8.6155      0.00000
    528       8.6215      0.00000
    529       8.6645      0.00000
    530       8.6704      0.00000
    531       8.6889      0.00000
    532       8.7461      0.00000
    533       8.7762      0.00000
    534       8.7801      0.00000
    535       8.8473      0.00000
    536       8.9208      0.00000
    537       9.0734      0.00000
    538       9.0882      0.00000
    539       9.1136      0.00000
    540       9.1372      0.00000
    541       9.1405      0.00000
    542       9.2112      0.00000
    543       9.2193      0.00000
    544       9.2565      0.00000
    545       9.2849      0.00000
    546       9.6021      0.00000
    547       9.6380      0.00000
    548       9.7001      0.00000
    549       9.7457      0.00000
    550       9.7608      0.00000
    551       9.7712      0.00000
    552       9.7801      0.00000
    553       9.8126      0.00000
    554       9.8279      0.00000
    555       9.8443      0.00000
    556       9.8450      0.00000
    557       9.8548      0.00000
    558       9.8941      0.00000
    559       9.9606      0.00000
    560       9.9995      0.00000
    561      10.0139      0.00000
    562      10.0388      0.00000
    563      10.0419      0.00000
    564      10.0519      0.00000
    565      10.0670      0.00000
    566      10.0849      0.00000
    567      10.1090      0.00000
    568      10.1515      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
 -4.751 -19.269   0.013   0.011  -0.000  -0.015  -0.011   0.000
-19.269   7.225   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.172   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.003   0.012 -23.234  -0.000  -0.009   7.606   0.000
 -0.000  -0.000  -0.000  -0.000 -23.244   0.000   0.000   7.612
 -0.015   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.606   0.000   0.004   6.362  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.006   0.008   0.027   0.013  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.022  -0.013  -0.000   0.013   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.267   0.014   0.012  -0.000  -0.016  -0.011   0.000
-19.267   7.222   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.014   0.006 -23.171   0.012  -0.000   7.563  -0.009   0.000
  0.012   0.002   0.012 -23.233  -0.000  -0.009   7.605   0.000
 -0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.016   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012  -0.000   0.012   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.015   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.037  -0.002   0.000  -0.002   0.188  -0.195  -0.000  -0.152   0.001  -0.116   0.118
  0.000  -0.003   1.962   0.000  -0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.011
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
  0.000   0.000  -0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.037  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.067   0.001   0.144  -0.001   0.269  -0.039
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.002   0.001  -0.000   0.319  -0.001  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.822  -0.003   0.003   0.192   0.010  -1.672   0.002  -0.002
  0.015   0.188  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.003   3.896  -0.255  -0.002  -0.517   0.002  -2.420   0.146
 -0.007  -0.195   0.014   0.013  -0.000   0.067   0.033  -0.000   0.003  -0.255   8.558   0.002   0.235  -0.002   0.144  -5.552
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.192  -0.002   0.002   3.292   0.002  -0.120   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.144   0.275  -0.001   0.010  -0.517   0.235   0.002   9.912  -0.007   0.328  -0.141
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.002  -0.002  -0.120  -0.007   0.993  -0.001   0.001
 -0.013  -0.116   0.061   0.003  -0.000   0.269   0.024  -0.000   0.002  -2.420   0.144   0.001   0.328  -0.001   1.524  -0.090
  0.007   0.118  -0.011  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.146  -5.552  -0.002  -0.141   0.001  -0.090   3.647
  0.000   0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.120   0.001  -0.002  -2.089  -0.001   0.076  -0.001   0.001
  0.019   0.084  -0.026  -0.050   0.000  -0.091  -0.194   0.000  -0.007   0.328  -0.141  -0.001  -6.524   0.005  -0.217   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.654  10.193
    2        2.226   6.313   1.654  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.319   1.618  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.261
   10        2.240   6.331   1.690  10.261
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.631  10.186
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.744 475.652  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.001
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1170: real time    0.1170
    FORLOC:  cpu time    0.0331: real time    0.0331
    FORHF :  cpu time  115.7904: real time  118.2632
    FORNL :  cpu time    0.8094: real time    0.8126
    STRESS:  cpu time    2.4146: real time    2.5103
    FORCOR:  cpu time    0.3479: real time    0.3516
    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  -21675.35619-21529.37904-14633.28684    -1.71554     0.12616     4.41365
  Hartree  7186.53620  7210.53964 11743.88825    -0.86118     0.04321     2.42415
  E(xc)   -3309.34788 -3309.56231 -3308.26165    -0.00150     0.00020     0.00520
  Local     166.13098    34.43857-11324.26845     2.49336    -0.16478    -6.83478
  n-local -1025.25125 -1019.69281 -1022.51012     0.00709    -0.00520    -0.08336
  augment  2313.43499  2309.62859  2305.16537    -0.00628     0.00148     0.03933
  Kinetic 15846.84685 15812.39235 15745.08255     0.09315     0.00218     0.09203
  Fock    -2678.05152 -2678.73912 -2680.32482     0.01844    -0.02360    -0.06022
  -------------------------------------------------------------------------------------
  Total      -5.81460    -1.13090    -5.27248     0.02754    -0.02034    -0.00399
  in kB      -7.58740    -1.47570    -6.88000     0.03594    -0.02655    -0.00520
  external pressure =       -5.31 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
 -----------------------------------------------------------------------------------------------
   0.131E+00 0.108E+03 -.377E+02   -.132E+00 -.107E+03 0.381E+02   0.837E-03 -.118E+01 -.398E+00   -.347E-02 -.129E-01 -.570E-03
   -.175E+00 -.108E+03 -.377E+02   0.174E+00 0.107E+03 0.381E+02   0.846E-03 0.118E+01 -.398E+00   0.514E-02 0.642E-02 0.170E-02
   0.134E+03 0.228E+00 -.228E+02   -.134E+03 -.222E+00 0.225E+02   0.368E+00 0.877E-02 -.357E+00   -.113E-01 -.248E-02 -.315E-02
   0.233E+02 0.490E+02 0.117E+00   -.234E+02 -.488E+02 -.148E+00   -.107E+00 0.185E+00 0.702E-01   -.251E-02 0.568E-02 0.497E-02
   0.232E+02 -.486E+02 0.314E+00   -.233E+02 0.485E+02 -.330E+00   -.902E-01 -.182E+00 0.759E-01   -.782E-02 -.101E-01 0.305E-03
   -.135E+03 -.275E+00 -.229E+02   0.134E+03 0.275E+00 0.226E+02   -.365E+00 -.739E-02 -.359E+00   0.126E-01 0.512E-03 0.229E-03
   -.231E+02 0.487E+02 0.349E+00   0.232E+02 -.486E+02 -.363E+00   0.100E+00 0.185E+00 0.770E-01   0.414E-02 0.352E-02 0.183E-02
   -.233E+02 -.490E+02 0.336E-01   0.233E+02 0.488E+02 -.631E-01   0.109E+00 -.185E+00 0.690E-01   0.443E-03 -.652E-02 0.759E-02
   0.188E+00 -.202E+03 -.981E+02   -.209E+00 0.202E+03 0.997E+02   0.439E-02 -.899E+00 0.252E+01   0.267E-04 -.245E-02 0.983E-03
   -.988E-01 0.202E+03 -.980E+02   0.119E+00 -.202E+03 0.996E+02   0.406E-03 0.898E+00 0.252E+01   -.194E-03 0.277E-02 -.546E-02
   -.257E+00 0.269E-01 -.126E+02   0.259E+00 -.265E-01 0.133E+02   -.451E-02 -.183E-02 0.272E+00   -.816E-03 0.126E-02 0.123E-01
   0.477E+02 -.463E+02 -.499E+02   -.479E+02 0.461E+02 0.495E+02   -.211E+00 -.917E-01 -.366E+00   0.319E-02 -.118E-02 0.368E-02
   0.484E+02 0.457E+02 -.503E+02   -.486E+02 -.455E+02 0.499E+02   -.744E-01 0.402E-01 -.376E+00   0.387E-02 0.544E-02 0.805E-02
   0.142E+02 0.807E-01 -.178E+02   -.142E+02 -.887E-01 0.177E+02   -.963E-01 0.205E-02 -.123E+00   -.202E-02 -.550E-04 0.244E-02
   -.484E+02 -.456E+02 -.502E+02   0.486E+02 0.455E+02 0.498E+02   0.663E-01 -.368E-01 -.370E+00   -.544E-04 -.418E-02 0.341E-02
   -.478E+02 0.463E+02 -.501E+02   0.480E+02 -.462E+02 0.497E+02   0.205E+00 0.961E-01 -.372E+00   -.668E-02 0.317E-02 0.767E-02
   -.148E+02 -.141E+00 -.177E+02   0.148E+02 0.148E+00 0.176E+02   0.792E-01 -.212E-02 -.124E+00   0.462E-02 0.500E-03 0.305E-02
   0.300E+02 -.503E+02 0.675E+01   -.305E+02 0.499E+02 -.626E+01   -.522E+00 -.378E+00 0.197E+00   -.314E-02 -.603E-02 -.266E-02
   0.298E+02 0.503E+02 0.753E+01   -.302E+02 -.499E+02 -.702E+01   -.477E+00 0.413E+00 0.234E+00   -.469E-02 0.207E-02 0.344E-02
   0.629E+01 0.355E+00 0.106E+02   -.634E+01 -.353E+00 -.106E+02   -.710E-01 0.462E-01 0.923E-02   -.204E-01 -.810E-02 0.137E-01
   0.330E+00 -.200E+02 0.478E+01   -.334E+00 0.199E+02 -.466E+01   -.208E-01 -.208E+00 0.857E-01   -.133E-02 -.107E-02 -.446E-02
   -.118E+00 0.202E+02 0.482E+01   0.125E+00 -.200E+02 -.471E+01   0.234E-01 0.207E+00 0.862E-01   -.351E-02 0.104E-02 -.421E-02
   0.724E+00 -.218E+00 0.740E+01   -.721E+00 0.223E+00 -.734E+01   0.552E-01 -.188E-01 0.981E-01   -.720E-02 -.500E-02 0.240E-02
   -.298E+02 -.504E+02 0.764E+01   0.303E+02 0.499E+02 -.713E+01   0.471E+00 -.414E+00 0.239E+00   0.170E-02 -.166E-02 0.217E-02
   -.299E+02 0.503E+02 0.672E+01   0.304E+02 -.499E+02 -.623E+01   0.528E+00 0.379E+00 0.196E+00   0.320E-02 0.851E-02 0.121E-02
   -.602E+01 -.170E+00 0.108E+02   0.611E+01 0.171E+00 -.108E+02   0.123E+00 -.285E-01 0.231E-01   -.176E-02 0.485E-02 0.853E-02
   0.149E+03 0.857E-01 0.222E+03   -.148E+03 -.757E-01 -.222E+03   0.629E+00 0.574E-02 0.114E+01   0.256E-02 0.369E-02 -.101E-01
   0.380E+02 0.601E+02 0.272E+02   -.381E+02 -.601E+02 -.274E+02   -.573E-01 -.642E-01 -.237E+00   -.166E-02 0.123E-02 -.648E-02
   0.379E+02 -.605E+02 0.273E+02   -.380E+02 0.605E+02 -.275E+02   -.496E-01 0.528E-01 -.239E+00   -.240E-02 -.321E-02 -.439E-05
   -.884E-01 -.167E-01 0.506E+02   0.847E-01 0.162E-01 -.501E+02   -.364E-02 -.414E-02 0.694E+00   0.557E-02 0.393E-02 -.123E-01
   0.213E+00 0.220E+02 0.163E+02   -.219E+00 -.221E+02 -.163E+02   -.559E-02 0.235E-01 0.334E-01   0.352E-03 0.136E-03 0.102E-02
   0.103E+00 -.218E+02 0.163E+02   -.986E-01 0.218E+02 -.164E+02   0.502E-02 -.166E-01 0.345E-01   0.200E-02 0.295E-02 -.292E-02
   -.149E+03 -.172E-03 0.222E+03   0.148E+03 -.117E-01 -.222E+03   -.630E+00 -.932E-03 0.115E+01   0.619E-02 -.554E-02 -.126E-01
   -.380E+02 0.604E+02 0.274E+02   0.380E+02 -.604E+02 -.276E+02   0.499E-01 -.549E-01 -.238E+00   0.139E-02 -.325E-03 -.308E-02
   -.381E+02 -.602E+02 0.271E+02   0.381E+02 0.602E+02 -.273E+02   0.554E-01 0.651E-01 -.242E+00   0.235E-02 -.292E-02 -.431E-02
   -.267E-01 -.579E-01 -.111E+03   0.352E-01 0.583E-01 0.112E+03   -.805E-02 -.213E-02 -.678E+00   0.661E-03 0.305E-02 0.180E-01
   0.388E+00 0.366E+02 0.765E+02   -.433E+00 -.360E+02 -.833E+02   0.422E-01 -.501E+00 0.588E+01   -.232E-02 0.314E-03 -.151E-03
   -.549E+00 -.365E+02 0.765E+02   0.609E+00 0.359E+02 -.833E+02   -.540E-01 0.505E+00 0.588E+01   0.189E-02 -.283E-02 -.315E-03
   0.373E+02 0.442E+00 0.831E+02   -.367E+02 -.504E+00 -.913E+02   -.531E+00 0.548E-01 0.719E+01   0.574E-02 0.750E-03 0.108E-02
   0.389E+01 0.165E+02 0.869E+02   -.312E+01 -.165E+02 -.940E+02   -.668E+00 -.516E-01 0.614E+01   -.127E-02 0.493E-02 0.392E-02
   0.362E+01 -.157E+02 0.867E+02   -.282E+01 0.156E+02 -.937E+02   -.691E+00 0.126E+00 0.612E+01   -.164E-02 -.583E-02 0.295E-02
   -.373E+02 -.573E+00 0.830E+02   0.367E+02 0.642E+00 -.913E+02   0.531E+00 -.614E-01 0.718E+01   -.630E-02 0.155E-02 -.159E-03
   -.374E+01 0.159E+02 0.866E+02   0.295E+01 -.157E+02 -.936E+02   0.688E+00 -.124E+00 0.611E+01   0.217E-02 0.530E-02 0.370E-02
   -.395E+01 -.166E+02 0.870E+02   0.319E+01 0.165E+02 -.941E+02   0.663E+00 0.474E-01 0.615E+01   0.578E-03 -.433E-02 0.335E-02
   0.246E+00 -.311E+03 -.214E+03   -.282E+00 0.328E+03 0.230E+03   0.376E-01 -.155E+02 -.140E+02   -.548E-02 0.129E-02 0.775E-02
   -.169E+00 0.311E+03 -.214E+03   0.194E+00 -.328E+03 0.230E+03   -.280E-01 0.155E+02 -.140E+02   0.632E-02 0.214E-02 0.595E-02
   0.249E-01 -.339E-01 -.120E+03   -.305E-01 0.400E-01 0.127E+03   0.584E-02 -.471E-02 -.663E+01   -.531E-03 -.812E-03 0.378E-02
   0.657E+02 -.206E+02 -.105E+03   -.678E+02 0.195E+02 0.112E+03   0.184E+01 0.952E+00 -.602E+01   -.278E-02 -.880E-03 0.684E-03
   0.659E+02 0.201E+02 -.105E+03   -.680E+02 -.189E+02 0.112E+03   0.185E+01 -.988E+00 -.599E+01   -.512E-02 0.385E-02 -.138E-02
   0.428E+01 0.335E-01 -.996E+02   -.419E+01 -.374E-01 0.106E+03   -.695E-01 0.282E-02 -.599E+01   -.489E-02 0.155E-03 0.353E-02
   -.659E+02 -.201E+02 -.105E+03   0.680E+02 0.190E+02 0.112E+03   -.185E+01 0.985E+00 -.600E+01   0.444E-02 -.175E-02 0.367E-03
   -.656E+02 0.205E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.952E+00 -.601E+01   0.281E-02 0.517E-02 -.265E-03
   -.423E+01 0.180E-01 -.998E+02   0.414E+01 -.171E-01 0.107E+03   0.736E-01 -.180E-03 -.600E+01   0.567E-02 -.662E-03 0.269E-02
   0.609E-01 0.211E-01 0.150E+03   -.674E-01 -.214E-01 -.151E+03   0.500E-02 -.305E-03 0.151E+01   0.197E-03 0.430E-03 -.281E-01
   0.249E-01 0.501E+02 -.744E+02   -.351E-01 -.503E+02 0.815E+02   0.840E-02 0.191E+00 -.620E+01   0.217E-02 0.552E-02 0.102E-02
   0.421E-01 -.501E+02 -.745E+02   -.444E-01 0.503E+02 0.816E+02   -.154E-04 -.187E+00 -.620E+01   0.751E-03 -.609E-02 0.570E-03
   0.404E+02 0.435E-01 -.464E+02   -.396E+02 -.518E-01 0.504E+02   -.709E+00 0.695E-02 -.347E+01   -.957E-02 0.489E-03 -.611E-02
   0.159E+02 0.143E+02 -.935E+02   -.163E+02 -.140E+02 0.101E+03   0.327E+00 -.217E+00 -.654E+01   -.471E-02 -.819E-03 -.457E-02
   0.156E+02 -.141E+02 -.937E+02   -.159E+02 0.139E+02 0.101E+03   0.301E+00 0.232E+00 -.656E+01   -.445E-02 0.174E-02 -.349E-02
   -.403E+02 -.420E-01 -.464E+02   0.395E+02 0.492E-01 0.504E+02   0.716E+00 -.660E-02 -.346E+01   0.686E-02 0.268E-03 -.700E-02
   -.156E+02 0.143E+02 -.937E+02   0.159E+02 -.141E+02 0.101E+03   -.292E+00 -.219E+00 -.656E+01   0.295E-02 -.153E-02 -.545E-02
   -.158E+02 -.144E+02 -.935E+02   0.162E+02 0.141E+02 0.101E+03   -.319E+00 0.216E+00 -.654E+01   0.264E-02 0.146E-02 -.589E-02
   0.265E+03 0.134E+00 0.124E+03   -.283E+03 -.179E+00 -.136E+03   0.155E+02 0.416E-01 0.107E+02   -.262E-02 -.216E-02 -.387E-02
   0.301E+02 0.373E+02 0.103E+03   -.307E+02 -.368E+02 -.110E+03   0.485E+00 -.496E+00 0.673E+01   0.909E-03 0.183E-02 0.165E-02
   0.300E+02 -.378E+02 0.103E+03   -.306E+02 0.372E+02 -.110E+03   0.457E+00 0.464E+00 0.676E+01   -.170E-02 -.274E-03 0.312E-03
   -.415E-01 -.264E-01 0.776E+02   0.455E-01 0.274E-01 -.814E+02   -.400E-02 -.166E-02 0.331E+01   0.564E-03 0.617E-03 0.457E-02
   0.158E+00 0.291E+02 0.101E+03   -.171E+00 -.303E+02 -.108E+03   0.122E-01 0.100E+01 0.633E+01   -.120E-02 0.780E-02 -.889E-02
   -.292E+00 -.291E+02 0.101E+03   0.321E+00 0.303E+02 -.108E+03   -.270E-01 -.100E+01 0.632E+01   0.372E-02 -.729E-02 -.769E-02
   -.265E+03 -.141E+00 0.123E+03   0.283E+03 0.184E+00 -.136E+03   -.155E+02 -.413E-01 0.107E+02   0.316E-02 0.299E-02 -.365E-02
   -.302E+02 0.378E+02 0.103E+03   0.307E+02 -.372E+02 -.110E+03   -.473E+00 -.465E+00 0.675E+01   0.206E-02 0.236E-03 -.146E-02
   -.303E+02 -.373E+02 0.103E+03   0.308E+02 0.368E+02 -.110E+03   -.497E+00 0.497E+00 0.674E+01   -.176E-02 -.211E-02 0.554E-03
   0.304E+02 -.362E+02 0.146E+03   -.299E+02 0.362E+02 -.153E+03   -.381E+00 -.144E-01 0.629E+01   -.216E-02 -.720E-02 -.238E-03
   0.305E+02 0.360E+02 0.145E+03   -.300E+02 -.360E+02 -.152E+03   -.377E+00 -.763E-02 0.622E+01   -.530E-02 0.725E-02 -.319E-02
   0.849E+01 0.268E+00 0.109E+03   -.833E+01 -.289E+00 -.116E+03   -.146E+00 0.213E-01 0.622E+01   0.984E-02 -.239E-02 -.151E-02
   0.935E-01 -.793E+01 0.112E+03   -.109E+00 0.784E+01 -.119E+03   0.966E-02 0.880E-01 0.639E+01   0.373E-02 -.563E-02 -.554E-02
   -.653E-02 0.787E+01 0.112E+03   0.131E-01 -.777E+01 -.120E+03   -.369E-02 -.930E-01 0.639E+01   -.173E-02 0.280E-02 -.715E-02
   0.589E-01 -.162E+00 0.107E+03   -.529E-01 0.179E+00 -.114E+03   -.425E-02 -.134E-01 0.626E+01   -.360E-03 -.203E-02 -.140E-02
   -.306E+02 -.360E+02 0.145E+03   0.301E+02 0.360E+02 -.152E+03   0.370E+00 0.424E-02 0.621E+01   0.692E-02 -.561E-02 -.439E-02
   -.304E+02 0.361E+02 0.146E+03   0.300E+02 -.362E+02 -.153E+03   0.381E+00 0.103E-01 0.630E+01   0.276E-02 0.108E-01 -.135E-02
   -.837E+01 -.200E+00 0.109E+03   0.820E+01 0.219E+00 -.116E+03   0.163E+00 -.181E-01 0.622E+01   -.881E-02 -.291E-06 -.289E-02
   0.221E+02 -.549E+00 -.112E+03   -.222E+02 0.608E+00 0.122E+03   0.849E-01 -.533E-01 -.869E+01   -.283E-02 0.148E-02 -.209E-02
   0.740E+01 0.116E+02 -.838E+02   -.725E+01 -.107E+02 0.903E+02   -.131E+00 -.778E+00 -.566E+01   -.475E-02 0.111E-02 0.287E-02
   0.740E+01 -.129E+02 -.838E+02   -.724E+01 0.121E+02 0.903E+02   -.135E+00 0.641E+00 -.565E+01   -.275E-02 -.354E-02 -.272E-03
   0.238E-01 0.649E-01 -.110E+03   -.277E-01 -.721E-01 0.119E+03   0.310E-02 0.640E-02 -.773E+01   0.768E-03 -.229E-04 -.819E-02
   0.353E+00 0.588E+01 -.928E+02   -.381E+00 -.550E+01 0.998E+02   0.247E-01 -.334E+00 -.609E+01   -.949E-04 0.701E-02 -.232E-02
   0.573E-01 -.549E+01 -.930E+02   -.601E-01 0.507E+01 0.100E+03   0.310E-02 0.375E+00 -.611E+01   -.685E-04 -.737E-02 -.110E-02
   -.221E+02 0.507E+00 -.112E+03   0.221E+02 -.559E+00 0.122E+03   -.833E-01 0.473E-01 -.869E+01   0.386E-02 -.690E-03 -.334E-02
   -.720E+01 0.127E+02 -.839E+02   0.701E+01 -.119E+02 0.904E+02   0.162E+00 -.663E+00 -.566E+01   0.229E-02 0.306E-02 -.250E-03
   -.722E+01 -.119E+02 -.837E+02   0.703E+01 0.110E+02 0.901E+02   0.152E+00 0.759E+00 -.564E+01   0.567E-02 -.104E-02 0.194E-03
   0.435E+02 -.398E+02 -.136E+03   -.449E+02 0.396E+02 0.143E+03   0.118E+01 0.230E+00 -.625E+01   -.411E-02 -.370E-02 0.203E-02
   0.419E+02 0.395E+02 -.137E+03   -.430E+02 -.392E+02 0.144E+03   0.988E+00 -.252E+00 -.636E+01   -.338E-02 0.630E-02 0.266E-02
   0.873E+01 0.406E+00 -.109E+03   -.938E+01 -.432E+00 0.117E+03   0.571E+00 0.263E-01 -.651E+01   -.661E-02 -.337E-02 0.798E-04
   0.143E+01 -.827E+01 -.119E+03   -.160E+01 0.794E+01 0.127E+03   0.146E+00 0.297E+00 -.709E+01   0.328E-02 -.138E-01 0.619E-02
   -.117E+01 0.827E+01 -.119E+03   0.132E+01 -.794E+01 0.127E+03   -.124E+00 -.300E+00 -.710E+01   -.210E-02 0.136E-01 0.609E-02
   0.506E+00 -.273E-01 -.107E+03   -.550E+00 0.262E-01 0.115E+03   0.391E-01 0.156E-02 -.657E+01   0.769E-03 -.511E-03 0.248E-02
   -.417E+02 -.395E+02 -.137E+03   0.428E+02 0.392E+02 0.145E+03   -.973E+00 0.248E+00 -.637E+01   0.303E-02 -.464E-02 0.107E-02
   -.435E+02 0.398E+02 -.136E+03   0.448E+02 -.396E+02 0.143E+03   -.116E+01 -.232E+00 -.626E+01   0.390E-02 0.574E-02 0.117E-02
   -.834E+01 -.401E+00 -.110E+03   0.894E+01 0.432E+00 0.117E+03   -.531E+00 -.280E-01 -.651E+01   0.434E-02 0.494E-03 0.241E-02
   0.685E+00 -.414E+02 0.608E+02   -.762E+00 0.428E+02 -.645E+02   0.672E-01 -.128E+01 0.319E+01   -.577E-03 0.413E-02 0.684E-02
   -.688E+00 0.414E+02 0.607E+02   0.765E+00 -.429E+02 -.643E+02   -.688E-01 0.128E+01 0.318E+01   0.152E-02 -.239E-02 0.105E-01
   -.788E+00 0.639E-01 0.103E+03   0.863E+00 -.680E-01 -.110E+03   -.691E-01 0.511E-02 0.628E+01   0.494E-02 -.150E-02 -.102E-02
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.780E+00 -.645E+00 0.729E+01   -.184E-02 0.177E-02 0.117E-02
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.696E+00 0.659E+00 0.733E+01   -.305E-02 -.145E-02 -.157E-02
   0.767E+01 0.440E-01 0.102E+03   -.784E+01 -.479E-01 -.109E+03   0.145E+00 0.545E-02 0.643E+01   0.102E-02 -.147E-02 0.331E-02
   -.221E+02 -.201E+02 0.106E+03   0.229E+02 0.209E+02 -.115E+03   -.693E+00 -.660E+00 0.733E+01   0.463E-02 0.219E-02 0.645E-04
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.791E+00 0.645E+00 0.730E+01   0.205E-02 -.174E-02 -.205E-03
   -.930E+01 -.888E-01 0.101E+03   0.965E+01 0.953E-01 -.109E+03   -.311E+00 -.618E-02 0.640E+01   0.302E-02 -.159E-03 0.274E-02
 -----------------------------------------------------------------------------------------------
   0.573E-01 0.490E-01 0.144E+02   -.259E-12 0.706E-14 0.158E-11   0.604E-01 -.160E-01 -.248E+01   -.393E-02 -.413E-02 0.244E-03
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00046      5.64144      2.38462        -0.004168     -0.001611     -0.003042
     -0.00026      9.45404      2.38460         0.002321      0.001017     -0.002318
      3.82546      1.88701      2.35037        -0.004365     -0.002165      0.007451
      3.77132      5.66606      2.39942         0.003994      0.002030      0.002553
      3.77164      9.42874      2.40003         0.000903     -0.000998      0.000568
      7.49574      1.88688      2.35035         0.004885      0.003419      0.010573
      7.55022      5.66633      2.40002        -0.001004     -0.001547      0.001721
      7.55016      9.42918      2.39936        -0.005133      0.000583      0.005928
     -0.00301     -0.08083      0.11263         0.000936     -0.002254      0.000114
      0.00249      3.85476      0.11283         0.001983     -0.000289     -0.004183
      0.00009      7.54765     -0.01522         0.000401      0.000717      0.005396
      3.75358     -0.01044     -0.01699         0.002154      0.001910     -0.002031
      3.76324      3.78144     -0.01782         0.002846     -0.004956     -0.000225
      3.77396      7.54691     -0.00426        -0.001917      0.000795      0.000287
      7.55733     -0.00747     -0.01754        -0.002592      0.004819     -0.001920
      7.56708      3.78418     -0.01752        -0.000013      0.002038      0.001770
      7.54767      7.54829     -0.00365         0.001183     -0.001215     -0.001599
      1.85123     -0.03069      7.20038         0.001014      0.003606     -0.001686
      1.85687      3.80796      7.20284         0.002371     -0.006373     -0.000388
      1.88647      7.54992      7.18008         0.004657      0.000295      0.002092
      5.65722     -0.01661      7.20528         0.001260      0.002156      0.000460
      5.66378      3.78971      7.20530        -0.002567     -0.001906     -0.002314
      5.66347      7.54678      7.18740        -0.000597     -0.001775      0.001492
      9.46397     -0.03380      7.20324        -0.000914      0.002273     -0.001939
      9.47019      3.80471      7.20034        -0.003651     -0.000473     -0.001709
      9.43833      7.54626      7.18036         0.003139      0.000117      0.001252
      1.97991      1.88816      4.86985         0.004180     -0.001891      0.004690
      1.88531      5.66232      4.77554         0.000405     -0.005250      0.000870
      1.88493      9.43351      4.77500         0.000522      0.003197     -0.000059
      5.66041      1.88668      4.84599         0.000253      0.000555      0.000174
      5.66062      5.66000      4.79279        -0.000311     -0.006169      0.001075
      5.66069      9.43511      4.79314        -0.000100      0.003635     -0.001135
      9.34109      1.88584      4.87000        -0.004088      0.000826      0.003896
      9.43638      5.66189      4.77530        -0.001511     -0.001725     -0.002745
      9.43590      9.43322      4.77530        -0.000844      0.004333      0.000993
      0.00017      1.88690      0.13934        -0.000447      0.001061     -0.002662
     -0.00083      5.71146      0.36779         0.000805      0.004114      0.002617
      0.00124      9.38396      0.36788        -0.001099     -0.005434      0.001914
      3.80770      1.88649      0.39375        -0.003329      0.001236      0.000593
      3.79837      5.66088      0.42412        -0.000636      0.001483     -0.000039
      3.79608      9.43375      0.42379         0.000160     -0.000351     -0.000401
      7.51318      1.88727      0.39378         0.003472      0.000429     -0.000334
      7.52552      5.66137      0.42372         0.000200      0.000220     -0.000015
      7.52312      9.43440      0.42421        -0.000008     -0.001973     -0.000382
     -0.00373     -0.07167      1.90607         0.001275     -0.005520     -0.002167
      0.00309      3.84548      1.90601        -0.001391      0.007316     -0.000486
     -0.00013      7.54766      1.95185         0.000248     -0.000127      0.001325
      3.68654      0.01666      1.99498         0.001580     -0.000550     -0.000415
      3.68854      3.75649      1.99508         0.000684      0.002344      0.000413
      3.78120      7.54761      1.98942         0.001020     -0.000477     -0.002752
      7.63244      0.01733      1.99515        -0.000706     -0.003100     -0.000265
      7.63441      3.75703      1.99494        -0.001091      0.002018     -0.000574
      7.54029      7.54760      1.98938        -0.001569      0.000046     -0.002460
     -0.00012      1.88701      4.65430        -0.000783     -0.000285      0.001571
      0.00029      5.64835      4.38402         0.001261     -0.000390     -0.000775
     -0.00032      9.44693      4.38409        -0.001838      0.000584     -0.002007
      3.79903      1.88695      4.37250        -0.002790      0.000059     -0.000691
      3.78299      5.67383      4.37625        -0.003311      0.002173     -0.000424
      3.78220      9.42086      4.37608        -0.000504     -0.000770      0.000271
      7.52207      1.88675      4.37258         0.001213     -0.000071     -0.000794
      7.53929      5.67376      4.37593         0.001789      0.001069      0.000408
      7.53842      9.42157      4.37617         0.002003     -0.001937     -0.001080
      1.86842      1.88591      2.79301         0.002800      0.001365      0.003141
      1.89437      5.68013      2.81370        -0.003034      0.000288     -0.002476
      1.89350      9.41669      2.81358        -0.004398     -0.002407     -0.001735
      5.66054      1.88691      2.79675        -0.000220     -0.000373     -0.005305
      5.66102      5.61221      2.80024        -0.000541     -0.000098     -0.000223
      5.66029      9.48300      2.80020         0.001924      0.000025     -0.000409
      9.45271      1.88804      2.79298        -0.004015     -0.001557      0.004426
      9.42796      5.67871      2.81346         0.002740      0.002598     -0.000587
      9.42700      9.41520      2.81367         0.001648     -0.000563     -0.003004
      1.93412     -0.00561      5.19079         0.000971     -0.004950     -0.000037
      1.93578      3.78020      5.19001         0.000193      0.006128      0.001458
      1.89368      7.54812      5.20340        -0.000167      0.001255     -0.003031
      5.65911     -0.00202      5.21470        -0.000460      0.000288      0.001189
      5.66166      3.77552      5.21491        -0.000006     -0.000370      0.001124
      5.66167      7.54731      5.20461         0.000291      0.000158     -0.000333
      9.38552     -0.00631      5.19002        -0.001220     -0.005285      0.002772
      9.38718      3.77945      5.19071        -0.000634      0.005104      0.001388
      9.42794      7.54740      5.20341         0.000763     -0.001480     -0.002475
      1.89436      1.88768      6.77268         0.000273     -0.000893     -0.000730
      1.88212      5.66155      6.77438         0.002299      0.000509     -0.002344
      1.88029      9.43469      6.77447         0.002475      0.001294     -0.000649
      5.66040      1.88669      6.78090         0.000244      0.000156      0.000158
      5.66163      5.65980      6.77869        -0.000638      0.005146      0.002080
      5.66038      9.43503      6.77851         0.000416     -0.005106      0.002180
      9.42667      1.88620      6.77270        -0.000973      0.001735      0.001318
      9.44110      5.66074      6.77444        -0.001771     -0.002390     -0.001268
      9.43918      9.43394      6.77450        -0.003064      0.000681     -0.001356
      1.88547     -0.05383      9.16249         0.001360     -0.000191      0.000091
      1.88902      3.82888      9.16201         0.001063     -0.000905      0.000287
      1.90170      7.54696      9.15509        -0.001499      0.001534     -0.001562
      5.65860     -0.02373      9.17819        -0.000034     -0.000011      0.000905
      5.66243      3.79748      9.17819         0.000187     -0.000431      0.000274
      5.66137      7.54732      9.16216         0.001428      0.000127     -0.003524
      9.43204     -0.05476      9.16217        -0.002710      0.000131     -0.000475
      9.43563      3.82773      9.16230        -0.000796     -0.000734      0.000843
      9.42028      7.54867      9.15511         0.002284     -0.001336     -0.000307
     -0.00144      0.02531      7.55350        -0.000693     -0.002299     -0.001881
      0.00120      3.74863      7.55345        -0.001507      0.001626     -0.003911
      0.00026      7.54775      7.57215         0.001116      0.000121     -0.000158
      3.77146      0.01169      7.60562        -0.001598     -0.002084      0.000165
      3.77522      3.76148      7.60568        -0.001591      0.003347      0.000204
      3.77759      7.54777      7.59374         0.001077      0.000808     -0.002439
      7.54576      0.01235      7.60576         0.001882     -0.003010      0.000430
      7.54952      3.76187      7.60548         0.002883      0.001798      0.000920
      7.54501      7.54725      7.59366        -0.000589     -0.000637     -0.001580
 -----------------------------------------------------------------------------------
    total drift:                                0.035918      0.002344     -0.191204


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02054264 eV

  energy  without entropy=    -1173.02054264  energy(sigma->0) =    -1173.02054264
 
 d Force = 0.4469898E-04[ 0.771E-05, 0.817E-04]  d Energy = 0.3783668E-04 0.686E-05
 d Force =-0.8500021E+00[-0.851E+00,-0.849E+00]  d Ewald  =-0.8499982E+00-0.389E-05


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


    POTLOK:  cpu time    2.7646: real time    2.7778


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000038  1 .order   -0.000045   -0.000082   -0.000008
  (g-gl).g = 0.428E-04      g.g   = 0.441E-04  gl.gl    = 0.551E-04
 g(Force)  = 0.441E-04   g(Stress)= 0.000E+00 ortho     =-0.852E-05
 gamma     =   0.77541
 trial     =   2.17796
 opt step  =   2.40482  (harmonic =   2.40482) maximal distance =0.00111663
 next E    = -1173.020550   (d E  =  -0.00005)


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


    WAVPRE:  cpu time    0.0371: real time    0.1189
    FEWALD:  cpu time    0.0026: real time    0.0031

 real space projection operators:
  total allocation   :      26257.94 KBytes
  max/ min on nodes  :       2196.03       2176.30

    ORTHCH:  cpu time    0.3375: real time    0.3440
     LOOP+:  cpu time  371.5558: real time  377.5520


--------------------------------------- Iteration     47(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3201: real time    0.3704
    SETDIJ:  cpu time    2.4140: real time    2.4534
     EDDAV:  cpu time   58.7849: real time   59.5047
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1204: real time    0.1204
    MIXING:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time   61.6417: real time   62.4512

 eigenvalue-minimisations  :  2512
 total energy-change (2. order) : 0.1289227E-04  (-0.4078831E-04)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566708 magnetization       0.8748702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.40993178
  -Hartree energ DENC   =    -26141.03574482
  -exchange      EXHF   =      2657.73625852
  -V(xc)+E(xc)   XCENC  =      3212.54119312
  PAW double counting   =    103456.43040920  -102504.34609856
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.75374175
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02053321 eV

  energy without entropy =    -1173.02053321  energy(sigma->0) =    -1173.02053321
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     47(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3182: real time    0.3189
    SETDIJ:  cpu time    2.4554: real time    2.4627
     EDDAV:  cpu time   57.4365: real time   58.0651
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.2109: real time   60.8474

 eigenvalue-minimisations  :  2232
 total energy-change (2. order) :-0.7626266E-05  (-0.3694837E-05)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566708 magnetization       0.8748702

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.40993178
  -Hartree energ DENC   =    -26141.03834655
  -exchange      EXHF   =      2657.73640896
  -V(xc)+E(xc)   XCENC  =      3212.54134360
  PAW double counting   =    103456.60221652  -102504.51640174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.75295271
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02054083 eV

  energy without entropy =    -1173.02054083  energy(sigma->0) =    -1173.02054083
  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 -72.2327       2 -72.2320       3 -72.4454       4 -72.5279       5 -72.5278
       6 -72.4453       7 -72.5284       8 -72.5284       9 -72.0729      10 -72.0727
      11 -72.2688      12 -72.5179      13 -72.5178      14 -72.5213      15 -72.5182
      16 -72.5182      17 -72.5218      18 -72.4979      19 -72.4971      20 -72.5063
      21 -72.5148      22 -72.5147      23 -72.5024      24 -72.4973      25 -72.4981
      26 -72.5054      27 -72.5496      28 -72.5089      29 -72.5087      30 -72.5510
      31 -72.5177      32 -72.5179      33 -72.5491      34 -72.5090      35 -72.5080
      36 -65.0330      37 -64.1852      38 -64.1844      39 -64.2519      40 -64.2067
      41 -64.2102      42 -64.2527      43 -64.2105      44 -64.2074      45 -63.8958
      46 -63.8965      47 -63.8010      48 -64.2603      49 -64.2603      50 -64.2181
      51 -64.2609      52 -64.2598      53 -64.2204      54 -65.1986      55 -64.1513
      56 -64.1507      57 -64.3527      58 -64.1819      59 -64.1829      60 -64.3519
      61 -64.1829      62 -64.1816      63 -65.0977      64 -64.1937      65 -64.1925
      66 -64.3552      67 -64.1883      68 -64.1882      69 -65.0973      70 -64.1924
      71 -64.1940      72 -64.1809      73 -64.1799      74 -64.1705      75 -64.2019
      76 -64.2004      77 -64.1849      78 -64.1785      79 -64.1814      80 -64.1689
      81 -64.3736      82 -64.2338      83 -64.2372      84 -64.2676      85 -64.2309
      86 -64.2294      87 -64.3743      88 -64.2358      89 -64.2341      90 -64.1692
      91 -64.1613      92 -64.1592      93 -64.1504      94 -64.1504      95 -64.1741
      96 -64.1612      97 -64.1689      98 -64.1595      99 -64.1065     100 -64.1077
     101 -64.1415     102 -64.1781     103 -64.1787     104 -64.1715     105 -64.1788
     106 -64.1788     107 -64.1765
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3968195124

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5222      1.00000
      2     -58.5077      1.00000
      3     -58.5027      1.00000
      4     -58.5017      1.00000
      5     -58.5011      1.00000
      6     -58.4991      1.00000
      7     -58.4937      1.00000
      8     -58.4897      1.00000
      9     -58.4863      1.00000
     10     -58.4835      1.00000
     11     -58.4824      1.00000
     12     -58.4810      1.00000
     13     -58.4783      1.00000
     14     -58.4771      1.00000
     15     -58.4769      1.00000
     16     -58.4764      1.00000
     17     -58.4744      1.00000
     18     -58.4692      1.00000
     19     -58.4685      1.00000
     20     -58.4653      1.00000
     21     -58.4627      1.00000
     22     -58.4595      1.00000
     23     -58.4571      1.00000
     24     -58.4539      1.00000
     25     -58.4521      1.00000
     26     -58.4512      1.00000
     27     -58.4493      1.00000
     28     -58.4490      1.00000
     29     -58.4010      1.00000
     30     -58.3999      1.00000
     31     -58.2528      1.00000
     32     -58.2102      1.00000
     33     -58.2084      1.00000
     34     -58.0571      1.00000
     35     -58.0564      1.00000
     36     -33.3304      1.00000
     37     -33.3243      1.00000
     38     -33.3241      1.00000
     39     -33.3189      1.00000
     40     -33.3129      1.00000
     41     -33.3059      1.00000
     42     -33.2888      1.00000
     43     -33.2885      1.00000
     44     -33.2843      1.00000
     45     -33.2645      1.00000
     46     -33.2601      1.00000
     47     -33.2569      1.00000
     48     -33.2531      1.00000
     49     -33.2414      1.00000
     50     -33.2410      1.00000
     51     -33.2395      1.00000
     52     -33.2328      1.00000
     53     -33.2271      1.00000
     54     -33.2120      1.00000
     55     -33.2100      1.00000
     56     -33.2077      1.00000
     57     -33.1960      1.00000
     58     -33.1921      1.00000
     59     -33.1909      1.00000
     60     -33.1790      1.00000
     61     -33.1783      1.00000
     62     -33.1717      1.00000
     63     -33.1449      1.00000
     64     -33.1411      1.00000
     65     -33.1349      1.00000
     66     -33.1314      1.00000
     67     -33.1307      1.00000
     68     -33.1253      1.00000
     69     -33.1189      1.00000
     70     -33.1177      1.00000
     71     -33.1135      1.00000
     72     -33.1089      1.00000
     73     -33.1078      1.00000
     74     -33.1044      1.00000
     75     -33.1037      1.00000
     76     -33.1031      1.00000
     77     -33.1008      1.00000
     78     -33.0942      1.00000
     79     -33.0922      1.00000
     80     -33.0902      1.00000
     81     -33.0898      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0809      1.00000
     85     -33.0803      1.00000
     86     -33.0721      1.00000
     87     -33.0710      1.00000
     88     -33.0686      1.00000
     89     -33.0528      1.00000
     90     -33.0493      1.00000
     91     -33.0465      1.00000
     92     -33.0432      1.00000
     93     -33.0399      1.00000
     94     -33.0396      1.00000
     95     -33.0364      1.00000
     96     -33.0280      1.00000
     97     -33.0196      1.00000
     98     -33.0184      1.00000
     99     -33.0131      1.00000
    100     -33.0033      1.00000
    101     -33.0008      1.00000
    102     -32.9997      1.00000
    103     -32.9922      1.00000
    104     -32.9863      1.00000
    105     -32.9858      1.00000
    106     -32.9796      1.00000
    107     -32.9765      1.00000
    108     -32.9748      1.00000
    109     -32.9727      1.00000
    110     -32.9715      1.00000
    111     -32.9705      1.00000
    112     -32.9646      1.00000
    113     -32.9603      1.00000
    114     -32.9521      1.00000
    115     -32.9517      1.00000
    116     -32.9516      1.00000
    117     -32.9513      1.00000
    118     -32.9478      1.00000
    119     -32.9375      1.00000
    120     -32.9356      1.00000
    121     -32.9331      1.00000
    122     -32.9249      1.00000
    123     -32.9201      1.00000
    124     -32.9140      1.00000
    125     -32.9120      1.00000
    126     -32.9034      1.00000
    127     -32.9001      1.00000
    128     -32.8963      1.00000
    129     -32.8922      1.00000
    130     -32.8352      1.00000
    131     -32.8149      1.00000
    132     -32.8028      1.00000
    133     -32.7530      1.00000
    134     -32.7426      1.00000
    135     -32.6924      1.00000
    136     -32.6812      1.00000
    137     -32.6295      1.00000
    138     -32.6282      1.00000
    139     -32.6274      1.00000
    140     -32.6180      1.00000
    141     -17.4107      1.00000
    142     -17.1328      1.00000
    143     -17.0668      1.00000
    144     -17.0126      1.00000
    145     -16.8798      1.00000
    146     -16.8134      1.00000
    147     -16.7548      1.00000
    148     -16.7515      1.00000
    149     -16.6747      1.00000
    150     -16.6188      1.00000
    151     -16.6170      1.00000
    152     -16.5815      1.00000
    153     -16.5522      1.00000
    154     -16.4043      1.00000
    155     -16.3215      1.00000
    156     -16.3207      1.00000
    157     -16.2596      1.00000
    158     -16.2573      1.00000
    159     -16.1060      1.00000
    160     -16.0888      1.00000
    161     -16.0361      1.00000
    162     -16.0142      1.00000
    163     -16.0080      1.00000
    164     -15.9966      1.00000
    165     -15.9867      1.00000
    166     -15.9842      1.00000
    167     -15.9784      1.00000
    168     -15.9653      1.00000
    169     -15.9546      1.00000
    170     -15.9415      1.00000
    171     -15.9276      1.00000
    172     -15.9124      1.00000
    173     -15.9123      1.00000
    174     -15.9041      1.00000
    175     -15.8947      1.00000
    176     -15.8936      1.00000
    177     -15.8865      1.00000
    178     -15.8657      1.00000
    179     -15.8550      1.00000
    180     -15.8369      1.00000
    181     -15.8107      1.00000
    182     -15.7620      1.00000
    183     -15.7546      1.00000
    184     -15.7287      1.00000
    185     -15.6957      1.00000
    186     -15.6939      1.00000
    187     -15.6832      1.00000
    188     -15.6664      1.00000
    189     -15.6403      1.00000
    190     -15.6333      1.00000
    191     -15.6314      1.00000
    192     -15.6051      1.00000
    193     -15.5983      1.00000
    194     -15.5942      1.00000
    195     -15.5702      1.00000
    196     -15.5698      1.00000
    197     -15.5525      1.00000
    198     -15.5509      1.00000
    199     -15.5485      1.00000
    200     -15.5390      1.00000
    201     -15.5269      1.00000
    202     -15.5049      1.00000
    203     -15.4974      1.00000
    204     -15.4936      1.00000
    205     -15.4869      1.00000
    206     -15.4340      1.00000
    207     -15.4126      1.00000
    208     -15.4030      1.00000
    209     -15.3913      1.00000
    210     -15.3826      1.00000
    211     -15.1442      1.00000
    212     -15.0437      1.00000
    213      -3.0785      1.00000
    214      -3.0634      1.00000
    215      -3.0492      1.00000
    216      -3.0364      1.00000
    217      -3.0280      1.00000
    218      -3.0193      1.00000
    219      -2.9967      1.00000
    220      -2.9957      1.00000
    221      -2.9819      1.00000
    222      -2.9682      1.00000
    223      -2.9605      1.00000
    224      -2.9505      1.00000
    225      -2.9437      1.00000
    226      -2.9303      1.00000
    227      -2.9282      1.00000
    228      -2.9212      1.00000
    229      -2.8800      1.00000
    230      -2.8559      1.00000
    231      -2.8398      1.00000
    232      -2.8340      1.00000
    233      -2.7343      1.00000
    234      -2.7127      1.00000
    235      -2.6403      1.00000
    236      -2.6028      1.00000
    237      -2.5366      1.00000
    238      -2.4899      1.00000
    239      -2.4454      1.00000
    240      -2.4050      1.00000
    241      -2.3681      1.00000
    242      -2.3029      1.00000
    243      -2.2630      1.00000
    244      -2.2537      1.00000
    245      -2.2047      1.00000
    246      -2.1002      1.00000
    247      -2.0771      1.00000
    248      -2.0527      1.00000
    249      -2.0340      1.00000
    250      -2.0298      1.00000
    251      -1.9953      1.00000
    252      -1.9685      1.00000
    253      -1.9596      1.00000
    254      -1.9499      1.00000
    255      -1.9453      1.00000
    256      -1.9343      1.00000
    257      -1.9325      1.00000
    258      -1.9225      1.00000
    259      -1.9113      1.00000
    260      -1.9076      1.00000
    261      -1.8917      1.00000
    262      -1.8837      1.00000
    263      -1.8800      1.00000
    264      -1.8738      1.00000
    265      -1.8465      1.00000
    266      -1.8334      1.00000
    267      -1.8108      1.00000
    268      -1.8107      1.00000
    269      -1.8079      1.00000
    270      -1.7563      1.00000
    271      -1.7297      1.00000
    272      -1.6823      1.00000
    273      -1.6611      1.00000
    274      -1.6606      1.00000
    275      -1.6180      1.00000
    276      -1.5259      1.00000
    277      -1.5202      1.00000
    278      -1.4870      1.00000
    279      -1.4822      1.00000
    280      -1.4690      1.00000
    281      -1.4670      1.00000
    282      -1.4264      1.00000
    283      -1.4144      1.00000
    284      -1.3991      1.00000
    285      -1.3630      1.00000
    286      -1.3575      1.00000
    287      -1.3182      1.00000
    288      -1.3138      1.00000
    289      -1.2975      1.00000
    290      -1.2834      1.00000
    291      -1.2809      1.00000
    292      -1.2578      1.00000
    293      -1.2360      1.00000
    294      -1.2200      1.00000
    295      -1.2161      1.00000
    296      -1.2148      1.00000
    297      -1.1946      1.00000
    298      -1.1736      1.00000
    299      -1.1730      1.00000
    300      -1.1539      1.00000
    301      -1.1444      1.00000
    302      -1.1300      1.00000
    303      -1.1284      1.00000
    304      -1.1236      1.00000
    305      -1.1206      1.00000
    306      -1.0952      1.00000
    307      -1.0948      1.00000
    308      -1.0909      1.00000
    309      -1.0876      1.00000
    310      -1.0550      1.00000
    311      -1.0541      1.00000
    312      -1.0461      1.00000
    313      -1.0328      1.00000
    314      -1.0320      1.00000
    315      -1.0063      1.00000
    316      -1.0046      1.00000
    317      -0.9985      1.00000
    318      -0.9625      1.00000
    319      -0.9308      1.00000
    320      -0.8639      1.00000
    321      -0.8378      1.00000
    322      -0.8294      1.00000
    323      -0.8289      1.00000
    324      -0.7400      1.00000
    325      -0.7262      1.00000
    326      -0.7255      1.00000
    327      -0.5163      1.00000
    328      -0.5055      1.00000
    329      -0.4820      1.00000
    330      -0.3894      1.00000
    331      -0.2984      1.00000
    332      -0.2530      1.00000
    333      -0.2479      1.00000
    334      -0.2296      1.00000
    335      -0.1845      1.00000
    336      -0.1733      1.00000
    337      -0.1473      1.00000
    338      -0.1462      1.00000
    339      -0.1325      1.00000
    340      -0.1324      1.00000
    341      -0.1301      1.00000
    342      -0.1250      1.00000
    343      -0.1241      1.00000
    344      -0.1081      1.00000
    345      -0.0999      1.00000
    346      -0.0320      1.00000
    347      -0.0034      1.00000
    348       0.0044      1.00000
    349       0.0441      1.00000
    350       0.1126      1.00000
    351       0.2097      1.00000
    352       0.3086      1.00000
    353       0.3279      1.00000
    354       0.3683      1.00000
    355       0.3753      1.00000
    356       0.3880      1.00000
    357       0.4121      1.00000
    358       0.4160      1.00000
    359       0.4498      1.00000
    360       0.4530      1.00000
    361       0.4537      1.00000
    362       0.4641      1.00000
    363       0.4851      1.00000
    364       0.5115      1.00000
    365       0.5307      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5663      1.00000
    369       0.6048      1.00000
    370       0.6420      1.00000
    371       0.6511      1.00000
    372       0.6824      1.00000
    373       0.6947      1.00000
    374       0.7422      1.00000
    375       0.7486      1.00000
    376       0.7851      1.00000
    377       0.8622      1.00000
    378       0.8649      1.00000
    379       0.9678      1.00000
    380       1.0117      1.00000
    381       1.0690      1.00000
    382       1.0887      1.00000
    383       1.0951      1.00000
    384       1.1083      1.00000
    385       1.1530      1.00000
    386       1.1727      1.00000
    387       1.1772      1.00000
    388       1.2168      1.00000
    389       1.2410      1.00000
    390       1.2525      1.00000
    391       1.2578      1.00000
    392       1.2597      1.00000
    393       1.2683      1.00000
    394       1.2782      1.00000
    395       1.2837      1.00000
    396       1.3045      1.00000
    397       1.3064      1.00000
    398       1.3251      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3732      1.00000
    402       1.3781      1.00000
    403       1.4067      1.00000
    404       1.4176      1.00000
    405       1.4253      1.00000
    406       1.4445      1.00000
    407       1.4544      1.00000
    408       1.4547      1.00000
    409       1.5010      1.00000
    410       1.5240      1.00000
    411       1.5633      1.00000
    412       1.6367      1.00000
    413       1.6547      1.00000
    414       1.6725      1.00000
    415       1.7560      1.00000
    416       1.8394      1.00000
    417       1.8642      1.00000
    418       1.8678      1.00000
    419       1.8932      1.00000
    420       1.9086      1.00000
    421       1.9138      1.00000
    422       1.9445      1.00000
    423       2.0025      1.00000
    424       2.0101      1.00000
    425       2.0269      1.00000
    426       2.0306      1.00000
    427       2.0386      1.00000
    428       2.0472      1.00000
    429       5.9129      0.00000
    430       6.2812      0.00000
    431       6.3518      0.00000
    432       6.7148      0.00000
    433       6.8151      0.00000
    434       6.8414      0.00000
    435       6.8453      0.00000
    436       6.8893      0.00000
    437       6.9076      0.00000
    438       6.9116      0.00000
    439       6.9134      0.00000
    440       6.9258      0.00000
    441       7.0018      0.00000
    442       7.0057      0.00000
    443       7.0299      0.00000
    444       7.0351      0.00000
    445       7.0369      0.00000
    446       7.0479      0.00000
    447       7.0730      0.00000
    448       7.0898      0.00000
    449       7.1111      0.00000
    450       7.1189      0.00000
    451       7.1222      0.00000
    452       7.1300      0.00000
    453       7.1438      0.00000
    454       7.1572      0.00000
    455       7.1920      0.00000
    456       7.2054      0.00000
    457       7.2085      0.00000
    458       7.2162      0.00000
    459       7.2187      0.00000
    460       7.2578      0.00000
    461       7.2622      0.00000
    462       7.2722      0.00000
    463       7.2933      0.00000
    464       7.3200      0.00000
    465       7.3378      0.00000
    466       7.3420      0.00000
    467       7.3500      0.00000
    468       7.3823      0.00000
    469       7.3873      0.00000
    470       7.4302      0.00000
    471       7.4398      0.00000
    472       7.4406      0.00000
    473       7.4569      0.00000
    474       7.4574      0.00000
    475       7.4619      0.00000
    476       7.4658      0.00000
    477       7.4693      0.00000
    478       7.4804      0.00000
    479       7.4924      0.00000
    480       7.4957      0.00000
    481       7.5165      0.00000
    482       7.5283      0.00000
    483       7.5315      0.00000
    484       7.5379      0.00000
    485       7.5465      0.00000
    486       7.5705      0.00000
    487       7.6182      0.00000
    488       7.6268      0.00000
    489       7.6679      0.00000
    490       7.6789      0.00000
    491       7.7137      0.00000
    492       7.7255      0.00000
    493       7.7654      0.00000
    494       7.7658      0.00000
    495       7.7863      0.00000
    496       7.8058      0.00000
    497       7.8379      0.00000
    498       7.8651      0.00000
    499       7.8766      0.00000
    500       7.9042      0.00000
    501       7.9080      0.00000
    502       7.9449      0.00000
    503       7.9661      0.00000
    504       7.9814      0.00000
    505       7.9873      0.00000
    506       8.0394      0.00000
    507       8.0568      0.00000
    508       8.1550      0.00000
    509       8.1826      0.00000
    510       8.1861      0.00000
    511       8.2423      0.00000
    512       8.2566      0.00000
    513       8.3104      0.00000
    514       8.3477      0.00000
    515       8.3561      0.00000
    516       8.3629      0.00000
    517       8.3931      0.00000
    518       8.3953      0.00000
    519       8.4011      0.00000
    520       8.4083      0.00000
    521       8.4180      0.00000
    522       8.4346      0.00000
    523       8.4698      0.00000
    524       8.4891      0.00000
    525       8.4955      0.00000
    526       8.5249      0.00000
    527       8.5403      0.00000
    528       8.6128      0.00000
    529       8.6375      0.00000
    530       8.6405      0.00000
    531       8.6860      0.00000
    532       8.7359      0.00000
    533       8.7700      0.00000
    534       8.7741      0.00000
    535       8.8388      0.00000
    536       8.9147      0.00000
    537       9.0742      0.00000
    538       9.0844      0.00000
    539       9.0999      0.00000
    540       9.1362      0.00000
    541       9.1402      0.00000
    542       9.2092      0.00000
    543       9.2103      0.00000
    544       9.2526      0.00000
    545       9.2562      0.00000
    546       9.5866      0.00000
    547       9.6383      0.00000
    548       9.6861      0.00000
    549       9.7391      0.00000
    550       9.7428      0.00000
    551       9.7606      0.00000
    552       9.7696      0.00000
    553       9.7999      0.00000
    554       9.8225      0.00000
    555       9.8406      0.00000
    556       9.8416      0.00000
    557       9.8555      0.00000
    558       9.8903      0.00000
    559       9.9438      0.00000
    560       9.9885      0.00000
    561       9.9899      0.00000
    562      10.0306      0.00000
    563      10.0360      0.00000
    564      10.0489      0.00000
    565      10.0621      0.00000
    566      10.0818      0.00000
    567      10.1060      0.00000
    568      10.1486      0.00000
 Fermi energy:         2.3968195124

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5506      1.00000
      2     -58.5498      1.00000
      3     -58.5248      1.00000
      4     -58.5086      1.00000
      5     -58.5029      1.00000
      6     -58.5023      1.00000
      7     -58.4952      1.00000
      8     -58.4913      1.00000
      9     -58.4874      1.00000
     10     -58.4850      1.00000
     11     -58.4848      1.00000
     12     -58.4818      1.00000
     13     -58.4793      1.00000
     14     -58.4785      1.00000
     15     -58.4784      1.00000
     16     -58.4781      1.00000
     17     -58.4756      1.00000
     18     -58.4707      1.00000
     19     -58.4703      1.00000
     20     -58.4673      1.00000
     21     -58.4638      1.00000
     22     -58.4617      1.00000
     23     -58.4599      1.00000
     24     -58.4560      1.00000
     25     -58.4543      1.00000
     26     -58.4536      1.00000
     27     -58.4519      1.00000
     28     -58.4512      1.00000
     29     -58.4407      1.00000
     30     -58.4406      1.00000
     31     -58.2543      1.00000
     32     -58.2080      1.00000
     33     -58.2064      1.00000
     34     -58.0882      1.00000
     35     -58.0877      1.00000
     36     -33.3399      1.00000
     37     -33.3321      1.00000
     38     -33.3267      1.00000
     39     -33.3265      1.00000
     40     -33.3182      1.00000
     41     -33.3162      1.00000
     42     -33.3115      1.00000
     43     -33.2929      1.00000
     44     -33.2882      1.00000
     45     -33.2687      1.00000
     46     -33.2667      1.00000
     47     -33.2644      1.00000
     48     -33.2630      1.00000
     49     -33.2487      1.00000
     50     -33.2478      1.00000
     51     -33.2433      1.00000
     52     -33.2399      1.00000
     53     -33.2395      1.00000
     54     -33.2196      1.00000
     55     -33.2195      1.00000
     56     -33.2100      1.00000
     57     -33.2036      1.00000
     58     -33.2010      1.00000
     59     -33.1978      1.00000
     60     -33.1877      1.00000
     61     -33.1823      1.00000
     62     -33.1781      1.00000
     63     -33.1656      1.00000
     64     -33.1458      1.00000
     65     -33.1417      1.00000
     66     -33.1384      1.00000
     67     -33.1376      1.00000
     68     -33.1329      1.00000
     69     -33.1310      1.00000
     70     -33.1261      1.00000
     71     -33.1193      1.00000
     72     -33.1166      1.00000
     73     -33.1118      1.00000
     74     -33.1100      1.00000
     75     -33.1099      1.00000
     76     -33.1087      1.00000
     77     -33.1076      1.00000
     78     -33.1050      1.00000
     79     -33.0976      1.00000
     80     -33.0968      1.00000
     81     -33.0960      1.00000
     82     -33.0936      1.00000
     83     -33.0931      1.00000
     84     -33.0920      1.00000
     85     -33.0879      1.00000
     86     -33.0850      1.00000
     87     -33.0801      1.00000
     88     -33.0784      1.00000
     89     -33.0593      1.00000
     90     -33.0556      1.00000
     91     -33.0531      1.00000
     92     -33.0500      1.00000
     93     -33.0491      1.00000
     94     -33.0420      1.00000
     95     -33.0414      1.00000
     96     -33.0373      1.00000
     97     -33.0360      1.00000
     98     -33.0275      1.00000
     99     -33.0253      1.00000
    100     -33.0193      1.00000
    101     -33.0073      1.00000
    102     -33.0064      1.00000
    103     -32.9967      1.00000
    104     -32.9950      1.00000
    105     -32.9916      1.00000
    106     -32.9914      1.00000
    107     -32.9879      1.00000
    108     -32.9816      1.00000
    109     -32.9808      1.00000
    110     -32.9775      1.00000
    111     -32.9759      1.00000
    112     -32.9701      1.00000
    113     -32.9653      1.00000
    114     -32.9629      1.00000
    115     -32.9594      1.00000
    116     -32.9580      1.00000
    117     -32.9572      1.00000
    118     -32.9570      1.00000
    119     -32.9472      1.00000
    120     -32.9412      1.00000
    121     -32.9366      1.00000
    122     -32.9295      1.00000
    123     -32.9206      1.00000
    124     -32.9166      1.00000
    125     -32.9163      1.00000
    126     -32.9138      1.00000
    127     -32.9063      1.00000
    128     -32.9059      1.00000
    129     -32.9001      1.00000
    130     -32.8354      1.00000
    131     -32.8140      1.00000
    132     -32.8029      1.00000
    133     -32.7644      1.00000
    134     -32.7573      1.00000
    135     -32.7167      1.00000
    136     -32.7017      1.00000
    137     -32.6539      1.00000
    138     -32.6516      1.00000
    139     -32.6439      1.00000
    140     -32.6334      1.00000
    141     -17.2059      1.00000
    142     -16.8386      1.00000
    143     -16.8257      1.00000
    144     -16.8033      1.00000
    145     -16.7480      1.00000
    146     -16.6192      1.00000
    147     -16.5903      1.00000
    148     -16.5859      1.00000
    149     -16.5447      1.00000
    150     -16.5250      1.00000
    151     -16.4538      1.00000
    152     -16.3058      1.00000
    153     -16.3053      1.00000
    154     -16.2470      1.00000
    155     -16.1765      1.00000
    156     -16.0958      1.00000
    157     -16.0072      1.00000
    158     -16.0023      1.00000
    159     -15.9951      1.00000
    160     -15.9768      1.00000
    161     -15.9755      1.00000
    162     -15.9636      1.00000
    163     -15.9597      1.00000
    164     -15.9584      1.00000
    165     -15.9445      1.00000
    166     -15.9293      1.00000
    167     -15.9254      1.00000
    168     -15.9191      1.00000
    169     -15.9060      1.00000
    170     -15.9035      1.00000
    171     -15.8961      1.00000
    172     -15.8891      1.00000
    173     -15.8841      1.00000
    174     -15.8763      1.00000
    175     -15.8640      1.00000
    176     -15.8218      1.00000
    177     -15.8070      1.00000
    178     -15.7454      1.00000
    179     -15.7395      1.00000
    180     -15.7132      1.00000
    181     -15.6948      1.00000
    182     -15.6847      1.00000
    183     -15.6730      1.00000
    184     -15.6599      1.00000
    185     -15.6272      1.00000
    186     -15.6248      1.00000
    187     -15.6043      1.00000
    188     -15.5968      1.00000
    189     -15.5940      1.00000
    190     -15.5781      1.00000
    191     -15.5600      1.00000
    192     -15.5568      1.00000
    193     -15.5514      1.00000
    194     -15.5414      1.00000
    195     -15.5363      1.00000
    196     -15.5234      1.00000
    197     -15.5129      1.00000
    198     -15.4944      1.00000
    199     -15.4909      1.00000
    200     -15.4732      1.00000
    201     -15.4692      1.00000
    202     -15.4225      1.00000
    203     -15.4111      1.00000
    204     -15.3850      1.00000
    205     -15.3757      1.00000
    206     -15.3745      1.00000
    207     -15.0314      1.00000
    208     -15.0156      1.00000
    209     -14.8144      1.00000
    210     -14.6275      1.00000
    211     -14.6120      1.00000
    212     -14.4912      1.00000
    213      -3.0527      1.00000
    214      -3.0443      1.00000
    215      -3.0303      1.00000
    216      -3.0235      1.00000
    217      -3.0222      1.00000
    218      -3.0102      1.00000
    219      -2.9844      1.00000
    220      -2.9770      1.00000
    221      -2.9742      1.00000
    222      -2.9499      1.00000
    223      -2.9487      1.00000
    224      -2.9353      1.00000
    225      -2.9202      1.00000
    226      -2.9140      1.00000
    227      -2.8879      1.00000
    228      -2.8646      1.00000
    229      -2.8359      1.00000
    230      -2.8222      1.00000
    231      -2.8080      1.00000
    232      -2.7110      1.00000
    233      -2.7063      1.00000
    234      -2.5692      1.00000
    235      -2.5500      1.00000
    236      -2.4308      1.00000
    237      -2.3861      1.00000
    238      -2.3847      1.00000
    239      -2.3839      1.00000
    240      -2.3772      1.00000
    241      -2.2846      1.00000
    242      -2.2266      1.00000
    243      -2.2264      1.00000
    244      -2.2213      1.00000
    245      -2.0878      1.00000
    246      -2.0303      1.00000
    247      -1.9882      1.00000
    248      -1.9531      1.00000
    249      -1.9471      1.00000
    250      -1.9467      1.00000
    251      -1.9386      1.00000
    252      -1.9267      1.00000
    253      -1.9240      1.00000
    254      -1.9192      1.00000
    255      -1.9102      1.00000
    256      -1.9062      1.00000
    257      -1.9021      1.00000
    258      -1.8800      1.00000
    259      -1.8796      1.00000
    260      -1.8436      1.00000
    261      -1.8171      1.00000
    262      -1.8154      1.00000
    263      -1.8147      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7578      1.00000
    267      -1.7338      1.00000
    268      -1.6895      1.00000
    269      -1.6588      1.00000
    270      -1.6534      1.00000
    271      -1.6348      1.00000
    272      -1.6316      1.00000
    273      -1.6226      1.00000
    274      -1.5050      1.00000
    275      -1.4550      1.00000
    276      -1.4357      1.00000
    277      -1.4075      1.00000
    278      -1.3781      1.00000
    279      -1.3700      1.00000
    280      -1.3530      1.00000
    281      -1.3330      1.00000
    282      -1.3180      1.00000
    283      -1.2876      1.00000
    284      -1.2867      1.00000
    285      -1.2743      1.00000
    286      -1.2695      1.00000
    287      -1.2556      1.00000
    288      -1.2454      1.00000
    289      -1.2303      1.00000
    290      -1.2224      1.00000
    291      -1.2191      1.00000
    292      -1.2153      1.00000
    293      -1.1929      1.00000
    294      -1.1802      1.00000
    295      -1.1673      1.00000
    296      -1.1456      1.00000
    297      -1.1432      1.00000
    298      -1.1372      1.00000
    299      -1.1216      1.00000
    300      -1.1178      1.00000
    301      -1.0856      1.00000
    302      -1.0800      1.00000
    303      -1.0795      1.00000
    304      -1.0695      1.00000
    305      -1.0427      1.00000
    306      -1.0388      1.00000
    307      -1.0379      1.00000
    308      -1.0280      1.00000
    309      -1.0138      1.00000
    310      -1.0062      1.00000
    311      -0.9953      1.00000
    312      -0.9886      1.00000
    313      -0.9308      1.00000
    314      -0.9126      1.00000
    315      -0.9102      1.00000
    316      -0.8848      1.00000
    317      -0.8650      1.00000
    318      -0.8225      1.00000
    319      -0.8201      1.00000
    320      -0.7620      1.00000
    321      -0.7372      1.00000
    322      -0.6912      1.00000
    323      -0.5873      1.00000
    324      -0.5718      1.00000
    325      -0.5584      1.00000
    326      -0.3490      1.00000
    327      -0.2707      1.00000
    328      -0.2465      1.00000
    329      -0.2400      1.00000
    330      -0.2179      1.00000
    331      -0.2089      1.00000
    332      -0.1815      1.00000
    333      -0.1662      1.00000
    334      -0.1366      1.00000
    335      -0.1296      1.00000
    336      -0.1272      1.00000
    337      -0.1229      1.00000
    338      -0.1218      1.00000
    339      -0.1163      1.00000
    340      -0.0978      1.00000
    341      -0.0354      1.00000
    342      -0.0150      1.00000
    343       0.0188      1.00000
    344       0.0401      1.00000
    345       0.0944      1.00000
    346       0.1594      1.00000
    347       0.2067      1.00000
    348       0.3381      1.00000
    349       0.3800      1.00000
    350       0.3977      1.00000
    351       0.4265      1.00000
    352       0.4467      1.00000
    353       0.4489      1.00000
    354       0.4514      1.00000
    355       0.4520      1.00000
    356       0.4690      1.00000
    357       0.4872      1.00000
    358       0.4918      1.00000
    359       0.5381      1.00000
    360       0.5453      1.00000
    361       0.5560      1.00000
    362       0.5703      1.00000
    363       0.5891      1.00000
    364       0.6195      1.00000
    365       0.6685      1.00000
    366       0.6965      1.00000
    367       0.7151      1.00000
    368       0.7174      1.00000
    369       0.7889      1.00000
    370       0.7944      1.00000
    371       0.7975      1.00000
    372       0.8672      1.00000
    373       0.8720      1.00000
    374       0.9299      1.00000
    375       0.9697      1.00000
    376       1.0774      1.00000
    377       1.0994      1.00000
    378       1.1393      1.00000
    379       1.1679      1.00000
    380       1.1730      1.00000
    381       1.1762      1.00000
    382       1.2008      1.00000
    383       1.2362      1.00000
    384       1.2606      1.00000
    385       1.2621      1.00000
    386       1.2641      1.00000
    387       1.2711      1.00000
    388       1.2830      1.00000
    389       1.2998      1.00000
    390       1.3213      1.00000
    391       1.3236      1.00000
    392       1.3291      1.00000
    393       1.3306      1.00000
    394       1.3592      1.00000
    395       1.3767      1.00000
    396       1.3804      1.00000
    397       1.3903      1.00000
    398       1.4156      1.00000
    399       1.4532      1.00000
    400       1.4724      1.00000
    401       1.4769      1.00000
    402       1.5094      1.00000
    403       1.5464      1.00000
    404       1.5517      1.00000
    405       1.5825      1.00000
    406       1.5977      1.00000
    407       1.6269      1.00000
    408       1.6925      1.00000
    409       1.7014      1.00000
    410       1.7243      1.00000
    411       1.7772      1.00000
    412       1.8532      1.00000
    413       1.8657      1.00000
    414       1.9086      1.00000
    415       1.9125      1.00000
    416       1.9215      1.00000
    417       2.0001      1.00000
    418       2.0052      1.00000
    419       2.0130      1.00000
    420       2.0469      1.00000
    421       2.0939      1.00000
    422       2.0984      1.00000
    423       2.1209      1.00000
    424       2.1463      1.00000
    425       4.6884      0.00000
    426       4.7193      0.00000
    427       4.7580      0.00000
    428       4.7810      0.00000
    429       5.9117      0.00000
    430       6.2694      0.00000
    431       6.3730      0.00000
    432       6.7140      0.00000
    433       6.8096      0.00000
    434       6.8370      0.00000
    435       6.8513      0.00000
    436       6.8854      0.00000
    437       6.9089      0.00000
    438       6.9247      0.00000
    439       6.9258      0.00000
    440       6.9281      0.00000
    441       6.9963      0.00000
    442       7.0217      0.00000
    443       7.0278      0.00000
    444       7.0298      0.00000
    445       7.0422      0.00000
    446       7.0592      0.00000
    447       7.0800      0.00000
    448       7.0902      0.00000
    449       7.1164      0.00000
    450       7.1329      0.00000
    451       7.1339      0.00000
    452       7.1514      0.00000
    453       7.1566      0.00000
    454       7.1575      0.00000
    455       7.1927      0.00000
    456       7.2062      0.00000
    457       7.2172      0.00000
    458       7.2618      0.00000
    459       7.2626      0.00000
    460       7.2644      0.00000
    461       7.2714      0.00000
    462       7.2865      0.00000
    463       7.2879      0.00000
    464       7.3193      0.00000
    465       7.3406      0.00000
    466       7.3454      0.00000
    467       7.3474      0.00000
    468       7.3777      0.00000
    469       7.3919      0.00000
    470       7.4236      0.00000
    471       7.4410      0.00000
    472       7.4490      0.00000
    473       7.4596      0.00000
    474       7.4620      0.00000
    475       7.4661      0.00000
    476       7.4930      0.00000
    477       7.4966      0.00000
    478       7.5026      0.00000
    479       7.5084      0.00000
    480       7.5101      0.00000
    481       7.5146      0.00000
    482       7.5211      0.00000
    483       7.5388      0.00000
    484       7.5640      0.00000
    485       7.5720      0.00000
    486       7.6020      0.00000
    487       7.6610      0.00000
    488       7.6783      0.00000
    489       7.7072      0.00000
    490       7.7341      0.00000
    491       7.7637      0.00000
    492       7.7666      0.00000
    493       7.7681      0.00000
    494       7.7870      0.00000
    495       7.7890      0.00000
    496       7.8662      0.00000
    497       7.8733      0.00000
    498       7.8963      0.00000
    499       7.9046      0.00000
    500       7.9101      0.00000
    501       7.9188      0.00000
    502       7.9473      0.00000
    503       7.9954      0.00000
    504       8.0108      0.00000
    505       8.0503      0.00000
    506       8.0634      0.00000
    507       8.1577      0.00000
    508       8.1915      0.00000
    509       8.2066      0.00000
    510       8.2627      0.00000
    511       8.2633      0.00000
    512       8.3114      0.00000
    513       8.3294      0.00000
    514       8.3533      0.00000
    515       8.3543      0.00000
    516       8.3622      0.00000
    517       8.3972      0.00000
    518       8.4026      0.00000
    519       8.4055      0.00000
    520       8.4184      0.00000
    521       8.4241      0.00000
    522       8.4420      0.00000
    523       8.4717      0.00000
    524       8.4903      0.00000
    525       8.4965      0.00000
    526       8.5352      0.00000
    527       8.6155      0.00000
    528       8.6215      0.00000
    529       8.6644      0.00000
    530       8.6704      0.00000
    531       8.6889      0.00000
    532       8.7461      0.00000
    533       8.7763      0.00000
    534       8.7800      0.00000
    535       8.8472      0.00000
    536       8.9207      0.00000
    537       9.0734      0.00000
    538       9.0881      0.00000
    539       9.1137      0.00000
    540       9.1372      0.00000
    541       9.1405      0.00000
    542       9.2111      0.00000
    543       9.2193      0.00000
    544       9.2566      0.00000
    545       9.2851      0.00000
    546       9.6020      0.00000
    547       9.6380      0.00000
    548       9.7000      0.00000
    549       9.7456      0.00000
    550       9.7609      0.00000
    551       9.7711      0.00000
    552       9.7801      0.00000
    553       9.8127      0.00000
    554       9.8279      0.00000
    555       9.8443      0.00000
    556       9.8450      0.00000
    557       9.8550      0.00000
    558       9.8941      0.00000
    559       9.9606      0.00000
    560       9.9996      0.00000
    561      10.0139      0.00000
    562      10.0387      0.00000
    563      10.0419      0.00000
    564      10.0519      0.00000
    565      10.0670      0.00000
    566      10.0849      0.00000
    567      10.1090      0.00000
    568      10.1514      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
 -4.751 -19.270   0.013   0.011  -0.000  -0.015  -0.011   0.000
-19.270   7.225   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.173   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.003   0.012 -23.235  -0.000  -0.009   7.606   0.000
 -0.000  -0.000  -0.000  -0.000 -23.244   0.000   0.000   7.613
 -0.015   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.606   0.000   0.004   6.362  -0.000
  0.000  -0.000   0.000   0.000   7.613  -0.000  -0.000   6.355
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.006   0.008   0.028   0.013  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.022  -0.013  -0.000   0.013   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.267   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.267   7.223   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.171   0.012  -0.000   7.563  -0.009   0.000
  0.012   0.002   0.012 -23.234  -0.000  -0.009   7.605   0.000
 -0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.017   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012  -0.000   0.012   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.015   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.037  -0.002   0.000  -0.002   0.188  -0.195  -0.000  -0.152   0.001  -0.115   0.118
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.011
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
 -0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.037  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.067   0.001   0.144  -0.001   0.269  -0.039
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.002   0.001  -0.000   0.319  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.822  -0.003   0.003   0.191   0.010  -1.672   0.002  -0.002
  0.015   0.188  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.003   3.896  -0.255  -0.002  -0.517   0.002  -2.420   0.146
 -0.007  -0.195   0.014   0.013  -0.000   0.067   0.033  -0.000   0.003  -0.255   8.558   0.002   0.235  -0.002   0.144  -5.552
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.191  -0.002   0.002   3.292   0.002  -0.119   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.144   0.275  -0.001   0.010  -0.517   0.235   0.002   9.912  -0.007   0.328  -0.141
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.000  -1.672   0.002  -0.002  -0.119  -0.007   0.993  -0.001   0.001
 -0.013  -0.115   0.061   0.003  -0.000   0.269   0.024  -0.000   0.002  -2.420   0.144   0.001   0.328  -0.001   1.524  -0.090
  0.007   0.118  -0.011  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.146  -5.552  -0.002  -0.141   0.001  -0.090   3.647
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.120   0.001  -0.002  -2.089  -0.001   0.076  -0.001   0.001
  0.019   0.084  -0.025  -0.050   0.000  -0.091  -0.194   0.000  -0.007   0.328  -0.141  -0.001  -6.524   0.005  -0.217   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000   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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.654  10.194
    2        2.226   6.313   1.654  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.618  10.167
    6        2.234   6.325   1.648  10.206
    7        2.230   6.319   1.618  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.261
   10        2.240   6.331   1.690  10.261
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.631  10.186
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.744 475.652  57.035 724.431



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.001
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1162: real time    0.1178
    FORLOC:  cpu time    0.0331: real time    0.0338
    FORHF :  cpu time  114.6058: real time  117.0078
    FORNL :  cpu time    0.8102: real time    0.8518
    STRESS:  cpu time    2.5326: real time    2.5850
    FORCOR:  cpu time    0.3481: real time    0.3484
    FORHAR:  cpu time    0.0442: real time    0.0442
    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  -21675.34311-21529.30710-14633.28328    -1.70051     0.07503     4.51160
  Hartree  7186.56801  7210.58192 11743.89772    -0.85226     0.01672     2.47393
  E(xc)   -3309.34845 -3309.56291 -3308.26217    -0.00150     0.00014     0.00535
  Local     166.08546    34.32736-11324.28038     2.47051    -0.08942    -6.97988
  n-local -1025.24836 -1019.68716 -1022.50454     0.00680    -0.00226    -0.08352
  augment  2313.43485  2309.62686  2305.16551    -0.00622     0.00114     0.04036
  Kinetic 15846.84910 15812.39042 15745.08688     0.09205     0.00285     0.09351
  Fock    -2678.05202 -2678.73939 -2680.32748     0.01817    -0.02363    -0.06132
  -------------------------------------------------------------------------------------
  Total      -5.81128    -1.12679    -5.26451     0.02704    -0.01942     0.00003
  in kB      -7.58307    -1.47033    -6.86960     0.03529    -0.02534     0.00004
  external pressure =       -5.31 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
 -----------------------------------------------------------------------------------------------
   0.136E+00 0.108E+03 -.377E+02   -.139E+00 -.107E+03 0.381E+02   -.462E-03 -.118E+01 -.398E+00   -.129E-02 -.302E-02 0.676E-03
   -.179E+00 -.108E+03 -.377E+02   0.182E+00 0.107E+03 0.381E+02   0.312E-02 0.118E+01 -.400E+00   0.190E-02 0.596E-03 0.202E-02
   0.134E+03 0.229E+00 -.228E+02   -.134E+03 -.225E+00 0.225E+02   0.366E+00 0.771E-02 -.359E+00   -.578E-02 -.554E-03 -.805E-03
   0.233E+02 0.490E+02 0.112E+00   -.234E+02 -.488E+02 -.141E+00   -.107E+00 0.186E+00 0.711E-01   -.241E-02 0.378E-02 0.197E-02
   0.232E+02 -.487E+02 0.316E+00   -.233E+02 0.485E+02 -.331E+00   -.917E-01 -.183E+00 0.759E-01   -.394E-02 -.622E-02 0.298E-03
   -.135E+03 -.276E+00 -.229E+02   0.134E+03 0.277E+00 0.226E+02   -.362E+00 -.705E-02 -.359E+00   0.565E-02 -.119E-03 0.588E-03
   -.231E+02 0.488E+02 0.346E+00   0.232E+02 -.486E+02 -.358E+00   0.101E+00 0.185E+00 0.774E-01   0.266E-02 0.325E-02 0.449E-03
   -.233E+02 -.490E+02 0.216E-01   0.233E+02 0.488E+02 -.456E-01   0.109E+00 -.185E+00 0.702E-01   0.111E-02 -.455E-02 0.297E-02
   0.193E+00 -.202E+03 -.981E+02   -.213E+00 0.202E+03 0.997E+02   0.431E-02 -.899E+00 0.252E+01   -.545E-03 -.120E-02 -.411E-03
   -.102E+00 0.202E+03 -.980E+02   0.122E+00 -.202E+03 0.996E+02   0.534E-05 0.898E+00 0.252E+01   0.387E-03 0.167E-02 -.244E-02
   -.262E+00 0.248E-01 -.126E+02   0.262E+00 -.223E-01 0.133E+02   -.500E-02 -.110E-02 0.275E+00   0.430E-04 -.213E-03 0.433E-02
   0.477E+02 -.463E+02 -.499E+02   -.479E+02 0.462E+02 0.495E+02   -.209E+00 -.906E-01 -.366E+00   0.668E-03 -.179E-02 0.223E-02
   0.484E+02 0.457E+02 -.503E+02   -.486E+02 -.455E+02 0.499E+02   -.724E-01 0.397E-01 -.375E+00   0.590E-03 0.406E-02 0.445E-02
   0.142E+02 0.833E-01 -.178E+02   -.142E+02 -.903E-01 0.177E+02   -.966E-01 0.247E-02 -.123E+00   -.652E-03 -.763E-03 0.953E-03
   -.484E+02 -.456E+02 -.502E+02   0.486E+02 0.455E+02 0.498E+02   0.659E-01 -.363E-01 -.371E+00   0.377E-03 -.387E-02 0.193E-02
   -.478E+02 0.464E+02 -.501E+02   0.480E+02 -.462E+02 0.498E+02   0.202E+00 0.952E-01 -.371E+00   -.166E-02 0.301E-02 0.395E-02
   -.148E+02 -.139E+00 -.177E+02   0.148E+02 0.145E+00 0.176E+02   0.800E-01 -.178E-02 -.124E+00   0.154E-02 0.199E-03 0.188E-02
   0.300E+02 -.503E+02 0.675E+01   -.305E+02 0.499E+02 -.627E+01   -.523E+00 -.378E+00 0.196E+00   -.275E-02 -.327E-02 -.175E-02
   0.298E+02 0.503E+02 0.753E+01   -.302E+02 -.499E+02 -.701E+01   -.477E+00 0.412E+00 0.235E+00   -.325E-02 0.263E-02 0.126E-02
   0.630E+01 0.355E+00 0.106E+02   -.637E+01 -.357E+00 -.106E+02   -.764E-01 0.439E-01 0.134E-01   -.842E-02 -.395E-02 0.491E-02
   0.325E+00 -.201E+02 0.478E+01   -.331E+00 0.199E+02 -.466E+01   -.209E-01 -.207E+00 0.848E-01   -.214E-04 -.205E-02 -.182E-02
   -.117E+00 0.202E+02 0.483E+01   0.123E+00 -.200E+02 -.472E+01   0.226E-01 0.206E+00 0.852E-01   -.175E-02 0.199E-02 -.154E-02
   0.719E+00 -.214E+00 0.740E+01   -.720E+00 0.215E+00 -.734E+01   0.539E-01 -.201E-01 0.985E-01   -.326E-02 -.197E-02 0.122E-02
   -.298E+02 -.503E+02 0.764E+01   0.303E+02 0.499E+02 -.712E+01   0.470E+00 -.414E+00 0.240E+00   0.183E-02 -.182E-02 0.116E-02
   -.299E+02 0.503E+02 0.671E+01   0.304E+02 -.499E+02 -.623E+01   0.528E+00 0.380E+00 0.196E+00   0.280E-02 0.466E-02 0.576E-03
   -.602E+01 -.168E+00 0.108E+02   0.611E+01 0.172E+00 -.108E+02   0.124E+00 -.286E-01 0.244E-01   -.498E-03 0.141E-02 0.331E-02
   0.149E+03 0.845E-01 0.222E+03   -.148E+03 -.731E-01 -.222E+03   0.632E+00 0.734E-02 0.115E+01   0.299E-03 0.199E-02 -.370E-02
   0.380E+02 0.601E+02 0.272E+02   -.380E+02 -.601E+02 -.274E+02   -.569E-01 -.649E-01 -.237E+00   -.103E-02 0.134E-02 -.354E-02
   0.379E+02 -.606E+02 0.273E+02   -.380E+02 0.605E+02 -.275E+02   -.496E-01 0.532E-01 -.238E+00   -.127E-02 -.224E-02 -.278E-03
   -.931E-01 -.223E-01 0.506E+02   0.929E-01 0.239E-01 -.501E+02   -.368E-02 -.805E-03 0.693E+00   0.234E-02 0.189E-02 -.539E-02
   0.212E+00 0.220E+02 0.163E+02   -.217E+00 -.221E+02 -.163E+02   -.537E-02 0.218E-01 0.345E-01   -.362E-03 0.224E-02 0.296E-03
   0.914E-01 -.218E+02 0.163E+02   -.862E-01 0.219E+02 -.164E+02   0.553E-02 -.143E-01 0.345E-01   0.136E-02 -.483E-03 -.123E-02
   -.149E+03 0.101E-01 0.222E+03   0.148E+03 -.250E-01 -.222E+03   -.629E+00 -.258E-02 0.115E+01   0.335E-02 -.272E-02 -.457E-02
   -.380E+02 0.604E+02 0.274E+02   0.380E+02 -.604E+02 -.276E+02   0.495E-01 -.557E-01 -.238E+00   0.120E-02 0.266E-03 -.190E-02
   -.381E+02 -.602E+02 0.271E+02   0.381E+02 0.602E+02 -.273E+02   0.554E-01 0.656E-01 -.242E+00   0.120E-02 -.184E-02 -.283E-02
   -.259E-01 -.671E-01 -.111E+03   0.345E-01 0.697E-01 0.112E+03   -.786E-02 -.238E-02 -.678E+00   0.311E-03 0.175E-02 0.729E-02
   0.385E+00 0.366E+02 0.765E+02   -.431E+00 -.360E+02 -.833E+02   0.420E-01 -.501E+00 0.588E+01   -.121E-02 0.915E-03 -.404E-03
   -.546E+00 -.365E+02 0.765E+02   0.606E+00 0.359E+02 -.833E+02   -.539E-01 0.504E+00 0.588E+01   0.929E-03 -.222E-02 -.444E-03
   0.373E+02 0.440E+00 0.831E+02   -.367E+02 -.503E+00 -.913E+02   -.530E+00 0.551E-01 0.719E+01   0.294E-02 0.625E-03 0.560E-03
   0.389E+01 0.165E+02 0.869E+02   -.312E+01 -.164E+02 -.940E+02   -.669E+00 -.512E-01 0.614E+01   -.796E-03 0.260E-02 0.223E-02
   0.362E+01 -.157E+02 0.867E+02   -.282E+01 0.156E+02 -.937E+02   -.691E+00 0.126E+00 0.612E+01   -.880E-03 -.308E-02 0.148E-02
   -.373E+02 -.576E+00 0.830E+02   0.367E+02 0.647E+00 -.913E+02   0.530E+00 -.617E-01 0.718E+01   -.323E-02 0.536E-03 -.205E-03
   -.373E+01 0.159E+02 0.866E+02   0.294E+01 -.157E+02 -.936E+02   0.689E+00 -.124E+00 0.612E+01   0.120E-02 0.297E-02 0.208E-02
   -.395E+01 -.166E+02 0.870E+02   0.319E+01 0.165E+02 -.941E+02   0.662E+00 0.471E-01 0.615E+01   0.356E-03 -.217E-02 0.202E-02
   0.238E+00 -.311E+03 -.214E+03   -.276E+00 0.328E+03 0.230E+03   0.366E-01 -.155E+02 -.140E+02   -.295E-02 0.124E-02 0.455E-02
   -.160E+00 0.311E+03 -.214E+03   0.187E+00 -.328E+03 0.230E+03   -.268E-01 0.155E+02 -.140E+02   0.337E-02 0.351E-03 0.305E-02
   0.244E-01 -.366E-01 -.120E+03   -.301E-01 0.431E-01 0.127E+03   0.568E-02 -.539E-02 -.663E+01   -.270E-03 -.626E-03 0.225E-02
   0.657E+02 -.206E+02 -.105E+03   -.678E+02 0.195E+02 0.112E+03   0.184E+01 0.950E+00 -.602E+01   -.157E-02 -.806E-03 0.289E-03
   0.659E+02 0.201E+02 -.105E+03   -.680E+02 -.189E+02 0.112E+03   0.185E+01 -.987E+00 -.599E+01   -.299E-02 0.243E-02 -.738E-03
   0.428E+01 0.312E-01 -.996E+02   -.419E+01 -.340E-01 0.106E+03   -.699E-01 0.224E-02 -.599E+01   -.284E-02 -.281E-03 0.211E-02
   -.659E+02 -.201E+02 -.105E+03   0.680E+02 0.190E+02 0.112E+03   -.185E+01 0.984E+00 -.600E+01   0.255E-02 -.164E-02 -.206E-04
   -.656E+02 0.205E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.951E+00 -.601E+01   0.165E-02 0.318E-02 -.148E-03
   -.422E+01 0.180E-01 -.998E+02   0.413E+01 -.174E-01 0.107E+03   0.743E-01 -.368E-03 -.600E+01   0.324E-02 -.197E-03 0.162E-02
   0.645E-01 0.232E-01 0.150E+03   -.717E-01 -.236E-01 -.151E+03   0.568E-02 -.141E-03 0.151E+01   0.299E-03 0.273E-03 -.113E-01
   0.218E-01 0.501E+02 -.744E+02   -.308E-01 -.503E+02 0.815E+02   0.866E-02 0.192E+00 -.620E+01   0.131E-02 0.313E-02 0.102E-02
   0.400E-01 -.501E+02 -.745E+02   -.416E-01 0.503E+02 0.816E+02   -.279E-03 -.188E+00 -.620E+01   0.460E-03 -.347E-02 0.750E-03
   0.404E+02 0.413E-01 -.464E+02   -.396E+02 -.495E-01 0.504E+02   -.708E+00 0.694E-02 -.347E+01   -.474E-02 0.369E-03 -.326E-02
   0.159E+02 0.143E+02 -.935E+02   -.163E+02 -.140E+02 0.101E+03   0.327E+00 -.217E+00 -.654E+01   -.314E-02 -.138E-03 -.229E-02
   0.156E+02 -.141E+02 -.937E+02   -.159E+02 0.139E+02 0.101E+03   0.301E+00 0.232E+00 -.656E+01   -.288E-02 0.543E-03 -.168E-02
   -.403E+02 -.408E-01 -.464E+02   0.395E+02 0.481E-01 0.504E+02   0.716E+00 -.655E-02 -.346E+01   0.343E-02 0.475E-04 -.356E-02
   -.156E+02 0.143E+02 -.937E+02   0.159E+02 -.141E+02 0.101E+03   -.291E+00 -.219E+00 -.656E+01   0.209E-02 -.514E-03 -.288E-02
   -.158E+02 -.144E+02 -.935E+02   0.162E+02 0.141E+02 0.101E+03   -.318E+00 0.216E+00 -.654E+01   0.187E-02 0.517E-03 -.309E-02
   0.265E+03 0.132E+00 0.124E+03   -.283E+03 -.178E+00 -.136E+03   0.155E+02 0.415E-01 0.107E+02   -.140E-02 -.681E-03 -.225E-02
   0.301E+02 0.374E+02 0.103E+03   -.307E+02 -.368E+02 -.110E+03   0.485E+00 -.495E+00 0.673E+01   0.839E-03 0.119E-02 0.111E-02
   0.300E+02 -.378E+02 0.103E+03   -.306E+02 0.372E+02 -.110E+03   0.457E+00 0.463E+00 0.676E+01   -.679E-03 -.523E-03 0.581E-03
   -.441E-01 -.270E-01 0.775E+02   0.487E-01 0.282E-01 -.814E+02   -.410E-02 -.163E-02 0.331E+01   0.216E-03 0.337E-03 0.238E-02
   0.161E+00 0.291E+02 0.101E+03   -.175E+00 -.303E+02 -.108E+03   0.123E-01 0.100E+01 0.633E+01   -.663E-03 0.458E-02 -.488E-02
   -.306E+00 -.291E+02 0.101E+03   0.339E+00 0.303E+02 -.108E+03   -.277E-01 -.100E+01 0.632E+01   0.210E-02 -.428E-02 -.427E-02
   -.265E+03 -.136E+00 0.123E+03   0.283E+03 0.181E+00 -.136E+03   -.155E+02 -.409E-01 0.107E+02   0.189E-02 0.127E-02 -.223E-02
   -.302E+02 0.378E+02 0.103E+03   0.307E+02 -.373E+02 -.110E+03   -.473E+00 -.464E+00 0.675E+01   0.711E-03 0.447E-03 -.575E-03
   -.303E+02 -.373E+02 0.103E+03   0.308E+02 0.368E+02 -.110E+03   -.496E+00 0.496E+00 0.673E+01   -.137E-02 -.143E-02 0.441E-03
   0.304E+02 -.362E+02 0.146E+03   -.299E+02 0.362E+02 -.153E+03   -.381E+00 -.144E-01 0.629E+01   -.138E-02 -.400E-02 0.589E-04
   0.305E+02 0.360E+02 0.145E+03   -.300E+02 -.359E+02 -.152E+03   -.378E+00 -.703E-02 0.622E+01   -.305E-02 0.428E-02 -.140E-02
   0.852E+01 0.272E+00 0.109E+03   -.835E+01 -.294E+00 -.116E+03   -.144E+00 0.212E-01 0.622E+01   0.523E-02 -.141E-02 -.696E-03
   0.952E-01 -.793E+01 0.112E+03   -.109E+00 0.783E+01 -.119E+03   0.101E-01 0.881E-01 0.639E+01   0.212E-02 -.261E-02 -.301E-02
   -.103E-01 0.787E+01 0.112E+03   0.165E-01 -.777E+01 -.120E+03   -.417E-02 -.924E-01 0.639E+01   -.102E-02 0.120E-02 -.381E-02
   0.574E-01 -.154E+00 0.107E+03   -.515E-01 0.170E+00 -.114E+03   -.431E-02 -.129E-01 0.626E+01   -.272E-03 -.101E-02 -.269E-03
   -.306E+02 -.360E+02 0.145E+03   0.301E+02 0.360E+02 -.152E+03   0.372E+00 0.354E-02 0.621E+01   0.392E-02 -.341E-02 -.177E-02
   -.304E+02 0.361E+02 0.146E+03   0.300E+02 -.361E+02 -.153E+03   0.381E+00 0.997E-02 0.630E+01   0.179E-02 0.589E-02 -.525E-03
   -.839E+01 -.203E+00 0.109E+03   0.821E+01 0.222E+00 -.116E+03   0.161E+00 -.186E-01 0.622E+01   -.479E-02 -.832E-04 -.176E-02
   0.221E+02 -.554E+00 -.112E+03   -.222E+02 0.614E+00 0.122E+03   0.845E-01 -.538E-01 -.869E+01   -.197E-02 0.816E-03 -.118E-02
   0.740E+01 0.116E+02 -.838E+02   -.725E+01 -.107E+02 0.903E+02   -.131E+00 -.778E+00 -.566E+01   -.274E-02 0.406E-03 0.136E-02
   0.741E+01 -.129E+02 -.838E+02   -.725E+01 0.122E+02 0.903E+02   -.134E+00 0.640E+00 -.565E+01   -.167E-02 -.218E-02 -.273E-03
   0.243E-01 0.643E-01 -.110E+03   -.280E-01 -.715E-01 0.119E+03   0.324E-02 0.636E-02 -.773E+01   0.507E-03 -.516E-05 -.485E-02
   0.356E+00 0.587E+01 -.928E+02   -.384E+00 -.548E+01 0.998E+02   0.249E-01 -.334E+00 -.609E+01   -.195E-03 0.438E-02 -.805E-03
   0.561E-01 -.549E+01 -.930E+02   -.591E-01 0.506E+01 0.100E+03   0.323E-02 0.374E+00 -.611E+01   0.311E-04 -.470E-02 -.275E-03
   -.221E+02 0.516E+00 -.112E+03   0.221E+02 -.569E+00 0.122E+03   -.827E-01 0.479E-01 -.869E+01   0.258E-02 -.645E-03 -.170E-02
   -.720E+01 0.127E+02 -.839E+02   0.701E+01 -.120E+02 0.904E+02   0.162E+00 -.662E+00 -.566E+01   0.147E-02 0.168E-02 -.227E-03
   -.721E+01 -.119E+02 -.837E+02   0.703E+01 0.110E+02 0.901E+02   0.154E+00 0.759E+00 -.564E+01   0.314E-02 0.121E-03 0.123E-03
   0.436E+02 -.398E+02 -.136E+03   -.449E+02 0.396E+02 0.143E+03   0.117E+01 0.229E+00 -.625E+01   -.178E-02 -.209E-02 0.612E-03
   0.419E+02 0.395E+02 -.137E+03   -.430E+02 -.392E+02 0.144E+03   0.988E+00 -.250E+00 -.635E+01   -.143E-02 0.361E-02 0.110E-02
   0.875E+01 0.403E+00 -.109E+03   -.940E+01 -.429E+00 0.117E+03   0.571E+00 0.258E-01 -.651E+01   -.379E-02 -.202E-02 0.361E-03
   0.142E+01 -.830E+01 -.119E+03   -.159E+01 0.796E+01 0.127E+03   0.146E+00 0.294E+00 -.709E+01   0.208E-02 -.790E-02 0.335E-02
   -.117E+01 0.829E+01 -.119E+03   0.131E+01 -.796E+01 0.127E+03   -.124E+00 -.297E+00 -.710E+01   -.131E-02 0.776E-02 0.324E-02
   0.505E+00 -.260E-01 -.107E+03   -.548E+00 0.246E-01 0.115E+03   0.393E-01 0.160E-02 -.657E+01   0.544E-03 -.324E-03 0.102E-02
   -.417E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.144E+03   -.972E+00 0.247E+00 -.637E+01   0.114E-02 -.268E-02 -.490E-04
   -.435E+02 0.399E+02 -.136E+03   0.448E+02 -.396E+02 0.143E+03   -.116E+01 -.231E+00 -.626E+01   0.173E-02 0.328E-02 0.368E-03
   -.835E+01 -.402E+00 -.110E+03   0.895E+01 0.433E+00 0.117E+03   -.531E+00 -.283E-01 -.651E+01   0.255E-02 0.324E-03 0.171E-02
   0.690E+00 -.414E+02 0.608E+02   -.767E+00 0.428E+02 -.645E+02   0.671E-01 -.128E+01 0.319E+01   -.705E-03 0.232E-02 0.303E-02
   -.694E+00 0.414E+02 0.607E+02   0.771E+00 -.428E+02 -.643E+02   -.689E-01 0.128E+01 0.318E+01   0.971E-03 -.130E-02 0.494E-02
   -.807E+00 0.621E-01 0.103E+03   0.888E+00 -.667E-01 -.110E+03   -.706E-01 0.477E-02 0.628E+01   0.234E-02 -.863E-03 -.119E-03
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.779E+00 -.645E+00 0.729E+01   -.137E-02 0.780E-03 0.574E-03
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.695E+00 0.659E+00 0.733E+01   -.215E-02 -.500E-03 -.728E-03
   0.766E+01 0.470E-01 0.102E+03   -.782E+01 -.517E-01 -.109E+03   0.143E+00 0.567E-02 0.643E+01   0.322E-03 -.903E-03 0.135E-02
   -.221E+02 -.201E+02 0.106E+03   0.229E+02 0.209E+02 -.115E+03   -.693E+00 -.660E+00 0.733E+01   0.301E-02 0.947E-03 0.130E-03
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.790E+00 0.645E+00 0.730E+01   0.131E-02 -.768E-03 -.789E-05
   -.931E+01 -.887E-01 0.101E+03   0.967E+01 0.952E-01 -.109E+03   -.312E+00 -.625E-02 0.640E+01   0.813E-03 -.548E-04 0.130E-02
 -----------------------------------------------------------------------------------------------
   0.586E-01 0.503E-01 0.144E+02   0.194E-12 0.412E-12 0.131E-11   0.562E-01 -.218E-01 -.247E+01   -.144E-02 -.213E-02 0.195E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00047      5.64149      2.38463        -0.005239     -0.004768     -0.003251
     -0.00028      9.45400      2.38460         0.004454      0.001560     -0.003691
      3.82549      1.88702      2.35039        -0.005692     -0.002850      0.006686
      3.77132      5.66606      2.39940         0.004215      0.001794      0.003207
      3.77166      9.42875      2.40003        -0.000013     -0.000986      0.000528
      7.49571      1.88687      2.35035         0.006649      0.003822      0.010774
      7.55021      5.66633      2.40001        -0.000707     -0.002493      0.002191
      7.55016      9.42918      2.39934        -0.005623      0.001164      0.007047
     -0.00301     -0.08084      0.11263         0.000888     -0.001977     -0.000543
      0.00250      3.85477      0.11286         0.001742     -0.001279     -0.005837
      0.00009      7.54764     -0.01525         0.000188      0.001792      0.005857
      3.75356     -0.01045     -0.01699         0.003193      0.003144     -0.002365
      3.76321      3.78144     -0.01783         0.004474     -0.006213     -0.000198
      3.77397      7.54691     -0.00427        -0.002299      0.001280      0.000458
      7.55733     -0.00748     -0.01753        -0.003044      0.005938     -0.002600
      7.56711      3.78420     -0.01753        -0.001961      0.000781      0.002234
      7.54766      7.54829     -0.00365         0.001737     -0.001147     -0.002178
      1.85123     -0.03068      7.20039         0.001490      0.003804     -0.002089
      1.85688      3.80798      7.20284         0.002281     -0.007260     -0.000230
      1.88653      7.54995      7.18002         0.000988     -0.000703      0.005282
      5.65723     -0.01663      7.20530         0.001089      0.003688     -0.000004
      5.66379      3.78973      7.20531        -0.002882     -0.003050     -0.002832
      5.66349      7.54680      7.18739        -0.000949     -0.002708      0.001478
      9.46398     -0.03381      7.20324        -0.001562      0.002577     -0.001789
      9.47019      3.80470      7.20034        -0.003698     -0.000439     -0.001769
      9.43834      7.54624      7.18033         0.004145     -0.000531      0.002027
      1.97990      1.88816      4.86987         0.006723     -0.001054      0.006393
      1.88530      5.66233      4.77554         0.000952     -0.006561      0.000816
      1.88493      9.43350      4.77499         0.000660      0.004628     -0.000089
      5.66039      1.88667      4.84602        -0.000189      0.003105      0.001340
      5.66061      5.66003      4.79277        -0.000046     -0.008057      0.002597
      5.66069      9.43508      4.79314         0.000397      0.005911     -0.000645
      9.34108      1.88586      4.87003        -0.004673     -0.000175      0.001991
      9.43639      5.66191      4.77530        -0.002319     -0.002897     -0.002670
      9.43591      9.43321      4.77530        -0.001357      0.005574      0.001622
      0.00017      1.88689      0.13927        -0.000397      0.001658     -0.000185
     -0.00081      5.71147      0.36780         0.000659      0.004346      0.002425
      0.00123      9.38396      0.36789        -0.001007     -0.006332      0.001576
      3.80765      1.88648      0.39376        -0.002865      0.001450      0.000690
      3.79837      5.66087      0.42411        -0.000651      0.002257      0.000475
      3.79609      9.43375      0.42378         0.000162     -0.001315     -0.000063
      7.51323      1.88726      0.39379         0.002895      0.000585     -0.000560
      7.52551      5.66136      0.42371         0.000262      0.001171      0.000478
      7.52312      9.43440      0.42419        -0.000118     -0.002611      0.000060
     -0.00370     -0.07170      1.90604         0.000879     -0.005530     -0.000792
      0.00306      3.84549      1.90600        -0.000962      0.007980      0.000717
     -0.00013      7.54766      1.95183         0.000174     -0.000345      0.002000
      3.68655      0.01666      1.99498         0.001436     -0.000624     -0.000169
      3.68856      3.75648      1.99509         0.000304      0.003166      0.000329
      3.78122      7.54761      1.98940         0.000769     -0.000567     -0.002455
      7.63242      0.01733      1.99516        -0.000463     -0.003679     -0.000190
      7.63441      3.75702      1.99494        -0.000947      0.003070     -0.000527
      7.54026      7.54760      1.98936        -0.001247      0.000023     -0.002257
     -0.00012      1.88701      4.65441        -0.000744     -0.000279     -0.002684
      0.00028      5.64833      4.38400         0.001862      0.000003     -0.000536
     -0.00033      9.44696      4.38407        -0.001737      0.000237     -0.001822
      3.79905      1.88695      4.37252        -0.004688      0.000111     -0.001398
      3.78300      5.67385      4.37626        -0.004655      0.002203     -0.001125
      3.78221      9.42083      4.37609        -0.001626     -0.000560     -0.000055
      7.52204      1.88675      4.37260         0.002305     -0.000051     -0.001634
      7.53929      5.67378      4.37594         0.002594      0.001009     -0.000344
      7.53841      9.42154      4.37618         0.002680     -0.001799     -0.002073
      1.86842      1.88592      2.79304         0.002562      0.001264      0.003297
      1.89436      5.68013      2.81369        -0.002587      0.000460     -0.002206
      1.89351      9.41667      2.81358        -0.004455     -0.002733     -0.001497
      5.66054      1.88690      2.79673        -0.000167     -0.000337     -0.004838
      5.66103      5.61219      2.80028        -0.000796      0.000461     -0.001588
      5.66028      9.48302      2.80024         0.002900     -0.000441     -0.001604
      9.45271      1.88803      2.79302        -0.003954     -0.001300      0.004408
      9.42796      5.67872      2.81346         0.002825      0.002683     -0.000796
      9.42701      9.41519      2.81366         0.000799     -0.000693     -0.003074
      1.93413     -0.00559      5.19078         0.000881     -0.006483     -0.000051
      1.93580      3.78018      5.19001        -0.000226      0.007884      0.001133
      1.89362      7.54813      5.20339         0.000714      0.000875     -0.003328
      5.65909     -0.00202      5.21472        -0.000147     -0.000842      0.000411
      5.66167      3.77553      5.21494        -0.000161      0.000194      0.000106
      5.66167      7.54732      5.20460         0.000256     -0.000078     -0.000218
      9.38549     -0.00629      5.19003        -0.000646     -0.006626      0.002414
      9.38717      3.77942      5.19071        -0.000511      0.007432      0.001293
      9.42800      7.54740      5.20341         0.000098     -0.001587     -0.002948
      1.89436      1.88768      6.77270         0.000324     -0.000938     -0.000478
      1.88214      5.66156      6.77437         0.002005      0.000749     -0.002351
      1.88030      9.43469      6.77446         0.002387      0.000755     -0.000957
      5.66039      1.88669      6.78094         0.000286      0.000110     -0.000866
      5.66162      5.65979      6.77870        -0.000652      0.007031      0.001821
      5.66038      9.43505      6.77852         0.000411     -0.006845      0.002093
      9.42666      1.88620      6.77273        -0.000819      0.001523      0.001405
      9.44110      5.66074      6.77444        -0.001745     -0.002010     -0.001639
      9.43915      9.43393      6.77450        -0.002666      0.000754     -0.001599
      1.88548     -0.05382      9.16249         0.000552     -0.000448      0.000143
      1.88902      3.82886      9.16200         0.000376     -0.000412      0.000477
      1.90172      7.54697      9.15509        -0.002398      0.001333     -0.002005
      5.65858     -0.02368      9.17818         0.000686     -0.000960      0.001995
      5.66244      3.79743      9.17818        -0.000187      0.000484      0.001303
      5.66136      7.54732      9.16216         0.001639      0.000145     -0.003477
      9.43204     -0.05475      9.16218        -0.002361     -0.000184     -0.000537
      9.43564      3.82772      9.16230        -0.000118     -0.000631      0.000906
      9.42026      7.54866      9.15510         0.002798     -0.001349     -0.000131
     -0.00143      0.02527      7.55348        -0.000926     -0.002000     -0.001347
      0.00120      3.74866      7.55341        -0.001101      0.001487     -0.002947
      0.00025      7.54775      7.57215         0.002325      0.000011     -0.000349
      3.77146      0.01167      7.60562        -0.002242     -0.001980      0.000291
      3.77523      3.76150      7.60569        -0.002457      0.003288      0.000009
      3.77759      7.54778      7.59373         0.001529      0.000766     -0.002328
      7.54575      0.01232      7.60576         0.002883     -0.002856      0.000541
      7.54952      3.76189      7.60548         0.003620      0.001682      0.000839
      7.54501      7.54725      7.59366        -0.000419     -0.000626     -0.001361
 -----------------------------------------------------------------------------------
    total drift:                                0.036799      0.000037     -0.189198


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02054083 eV

  energy  without entropy=    -1173.02054083  energy(sigma->0) =    -1173.02054083
 
 d Force =-0.9387950E-06[-0.268E-05, 0.803E-06]  d Energy =-0.1811961E-05 0.873E-06
 d Force =-0.8861978E-01[-0.886E-01,-0.886E-01]  d Ewald  =-0.8861879E-01-0.992E-06


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


    POTLOK:  cpu time    2.7606: real time    2.7611


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




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


    WAVPRE:  cpu time    0.0370: real time    0.0930
    FEWALD:  cpu time    0.0031: real time    0.0037

 real space projection operators:
  total allocation   :      26258.00 KBytes
  max/ min on nodes  :       2195.97       2176.30

    ORTHCH:  cpu time    0.3499: real time    0.3557
     LOOP+:  cpu time  245.9658: real time  250.1402


--------------------------------------- Iteration     48(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3159: real time    0.3603
    SETDIJ:  cpu time    2.4038: real time    2.4414
     EDDAV:  cpu time   59.4574: real time   60.2028
       DOS:  cpu time    0.0011: real time    0.0011
    CHARGE:  cpu time    0.1229: real time    0.1232
    MIXING:  cpu time    0.0015: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time   62.3027: real time   63.1307

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) :-0.3021079E-05  (-0.2822957E-04)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566105 magnetization       0.8748628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.47812866
  -Hartree energ DENC   =    -26140.97709917
  -exchange      EXHF   =      2657.73611556
  -V(xc)+E(xc)   XCENC  =      3212.54119752
  PAW double counting   =    103456.72737832  -102504.64046414
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.74665854
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02053623 eV

  energy without entropy =    -1173.02053623  energy(sigma->0) =    -1173.02053623
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     48(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3227: real time    0.3254
    SETDIJ:  cpu time    2.4371: real time    2.4455
     EDDAV:  cpu time   57.3679: real time   58.0148
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   60.1285: real time   60.7866

 eigenvalue-minimisations  :  1880
 total energy-change (2. order) :-0.5048976E-05  (-0.2384594E-05)
 number of electron     851.9999761 magnetization       3.9999990
 augmentation part      163.9566105 magnetization       0.8748628

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57837.47812866
  -Hartree energ DENC   =    -26140.97780795
  -exchange      EXHF   =      2657.73599335
  -V(xc)+E(xc)   XCENC  =      3212.54116406
  PAW double counting   =    103456.76286440  -102504.67533866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.74641070
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02054128 eV

  energy without entropy =    -1173.02054128  energy(sigma->0) =    -1173.02054128
  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 -72.2327       2 -72.2320       3 -72.4454       4 -72.5279       5 -72.5278
       6 -72.4453       7 -72.5284       8 -72.5283       9 -72.0729      10 -72.0728
      11 -72.2689      12 -72.5178      13 -72.5177      14 -72.5214      15 -72.5181
      16 -72.5182      17 -72.5218      18 -72.4979      19 -72.4970      20 -72.5063
      21 -72.5148      22 -72.5147      23 -72.5023      24 -72.4973      25 -72.4981
      26 -72.5055      27 -72.5496      28 -72.5088      29 -72.5087      30 -72.5509
      31 -72.5178      32 -72.5179      33 -72.5491      34 -72.5090      35 -72.5080
      36 -65.0331      37 -64.1851      38 -64.1844      39 -64.2519      40 -64.2067
      41 -64.2101      42 -64.2527      43 -64.2105      44 -64.2074      45 -63.8960
      46 -63.8967      47 -63.8009      48 -64.2602      49 -64.2603      50 -64.2181
      51 -64.2608      52 -64.2598      53 -64.2204      54 -65.1984      55 -64.1513
      56 -64.1507      57 -64.3526      58 -64.1820      59 -64.1829      60 -64.3519
      61 -64.1830      62 -64.1817      63 -65.0977      64 -64.1938      65 -64.1926
      66 -64.3550      67 -64.1882      68 -64.1882      69 -65.0973      70 -64.1925
      71 -64.1940      72 -64.1809      73 -64.1800      74 -64.1703      75 -64.2019
      76 -64.2005      77 -64.1848      78 -64.1786      79 -64.1814      80 -64.1687
      81 -64.3736      82 -64.2339      83 -64.2372      84 -64.2677      85 -64.2310
      86 -64.2293      87 -64.3742      88 -64.2358      89 -64.2341      90 -64.1691
      91 -64.1612      92 -64.1594      93 -64.1503      94 -64.1505      95 -64.1741
      96 -64.1612      97 -64.1688      98 -64.1597      99 -64.1065     100 -64.1079
     101 -64.1417     102 -64.1780     103 -64.1786     104 -64.1714     105 -64.1788
     106 -64.1786     107 -64.1765
 
 
 
 E-fermi :   2.3968     XC(G=0):  -8.7454     alpha+bet :-12.3988

 Fermi energy:         2.3968476642

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5221      1.00000
      2     -58.5077      1.00000
      3     -58.5027      1.00000
      4     -58.5017      1.00000
      5     -58.5011      1.00000
      6     -58.4991      1.00000
      7     -58.4937      1.00000
      8     -58.4897      1.00000
      9     -58.4862      1.00000
     10     -58.4835      1.00000
     11     -58.4824      1.00000
     12     -58.4810      1.00000
     13     -58.4783      1.00000
     14     -58.4771      1.00000
     15     -58.4769      1.00000
     16     -58.4764      1.00000
     17     -58.4744      1.00000
     18     -58.4692      1.00000
     19     -58.4685      1.00000
     20     -58.4652      1.00000
     21     -58.4627      1.00000
     22     -58.4595      1.00000
     23     -58.4571      1.00000
     24     -58.4539      1.00000
     25     -58.4521      1.00000
     26     -58.4512      1.00000
     27     -58.4493      1.00000
     28     -58.4490      1.00000
     29     -58.4010      1.00000
     30     -58.3999      1.00000
     31     -58.2529      1.00000
     32     -58.2102      1.00000
     33     -58.2084      1.00000
     34     -58.0571      1.00000
     35     -58.0564      1.00000
     36     -33.3304      1.00000
     37     -33.3242      1.00000
     38     -33.3241      1.00000
     39     -33.3189      1.00000
     40     -33.3129      1.00000
     41     -33.3059      1.00000
     42     -33.2887      1.00000
     43     -33.2885      1.00000
     44     -33.2843      1.00000
     45     -33.2644      1.00000
     46     -33.2601      1.00000
     47     -33.2569      1.00000
     48     -33.2531      1.00000
     49     -33.2414      1.00000
     50     -33.2410      1.00000
     51     -33.2395      1.00000
     52     -33.2328      1.00000
     53     -33.2270      1.00000
     54     -33.2119      1.00000
     55     -33.2099      1.00000
     56     -33.2078      1.00000
     57     -33.1960      1.00000
     58     -33.1921      1.00000
     59     -33.1909      1.00000
     60     -33.1790      1.00000
     61     -33.1783      1.00000
     62     -33.1717      1.00000
     63     -33.1449      1.00000
     64     -33.1410      1.00000
     65     -33.1348      1.00000
     66     -33.1314      1.00000
     67     -33.1306      1.00000
     68     -33.1253      1.00000
     69     -33.1189      1.00000
     70     -33.1177      1.00000
     71     -33.1134      1.00000
     72     -33.1088      1.00000
     73     -33.1078      1.00000
     74     -33.1044      1.00000
     75     -33.1037      1.00000
     76     -33.1032      1.00000
     77     -33.1008      1.00000
     78     -33.0941      1.00000
     79     -33.0922      1.00000
     80     -33.0901      1.00000
     81     -33.0897      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0809      1.00000
     85     -33.0803      1.00000
     86     -33.0721      1.00000
     87     -33.0710      1.00000
     88     -33.0686      1.00000
     89     -33.0528      1.00000
     90     -33.0493      1.00000
     91     -33.0465      1.00000
     92     -33.0432      1.00000
     93     -33.0399      1.00000
     94     -33.0395      1.00000
     95     -33.0364      1.00000
     96     -33.0280      1.00000
     97     -33.0195      1.00000
     98     -33.0184      1.00000
     99     -33.0131      1.00000
    100     -33.0033      1.00000
    101     -33.0008      1.00000
    102     -32.9997      1.00000
    103     -32.9922      1.00000
    104     -32.9863      1.00000
    105     -32.9858      1.00000
    106     -32.9796      1.00000
    107     -32.9765      1.00000
    108     -32.9748      1.00000
    109     -32.9726      1.00000
    110     -32.9714      1.00000
    111     -32.9705      1.00000
    112     -32.9646      1.00000
    113     -32.9603      1.00000
    114     -32.9521      1.00000
    115     -32.9517      1.00000
    116     -32.9516      1.00000
    117     -32.9513      1.00000
    118     -32.9478      1.00000
    119     -32.9375      1.00000
    120     -32.9356      1.00000
    121     -32.9330      1.00000
    122     -32.9249      1.00000
    123     -32.9201      1.00000
    124     -32.9140      1.00000
    125     -32.9120      1.00000
    126     -32.9034      1.00000
    127     -32.9002      1.00000
    128     -32.8962      1.00000
    129     -32.8921      1.00000
    130     -32.8352      1.00000
    131     -32.8149      1.00000
    132     -32.8029      1.00000
    133     -32.7530      1.00000
    134     -32.7426      1.00000
    135     -32.6925      1.00000
    136     -32.6813      1.00000
    137     -32.6296      1.00000
    138     -32.6282      1.00000
    139     -32.6274      1.00000
    140     -32.6180      1.00000
    141     -17.4107      1.00000
    142     -17.1328      1.00000
    143     -17.0668      1.00000
    144     -17.0126      1.00000
    145     -16.8797      1.00000
    146     -16.8134      1.00000
    147     -16.7548      1.00000
    148     -16.7515      1.00000
    149     -16.6747      1.00000
    150     -16.6187      1.00000
    151     -16.6170      1.00000
    152     -16.5816      1.00000
    153     -16.5522      1.00000
    154     -16.4043      1.00000
    155     -16.3215      1.00000
    156     -16.3207      1.00000
    157     -16.2596      1.00000
    158     -16.2573      1.00000
    159     -16.1060      1.00000
    160     -16.0888      1.00000
    161     -16.0360      1.00000
    162     -16.0142      1.00000
    163     -16.0080      1.00000
    164     -15.9966      1.00000
    165     -15.9867      1.00000
    166     -15.9843      1.00000
    167     -15.9784      1.00000
    168     -15.9653      1.00000
    169     -15.9546      1.00000
    170     -15.9415      1.00000
    171     -15.9276      1.00000
    172     -15.9124      1.00000
    173     -15.9123      1.00000
    174     -15.9041      1.00000
    175     -15.8946      1.00000
    176     -15.8935      1.00000
    177     -15.8865      1.00000
    178     -15.8657      1.00000
    179     -15.8550      1.00000
    180     -15.8368      1.00000
    181     -15.8107      1.00000
    182     -15.7619      1.00000
    183     -15.7546      1.00000
    184     -15.7287      1.00000
    185     -15.6957      1.00000
    186     -15.6939      1.00000
    187     -15.6832      1.00000
    188     -15.6664      1.00000
    189     -15.6403      1.00000
    190     -15.6332      1.00000
    191     -15.6314      1.00000
    192     -15.6051      1.00000
    193     -15.5982      1.00000
    194     -15.5942      1.00000
    195     -15.5702      1.00000
    196     -15.5698      1.00000
    197     -15.5525      1.00000
    198     -15.5509      1.00000
    199     -15.5485      1.00000
    200     -15.5390      1.00000
    201     -15.5269      1.00000
    202     -15.5049      1.00000
    203     -15.4974      1.00000
    204     -15.4936      1.00000
    205     -15.4869      1.00000
    206     -15.4339      1.00000
    207     -15.4126      1.00000
    208     -15.4030      1.00000
    209     -15.3913      1.00000
    210     -15.3827      1.00000
    211     -15.1442      1.00000
    212     -15.0437      1.00000
    213      -3.0785      1.00000
    214      -3.0634      1.00000
    215      -3.0492      1.00000
    216      -3.0364      1.00000
    217      -3.0279      1.00000
    218      -3.0193      1.00000
    219      -2.9967      1.00000
    220      -2.9957      1.00000
    221      -2.9819      1.00000
    222      -2.9682      1.00000
    223      -2.9605      1.00000
    224      -2.9505      1.00000
    225      -2.9437      1.00000
    226      -2.9302      1.00000
    227      -2.9282      1.00000
    228      -2.9212      1.00000
    229      -2.8800      1.00000
    230      -2.8559      1.00000
    231      -2.8398      1.00000
    232      -2.8340      1.00000
    233      -2.7343      1.00000
    234      -2.7127      1.00000
    235      -2.6403      1.00000
    236      -2.6028      1.00000
    237      -2.5366      1.00000
    238      -2.4900      1.00000
    239      -2.4453      1.00000
    240      -2.4050      1.00000
    241      -2.3681      1.00000
    242      -2.3029      1.00000
    243      -2.2630      1.00000
    244      -2.2536      1.00000
    245      -2.2047      1.00000
    246      -2.1002      1.00000
    247      -2.0771      1.00000
    248      -2.0527      1.00000
    249      -2.0339      1.00000
    250      -2.0297      1.00000
    251      -1.9953      1.00000
    252      -1.9685      1.00000
    253      -1.9596      1.00000
    254      -1.9499      1.00000
    255      -1.9454      1.00000
    256      -1.9343      1.00000
    257      -1.9325      1.00000
    258      -1.9225      1.00000
    259      -1.9113      1.00000
    260      -1.9076      1.00000
    261      -1.8917      1.00000
    262      -1.8837      1.00000
    263      -1.8800      1.00000
    264      -1.8738      1.00000
    265      -1.8464      1.00000
    266      -1.8334      1.00000
    267      -1.8108      1.00000
    268      -1.8107      1.00000
    269      -1.8079      1.00000
    270      -1.7563      1.00000
    271      -1.7297      1.00000
    272      -1.6823      1.00000
    273      -1.6610      1.00000
    274      -1.6606      1.00000
    275      -1.6180      1.00000
    276      -1.5259      1.00000
    277      -1.5201      1.00000
    278      -1.4870      1.00000
    279      -1.4822      1.00000
    280      -1.4690      1.00000
    281      -1.4670      1.00000
    282      -1.4264      1.00000
    283      -1.4144      1.00000
    284      -1.3991      1.00000
    285      -1.3629      1.00000
    286      -1.3575      1.00000
    287      -1.3182      1.00000
    288      -1.3137      1.00000
    289      -1.2975      1.00000
    290      -1.2834      1.00000
    291      -1.2809      1.00000
    292      -1.2577      1.00000
    293      -1.2360      1.00000
    294      -1.2201      1.00000
    295      -1.2162      1.00000
    296      -1.2149      1.00000
    297      -1.1947      1.00000
    298      -1.1736      1.00000
    299      -1.1730      1.00000
    300      -1.1539      1.00000
    301      -1.1444      1.00000
    302      -1.1300      1.00000
    303      -1.1284      1.00000
    304      -1.1236      1.00000
    305      -1.1206      1.00000
    306      -1.0952      1.00000
    307      -1.0948      1.00000
    308      -1.0909      1.00000
    309      -1.0876      1.00000
    310      -1.0550      1.00000
    311      -1.0541      1.00000
    312      -1.0461      1.00000
    313      -1.0328      1.00000
    314      -1.0320      1.00000
    315      -1.0063      1.00000
    316      -1.0046      1.00000
    317      -0.9985      1.00000
    318      -0.9624      1.00000
    319      -0.9308      1.00000
    320      -0.8640      1.00000
    321      -0.8378      1.00000
    322      -0.8294      1.00000
    323      -0.8289      1.00000
    324      -0.7400      1.00000
    325      -0.7262      1.00000
    326      -0.7255      1.00000
    327      -0.5164      1.00000
    328      -0.5056      1.00000
    329      -0.4820      1.00000
    330      -0.3894      1.00000
    331      -0.2983      1.00000
    332      -0.2530      1.00000
    333      -0.2479      1.00000
    334      -0.2296      1.00000
    335      -0.1846      1.00000
    336      -0.1733      1.00000
    337      -0.1474      1.00000
    338      -0.1462      1.00000
    339      -0.1325      1.00000
    340      -0.1324      1.00000
    341      -0.1301      1.00000
    342      -0.1249      1.00000
    343      -0.1241      1.00000
    344      -0.1081      1.00000
    345      -0.0999      1.00000
    346      -0.0321      1.00000
    347      -0.0034      1.00000
    348       0.0044      1.00000
    349       0.0440      1.00000
    350       0.1126      1.00000
    351       0.2097      1.00000
    352       0.3086      1.00000
    353       0.3279      1.00000
    354       0.3683      1.00000
    355       0.3753      1.00000
    356       0.3881      1.00000
    357       0.4121      1.00000
    358       0.4160      1.00000
    359       0.4498      1.00000
    360       0.4530      1.00000
    361       0.4537      1.00000
    362       0.4641      1.00000
    363       0.4851      1.00000
    364       0.5115      1.00000
    365       0.5307      1.00000
    366       0.5372      1.00000
    367       0.5474      1.00000
    368       0.5663      1.00000
    369       0.6048      1.00000
    370       0.6420      1.00000
    371       0.6511      1.00000
    372       0.6824      1.00000
    373       0.6947      1.00000
    374       0.7422      1.00000
    375       0.7486      1.00000
    376       0.7850      1.00000
    377       0.8622      1.00000
    378       0.8648      1.00000
    379       0.9679      1.00000
    380       1.0117      1.00000
    381       1.0690      1.00000
    382       1.0888      1.00000
    383       1.0951      1.00000
    384       1.1083      1.00000
    385       1.1530      1.00000
    386       1.1727      1.00000
    387       1.1772      1.00000
    388       1.2168      1.00000
    389       1.2410      1.00000
    390       1.2525      1.00000
    391       1.2579      1.00000
    392       1.2598      1.00000
    393       1.2683      1.00000
    394       1.2782      1.00000
    395       1.2837      1.00000
    396       1.3045      1.00000
    397       1.3064      1.00000
    398       1.3250      1.00000
    399       1.3454      1.00000
    400       1.3696      1.00000
    401       1.3732      1.00000
    402       1.3781      1.00000
    403       1.4067      1.00000
    404       1.4176      1.00000
    405       1.4253      1.00000
    406       1.4445      1.00000
    407       1.4544      1.00000
    408       1.4547      1.00000
    409       1.5010      1.00000
    410       1.5240      1.00000
    411       1.5632      1.00000
    412       1.6366      1.00000
    413       1.6547      1.00000
    414       1.6724      1.00000
    415       1.7560      1.00000
    416       1.8394      1.00000
    417       1.8642      1.00000
    418       1.8678      1.00000
    419       1.8932      1.00000
    420       1.9086      1.00000
    421       1.9138      1.00000
    422       1.9445      1.00000
    423       2.0025      1.00000
    424       2.0100      1.00000
    425       2.0269      1.00000
    426       2.0306      1.00000
    427       2.0386      1.00000
    428       2.0472      1.00000
    429       5.9130      0.00000
    430       6.2812      0.00000
    431       6.3518      0.00000
    432       6.7148      0.00000
    433       6.8152      0.00000
    434       6.8415      0.00000
    435       6.8453      0.00000
    436       6.8893      0.00000
    437       6.9076      0.00000
    438       6.9116      0.00000
    439       6.9135      0.00000
    440       6.9258      0.00000
    441       7.0018      0.00000
    442       7.0057      0.00000
    443       7.0299      0.00000
    444       7.0351      0.00000
    445       7.0369      0.00000
    446       7.0479      0.00000
    447       7.0731      0.00000
    448       7.0898      0.00000
    449       7.1111      0.00000
    450       7.1189      0.00000
    451       7.1222      0.00000
    452       7.1300      0.00000
    453       7.1438      0.00000
    454       7.1572      0.00000
    455       7.1920      0.00000
    456       7.2054      0.00000
    457       7.2086      0.00000
    458       7.2162      0.00000
    459       7.2186      0.00000
    460       7.2578      0.00000
    461       7.2622      0.00000
    462       7.2722      0.00000
    463       7.2933      0.00000
    464       7.3200      0.00000
    465       7.3378      0.00000
    466       7.3420      0.00000
    467       7.3500      0.00000
    468       7.3823      0.00000
    469       7.3873      0.00000
    470       7.4302      0.00000
    471       7.4398      0.00000
    472       7.4406      0.00000
    473       7.4569      0.00000
    474       7.4574      0.00000
    475       7.4619      0.00000
    476       7.4658      0.00000
    477       7.4694      0.00000
    478       7.4804      0.00000
    479       7.4924      0.00000
    480       7.4957      0.00000
    481       7.5165      0.00000
    482       7.5283      0.00000
    483       7.5315      0.00000
    484       7.5379      0.00000
    485       7.5465      0.00000
    486       7.5705      0.00000
    487       7.6182      0.00000
    488       7.6268      0.00000
    489       7.6679      0.00000
    490       7.6789      0.00000
    491       7.7137      0.00000
    492       7.7255      0.00000
    493       7.7654      0.00000
    494       7.7658      0.00000
    495       7.7863      0.00000
    496       7.8058      0.00000
    497       7.8380      0.00000
    498       7.8651      0.00000
    499       7.8766      0.00000
    500       7.9043      0.00000
    501       7.9080      0.00000
    502       7.9448      0.00000
    503       7.9661      0.00000
    504       7.9814      0.00000
    505       7.9872      0.00000
    506       8.0395      0.00000
    507       8.0568      0.00000
    508       8.1549      0.00000
    509       8.1825      0.00000
    510       8.1860      0.00000
    511       8.2423      0.00000
    512       8.2566      0.00000
    513       8.3104      0.00000
    514       8.3477      0.00000
    515       8.3561      0.00000
    516       8.3629      0.00000
    517       8.3931      0.00000
    518       8.3954      0.00000
    519       8.4012      0.00000
    520       8.4083      0.00000
    521       8.4180      0.00000
    522       8.4346      0.00000
    523       8.4698      0.00000
    524       8.4892      0.00000
    525       8.4955      0.00000
    526       8.5249      0.00000
    527       8.5403      0.00000
    528       8.6128      0.00000
    529       8.6375      0.00000
    530       8.6404      0.00000
    531       8.6859      0.00000
    532       8.7359      0.00000
    533       8.7699      0.00000
    534       8.7741      0.00000
    535       8.8388      0.00000
    536       8.9147      0.00000
    537       9.0742      0.00000
    538       9.0844      0.00000
    539       9.0999      0.00000
    540       9.1362      0.00000
    541       9.1403      0.00000
    542       9.2092      0.00000
    543       9.2103      0.00000
    544       9.2526      0.00000
    545       9.2562      0.00000
    546       9.5866      0.00000
    547       9.6383      0.00000
    548       9.6861      0.00000
    549       9.7391      0.00000
    550       9.7428      0.00000
    551       9.7606      0.00000
    552       9.7696      0.00000
    553       9.7999      0.00000
    554       9.8225      0.00000
    555       9.8406      0.00000
    556       9.8416      0.00000
    557       9.8555      0.00000
    558       9.8903      0.00000
    559       9.9438      0.00000
    560       9.9885      0.00000
    561       9.9899      0.00000
    562      10.0306      0.00000
    563      10.0360      0.00000
    564      10.0489      0.00000
    565      10.0620      0.00000
    566      10.0818      0.00000
    567      10.1060      0.00000
    568      10.1486      0.00000
 Fermi energy:         2.3968476642

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5505      1.00000
      2     -58.5498      1.00000
      3     -58.5247      1.00000
      4     -58.5086      1.00000
      5     -58.5029      1.00000
      6     -58.5023      1.00000
      7     -58.4952      1.00000
      8     -58.4913      1.00000
      9     -58.4874      1.00000
     10     -58.4849      1.00000
     11     -58.4848      1.00000
     12     -58.4818      1.00000
     13     -58.4793      1.00000
     14     -58.4785      1.00000
     15     -58.4784      1.00000
     16     -58.4781      1.00000
     17     -58.4756      1.00000
     18     -58.4707      1.00000
     19     -58.4702      1.00000
     20     -58.4673      1.00000
     21     -58.4638      1.00000
     22     -58.4617      1.00000
     23     -58.4599      1.00000
     24     -58.4560      1.00000
     25     -58.4542      1.00000
     26     -58.4536      1.00000
     27     -58.4519      1.00000
     28     -58.4511      1.00000
     29     -58.4407      1.00000
     30     -58.4406      1.00000
     31     -58.2544      1.00000
     32     -58.2080      1.00000
     33     -58.2064      1.00000
     34     -58.0882      1.00000
     35     -58.0877      1.00000
     36     -33.3399      1.00000
     37     -33.3320      1.00000
     38     -33.3267      1.00000
     39     -33.3265      1.00000
     40     -33.3183      1.00000
     41     -33.3162      1.00000
     42     -33.3114      1.00000
     43     -33.2929      1.00000
     44     -33.2882      1.00000
     45     -33.2686      1.00000
     46     -33.2667      1.00000
     47     -33.2644      1.00000
     48     -33.2630      1.00000
     49     -33.2487      1.00000
     50     -33.2477      1.00000
     51     -33.2433      1.00000
     52     -33.2399      1.00000
     53     -33.2395      1.00000
     54     -33.2196      1.00000
     55     -33.2194      1.00000
     56     -33.2100      1.00000
     57     -33.2036      1.00000
     58     -33.2010      1.00000
     59     -33.1978      1.00000
     60     -33.1877      1.00000
     61     -33.1823      1.00000
     62     -33.1781      1.00000
     63     -33.1656      1.00000
     64     -33.1457      1.00000
     65     -33.1417      1.00000
     66     -33.1384      1.00000
     67     -33.1376      1.00000
     68     -33.1329      1.00000
     69     -33.1310      1.00000
     70     -33.1260      1.00000
     71     -33.1193      1.00000
     72     -33.1166      1.00000
     73     -33.1117      1.00000
     74     -33.1100      1.00000
     75     -33.1099      1.00000
     76     -33.1086      1.00000
     77     -33.1076      1.00000
     78     -33.1050      1.00000
     79     -33.0977      1.00000
     80     -33.0968      1.00000
     81     -33.0960      1.00000
     82     -33.0936      1.00000
     83     -33.0931      1.00000
     84     -33.0919      1.00000
     85     -33.0879      1.00000
     86     -33.0850      1.00000
     87     -33.0800      1.00000
     88     -33.0784      1.00000
     89     -33.0593      1.00000
     90     -33.0556      1.00000
     91     -33.0531      1.00000
     92     -33.0500      1.00000
     93     -33.0491      1.00000
     94     -33.0420      1.00000
     95     -33.0414      1.00000
     96     -33.0372      1.00000
     97     -33.0360      1.00000
     98     -33.0275      1.00000
     99     -33.0252      1.00000
    100     -33.0192      1.00000
    101     -33.0073      1.00000
    102     -33.0064      1.00000
    103     -32.9967      1.00000
    104     -32.9950      1.00000
    105     -32.9916      1.00000
    106     -32.9914      1.00000
    107     -32.9879      1.00000
    108     -32.9816      1.00000
    109     -32.9808      1.00000
    110     -32.9775      1.00000
    111     -32.9759      1.00000
    112     -32.9701      1.00000
    113     -32.9653      1.00000
    114     -32.9629      1.00000
    115     -32.9594      1.00000
    116     -32.9580      1.00000
    117     -32.9572      1.00000
    118     -32.9570      1.00000
    119     -32.9472      1.00000
    120     -32.9412      1.00000
    121     -32.9366      1.00000
    122     -32.9295      1.00000
    123     -32.9206      1.00000
    124     -32.9166      1.00000
    125     -32.9163      1.00000
    126     -32.9138      1.00000
    127     -32.9063      1.00000
    128     -32.9059      1.00000
    129     -32.9001      1.00000
    130     -32.8355      1.00000
    131     -32.8140      1.00000
    132     -32.8029      1.00000
    133     -32.7645      1.00000
    134     -32.7573      1.00000
    135     -32.7167      1.00000
    136     -32.7017      1.00000
    137     -32.6539      1.00000
    138     -32.6517      1.00000
    139     -32.6439      1.00000
    140     -32.6334      1.00000
    141     -17.2058      1.00000
    142     -16.8386      1.00000
    143     -16.8257      1.00000
    144     -16.8033      1.00000
    145     -16.7480      1.00000
    146     -16.6192      1.00000
    147     -16.5903      1.00000
    148     -16.5859      1.00000
    149     -16.5447      1.00000
    150     -16.5249      1.00000
    151     -16.4538      1.00000
    152     -16.3059      1.00000
    153     -16.3052      1.00000
    154     -16.2470      1.00000
    155     -16.1764      1.00000
    156     -16.0958      1.00000
    157     -16.0071      1.00000
    158     -16.0022      1.00000
    159     -15.9951      1.00000
    160     -15.9769      1.00000
    161     -15.9754      1.00000
    162     -15.9636      1.00000
    163     -15.9597      1.00000
    164     -15.9584      1.00000
    165     -15.9445      1.00000
    166     -15.9293      1.00000
    167     -15.9253      1.00000
    168     -15.9191      1.00000
    169     -15.9060      1.00000
    170     -15.9035      1.00000
    171     -15.8960      1.00000
    172     -15.8891      1.00000
    173     -15.8841      1.00000
    174     -15.8763      1.00000
    175     -15.8640      1.00000
    176     -15.8218      1.00000
    177     -15.8070      1.00000
    178     -15.7454      1.00000
    179     -15.7395      1.00000
    180     -15.7132      1.00000
    181     -15.6947      1.00000
    182     -15.6848      1.00000
    183     -15.6730      1.00000
    184     -15.6599      1.00000
    185     -15.6272      1.00000
    186     -15.6248      1.00000
    187     -15.6043      1.00000
    188     -15.5968      1.00000
    189     -15.5939      1.00000
    190     -15.5781      1.00000
    191     -15.5599      1.00000
    192     -15.5568      1.00000
    193     -15.5514      1.00000
    194     -15.5413      1.00000
    195     -15.5363      1.00000
    196     -15.5234      1.00000
    197     -15.5129      1.00000
    198     -15.4944      1.00000
    199     -15.4909      1.00000
    200     -15.4732      1.00000
    201     -15.4692      1.00000
    202     -15.4225      1.00000
    203     -15.4111      1.00000
    204     -15.3849      1.00000
    205     -15.3757      1.00000
    206     -15.3745      1.00000
    207     -15.0315      1.00000
    208     -15.0157      1.00000
    209     -14.8143      1.00000
    210     -14.6276      1.00000
    211     -14.6121      1.00000
    212     -14.4912      1.00000
    213      -3.0527      1.00000
    214      -3.0442      1.00000
    215      -3.0303      1.00000
    216      -3.0235      1.00000
    217      -3.0222      1.00000
    218      -3.0101      1.00000
    219      -2.9845      1.00000
    220      -2.9770      1.00000
    221      -2.9742      1.00000
    222      -2.9499      1.00000
    223      -2.9487      1.00000
    224      -2.9353      1.00000
    225      -2.9202      1.00000
    226      -2.9139      1.00000
    227      -2.8879      1.00000
    228      -2.8646      1.00000
    229      -2.8358      1.00000
    230      -2.8222      1.00000
    231      -2.8079      1.00000
    232      -2.7110      1.00000
    233      -2.7063      1.00000
    234      -2.5692      1.00000
    235      -2.5500      1.00000
    236      -2.4308      1.00000
    237      -2.3861      1.00000
    238      -2.3847      1.00000
    239      -2.3839      1.00000
    240      -2.3772      1.00000
    241      -2.2846      1.00000
    242      -2.2266      1.00000
    243      -2.2264      1.00000
    244      -2.2213      1.00000
    245      -2.0878      1.00000
    246      -2.0303      1.00000
    247      -1.9882      1.00000
    248      -1.9531      1.00000
    249      -1.9471      1.00000
    250      -1.9467      1.00000
    251      -1.9386      1.00000
    252      -1.9266      1.00000
    253      -1.9240      1.00000
    254      -1.9193      1.00000
    255      -1.9102      1.00000
    256      -1.9062      1.00000
    257      -1.9021      1.00000
    258      -1.8800      1.00000
    259      -1.8797      1.00000
    260      -1.8436      1.00000
    261      -1.8171      1.00000
    262      -1.8154      1.00000
    263      -1.8147      1.00000
    264      -1.7981      1.00000
    265      -1.7685      1.00000
    266      -1.7578      1.00000
    267      -1.7337      1.00000
    268      -1.6895      1.00000
    269      -1.6588      1.00000
    270      -1.6534      1.00000
    271      -1.6348      1.00000
    272      -1.6316      1.00000
    273      -1.6226      1.00000
    274      -1.5050      1.00000
    275      -1.4550      1.00000
    276      -1.4357      1.00000
    277      -1.4074      1.00000
    278      -1.3781      1.00000
    279      -1.3700      1.00000
    280      -1.3530      1.00000
    281      -1.3329      1.00000
    282      -1.3180      1.00000
    283      -1.2876      1.00000
    284      -1.2867      1.00000
    285      -1.2743      1.00000
    286      -1.2695      1.00000
    287      -1.2556      1.00000
    288      -1.2454      1.00000
    289      -1.2303      1.00000
    290      -1.2223      1.00000
    291      -1.2191      1.00000
    292      -1.2153      1.00000
    293      -1.1930      1.00000
    294      -1.1802      1.00000
    295      -1.1672      1.00000
    296      -1.1456      1.00000
    297      -1.1431      1.00000
    298      -1.1372      1.00000
    299      -1.1216      1.00000
    300      -1.1179      1.00000
    301      -1.0855      1.00000
    302      -1.0800      1.00000
    303      -1.0794      1.00000
    304      -1.0695      1.00000
    305      -1.0427      1.00000
    306      -1.0388      1.00000
    307      -1.0378      1.00000
    308      -1.0280      1.00000
    309      -1.0137      1.00000
    310      -1.0062      1.00000
    311      -0.9953      1.00000
    312      -0.9886      1.00000
    313      -0.9307      1.00000
    314      -0.9126      1.00000
    315      -0.9102      1.00000
    316      -0.8848      1.00000
    317      -0.8650      1.00000
    318      -0.8225      1.00000
    319      -0.8201      1.00000
    320      -0.7620      1.00000
    321      -0.7371      1.00000
    322      -0.6912      1.00000
    323      -0.5873      1.00000
    324      -0.5719      1.00000
    325      -0.5585      1.00000
    326      -0.3490      1.00000
    327      -0.2707      1.00000
    328      -0.2465      1.00000
    329      -0.2400      1.00000
    330      -0.2179      1.00000
    331      -0.2089      1.00000
    332      -0.1815      1.00000
    333      -0.1662      1.00000
    334      -0.1366      1.00000
    335      -0.1296      1.00000
    336      -0.1272      1.00000
    337      -0.1229      1.00000
    338      -0.1218      1.00000
    339      -0.1163      1.00000
    340      -0.0978      1.00000
    341      -0.0354      1.00000
    342      -0.0150      1.00000
    343       0.0188      1.00000
    344       0.0401      1.00000
    345       0.0944      1.00000
    346       0.1594      1.00000
    347       0.2067      1.00000
    348       0.3382      1.00000
    349       0.3800      1.00000
    350       0.3977      1.00000
    351       0.4265      1.00000
    352       0.4467      1.00000
    353       0.4489      1.00000
    354       0.4514      1.00000
    355       0.4520      1.00000
    356       0.4690      1.00000
    357       0.4872      1.00000
    358       0.4918      1.00000
    359       0.5381      1.00000
    360       0.5453      1.00000
    361       0.5561      1.00000
    362       0.5703      1.00000
    363       0.5891      1.00000
    364       0.6195      1.00000
    365       0.6685      1.00000
    366       0.6965      1.00000
    367       0.7152      1.00000
    368       0.7174      1.00000
    369       0.7889      1.00000
    370       0.7944      1.00000
    371       0.7974      1.00000
    372       0.8672      1.00000
    373       0.8719      1.00000
    374       0.9299      1.00000
    375       0.9697      1.00000
    376       1.0773      1.00000
    377       1.0994      1.00000
    378       1.1393      1.00000
    379       1.1679      1.00000
    380       1.1730      1.00000
    381       1.1762      1.00000
    382       1.2008      1.00000
    383       1.2362      1.00000
    384       1.2607      1.00000
    385       1.2621      1.00000
    386       1.2641      1.00000
    387       1.2712      1.00000
    388       1.2830      1.00000
    389       1.2998      1.00000
    390       1.3213      1.00000
    391       1.3236      1.00000
    392       1.3291      1.00000
    393       1.3306      1.00000
    394       1.3592      1.00000
    395       1.3767      1.00000
    396       1.3805      1.00000
    397       1.3903      1.00000
    398       1.4156      1.00000
    399       1.4532      1.00000
    400       1.4724      1.00000
    401       1.4768      1.00000
    402       1.5095      1.00000
    403       1.5464      1.00000
    404       1.5517      1.00000
    405       1.5825      1.00000
    406       1.5977      1.00000
    407       1.6269      1.00000
    408       1.6925      1.00000
    409       1.7014      1.00000
    410       1.7243      1.00000
    411       1.7771      1.00000
    412       1.8532      1.00000
    413       1.8658      1.00000
    414       1.9086      1.00000
    415       1.9125      1.00000
    416       1.9215      1.00000
    417       2.0001      1.00000
    418       2.0052      1.00000
    419       2.0130      1.00000
    420       2.0469      1.00000
    421       2.0939      1.00000
    422       2.0984      1.00000
    423       2.1209      1.00000
    424       2.1463      1.00000
    425       4.6884      0.00000
    426       4.7194      0.00000
    427       4.7580      0.00000
    428       4.7810      0.00000
    429       5.9117      0.00000
    430       6.2694      0.00000
    431       6.3730      0.00000
    432       6.7140      0.00000
    433       6.8096      0.00000
    434       6.8370      0.00000
    435       6.8513      0.00000
    436       6.8854      0.00000
    437       6.9090      0.00000
    438       6.9247      0.00000
    439       6.9258      0.00000
    440       6.9282      0.00000
    441       6.9963      0.00000
    442       7.0217      0.00000
    443       7.0278      0.00000
    444       7.0298      0.00000
    445       7.0422      0.00000
    446       7.0592      0.00000
    447       7.0800      0.00000
    448       7.0902      0.00000
    449       7.1164      0.00000
    450       7.1329      0.00000
    451       7.1339      0.00000
    452       7.1514      0.00000
    453       7.1566      0.00000
    454       7.1574      0.00000
    455       7.1927      0.00000
    456       7.2062      0.00000
    457       7.2172      0.00000
    458       7.2618      0.00000
    459       7.2627      0.00000
    460       7.2644      0.00000
    461       7.2714      0.00000
    462       7.2865      0.00000
    463       7.2879      0.00000
    464       7.3193      0.00000
    465       7.3406      0.00000
    466       7.3454      0.00000
    467       7.3474      0.00000
    468       7.3777      0.00000
    469       7.3919      0.00000
    470       7.4236      0.00000
    471       7.4410      0.00000
    472       7.4490      0.00000
    473       7.4596      0.00000
    474       7.4620      0.00000
    475       7.4661      0.00000
    476       7.4930      0.00000
    477       7.4966      0.00000
    478       7.5026      0.00000
    479       7.5084      0.00000
    480       7.5101      0.00000
    481       7.5146      0.00000
    482       7.5211      0.00000
    483       7.5388      0.00000
    484       7.5640      0.00000
    485       7.5720      0.00000
    486       7.6020      0.00000
    487       7.6610      0.00000
    488       7.6783      0.00000
    489       7.7072      0.00000
    490       7.7341      0.00000
    491       7.7637      0.00000
    492       7.7667      0.00000
    493       7.7681      0.00000
    494       7.7870      0.00000
    495       7.7890      0.00000
    496       7.8662      0.00000
    497       7.8733      0.00000
    498       7.8963      0.00000
    499       7.9046      0.00000
    500       7.9101      0.00000
    501       7.9188      0.00000
    502       7.9472      0.00000
    503       7.9954      0.00000
    504       8.0108      0.00000
    505       8.0504      0.00000
    506       8.0634      0.00000
    507       8.1577      0.00000
    508       8.1915      0.00000
    509       8.2066      0.00000
    510       8.2628      0.00000
    511       8.2633      0.00000
    512       8.3114      0.00000
    513       8.3293      0.00000
    514       8.3533      0.00000
    515       8.3543      0.00000
    516       8.3622      0.00000
    517       8.3972      0.00000
    518       8.4026      0.00000
    519       8.4055      0.00000
    520       8.4184      0.00000
    521       8.4241      0.00000
    522       8.4420      0.00000
    523       8.4717      0.00000
    524       8.4903      0.00000
    525       8.4965      0.00000
    526       8.5352      0.00000
    527       8.6155      0.00000
    528       8.6215      0.00000
    529       8.6644      0.00000
    530       8.6704      0.00000
    531       8.6889      0.00000
    532       8.7461      0.00000
    533       8.7763      0.00000
    534       8.7800      0.00000
    535       8.8471      0.00000
    536       8.9207      0.00000
    537       9.0734      0.00000
    538       9.0881      0.00000
    539       9.1138      0.00000
    540       9.1372      0.00000
    541       9.1406      0.00000
    542       9.2111      0.00000
    543       9.2193      0.00000
    544       9.2566      0.00000
    545       9.2851      0.00000
    546       9.6020      0.00000
    547       9.6380      0.00000
    548       9.7000      0.00000
    549       9.7456      0.00000
    550       9.7609      0.00000
    551       9.7712      0.00000
    552       9.7801      0.00000
    553       9.8127      0.00000
    554       9.8279      0.00000
    555       9.8443      0.00000
    556       9.8450      0.00000
    557       9.8549      0.00000
    558       9.8941      0.00000
    559       9.9606      0.00000
    560       9.9997      0.00000
    561      10.0139      0.00000
    562      10.0387      0.00000
    563      10.0419      0.00000
    564      10.0519      0.00000
    565      10.0669      0.00000
    566      10.0848      0.00000
    567      10.1090      0.00000
    568      10.1514      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
 -4.751 -19.270   0.013   0.011  -0.000  -0.016  -0.011   0.000
-19.270   7.225   0.007   0.003  -0.000   0.002   0.002  -0.000
  0.013   0.007 -23.173   0.012  -0.000   7.563  -0.009   0.000
  0.011   0.003   0.012 -23.234  -0.000  -0.009   7.606   0.000
 -0.000  -0.000  -0.000  -0.000 -23.244   0.000   0.000   7.613
 -0.016   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.606   0.000   0.004   6.362  -0.000
  0.000  -0.000   0.000   0.000   7.613  -0.000  -0.000   6.355
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011  -0.000   0.011   0.002   0.000
 -0.000  -0.000  -0.000  -0.000   0.013   0.000   0.000  -0.009
  0.006   0.008   0.028   0.014  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.023  -0.013  -0.000   0.013   0.003   0.000
 pseudopotential strength for first ion, spin component:           2
 -4.753 -19.267   0.015   0.012  -0.000  -0.017  -0.011   0.000
-19.267   7.222   0.006   0.002  -0.000   0.002   0.002  -0.000
  0.015   0.006 -23.171   0.012  -0.000   7.563  -0.009   0.000
  0.012   0.002   0.012 -23.234  -0.000  -0.009   7.605   0.000
 -0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.017   0.002   7.563  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
  0.000  -0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012  -0.000   0.013   0.003   0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.014   0.008   0.000   0.008  -0.007  -0.000
 -0.000  -0.000  -0.000  -0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014  -0.000   0.015   0.004   0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000   0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000   0.000  -0.037  -0.002   0.000  -0.002   0.188  -0.195  -0.000  -0.152   0.001  -0.116   0.118
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.011
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013  -0.000   0.056  -0.000   0.003  -0.012
  0.000   0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.084   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.037  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.428   0.067   0.001   0.143  -0.001   0.269  -0.039
  0.000  -0.002   0.001  -0.083  -0.000   0.006   0.193   0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
  0.000   0.000  -0.000  -0.000  -0.084  -0.000   0.000   0.207  -0.002   0.001  -0.000   0.319  -0.000  -0.001  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.822  -0.003   0.003   0.191   0.010  -1.672   0.002  -0.002
  0.015   0.188  -0.069  -0.005   0.000  -0.428  -0.036   0.001  -0.003   3.896  -0.255  -0.002  -0.517   0.002  -2.420   0.146
 -0.007  -0.195   0.014   0.013  -0.000   0.067   0.033  -0.000   0.003  -0.255   8.558   0.002   0.235  -0.002   0.144  -5.552
 -0.000  -0.000   0.000  -0.000   0.051   0.001  -0.000   0.319   0.191  -0.002   0.002   3.292   0.002  -0.119   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.143   0.275  -0.000   0.010  -0.517   0.235   0.002   9.912  -0.007   0.328  -0.141
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.001  -1.672   0.002  -0.002  -0.119  -0.007   0.993  -0.001   0.001
 -0.013  -0.116   0.061   0.003  -0.000   0.269   0.024  -0.000   0.002  -2.420   0.144   0.001   0.328  -0.001   1.524  -0.090
  0.007   0.118  -0.011  -0.012   0.000  -0.039  -0.018   0.000  -0.002   0.146  -5.552  -0.002  -0.141   0.001  -0.090   3.647
  0.000  -0.000  -0.000   0.000  -0.047  -0.000   0.000  -0.211  -0.120   0.001  -0.002  -2.089  -0.001   0.076  -0.001   0.001
  0.019   0.084  -0.025  -0.050   0.000  -0.091  -0.194   0.000  -0.007   0.328  -0.141  -0.001  -6.524   0.005  -0.217   0.089
 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   0.006  -0.000   0.000   0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.654  10.194
    2        2.226   6.313   1.654  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.167
    5        2.230   6.319   1.618  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.319   1.618  10.167
    8        2.230   6.319   1.618  10.167
    9        2.240   6.331   1.690  10.261
   10        2.240   6.331   1.690  10.261
   11        2.238   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.164
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.621  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.174
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.618  10.167
   35        2.229   6.319   1.618  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.547   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.128
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.131
   66        1.577   3.563   0.000   5.140
   67        1.576   3.548   0.000   5.124
   68        1.576   3.548   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.546   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.546   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.125
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.121
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.744 475.652  57.034 724.430



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.001
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.748   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.002   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1212: real time    0.1216
    FORLOC:  cpu time    0.0325: real time    0.0338
    FORHF :  cpu time  113.2103: real time  114.1417
    FORNL :  cpu time    0.7917: real time    0.7920
    STRESS:  cpu time    2.3923: real time    2.3936
    FORCOR:  cpu time    0.3451: real time    0.3491
    FORHAR:  cpu time    0.0460: real time    0.0462
    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  -21675.35317-21529.36246-14633.28602    -1.71208     0.11438     4.43622
  Hartree  7186.54777  7210.52649 11743.90006    -0.86191     0.04088     2.43063
  E(xc)   -3309.34827 -3309.56278 -3308.26199    -0.00152     0.00019     0.00529
  Local     166.11645    34.43411-11324.28176     2.49292    -0.15413    -6.85997
  n-local -1025.24684 -1019.68688 -1022.50353     0.00703    -0.00253    -0.08314
  augment  2313.43387  2309.62622  2305.16439    -0.00632     0.00131     0.04021
  Kinetic 15846.84758 15812.38968 15745.08422     0.09119     0.00400     0.09221
  Fock    -2678.05155 -2678.73944 -2680.32658     0.01850    -0.02406    -0.06069
  -------------------------------------------------------------------------------------
  Total      -5.81094    -1.13183    -5.26800     0.02781    -0.01997     0.00077
  in kB      -7.58263    -1.47691    -6.87415     0.03629    -0.02605     0.00100
  external pressure =       -5.31 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
 -----------------------------------------------------------------------------------------------
   0.130E+00 0.108E+03 -.377E+02   -.134E+00 -.107E+03 0.381E+02   0.598E-04 -.118E+01 -.397E+00   0.803E-03 0.198E-02 -.461E-03
   -.173E+00 -.108E+03 -.377E+02   0.176E+00 0.107E+03 0.381E+02   0.215E-02 0.118E+01 -.399E+00   -.933E-03 -.165E-02 -.937E-03
   0.134E+03 0.227E+00 -.228E+02   -.134E+03 -.222E+00 0.225E+02   0.368E+00 0.820E-02 -.358E+00   0.893E-03 0.610E-03 -.782E-05
   0.233E+02 0.490E+02 0.118E+00   -.234E+02 -.488E+02 -.146E+00   -.107E+00 0.186E+00 0.701E-01   -.646E-04 0.334E-03 -.817E-03
   0.232E+02 -.487E+02 0.315E+00   -.233E+02 0.485E+02 -.330E+00   -.910E-01 -.183E+00 0.757E-01   0.650E-03 0.126E-03 -.190E-03
   -.135E+03 -.275E+00 -.229E+02   0.134E+03 0.275E+00 0.226E+02   -.364E+00 -.726E-02 -.359E+00   -.801E-03 0.159E-03 -.622E-03
   -.231E+02 0.487E+02 0.349E+00   0.232E+02 -.486E+02 -.361E+00   0.100E+00 0.185E+00 0.771E-01   -.241E-03 0.722E-03 -.321E-03
   -.233E+02 -.490E+02 0.353E-01   0.233E+02 0.488E+02 -.591E-01   0.109E+00 -.185E+00 0.694E-01   0.459E-03 -.450E-03 -.118E-02
   0.189E+00 -.202E+03 -.981E+02   -.210E+00 0.202E+03 0.997E+02   0.424E-02 -.900E+00 0.252E+01   0.364E-03 -.947E-03 0.129E-02
   -.992E-01 0.202E+03 -.980E+02   0.119E+00 -.202E+03 0.996E+02   0.189E-03 0.899E+00 0.252E+01   0.606E-05 0.131E-02 0.171E-02
   -.259E+00 0.268E-01 -.126E+02   0.259E+00 -.256E-01 0.133E+02   -.474E-02 -.177E-02 0.272E+00   -.669E-05 -.454E-03 -.313E-03
   0.477E+02 -.463E+02 -.499E+02   -.479E+02 0.461E+02 0.495E+02   -.210E+00 -.910E-01 -.365E+00   -.122E-02 -.116E-02 -.408E-04
   0.484E+02 0.457E+02 -.503E+02   -.486E+02 -.455E+02 0.499E+02   -.734E-01 0.399E-01 -.375E+00   -.159E-02 0.898E-03 -.872E-03
   0.142E+02 0.807E-01 -.178E+02   -.142E+02 -.891E-01 0.177E+02   -.961E-01 0.210E-02 -.123E+00   -.708E-03 -.138E-03 -.208E-04
   -.484E+02 -.456E+02 -.502E+02   0.486E+02 0.455E+02 0.498E+02   0.660E-01 -.368E-01 -.370E+00   0.950E-03 -.518E-03 0.152E-03
   -.478E+02 0.464E+02 -.501E+02   0.480E+02 -.462E+02 0.497E+02   0.204E+00 0.955E-01 -.372E+00   0.164E-02 0.110E-02 -.771E-03
   -.148E+02 -.140E+00 -.177E+02   0.148E+02 0.147E+00 0.176E+02   0.795E-01 -.198E-02 -.124E+00   0.321E-03 -.251E-03 -.893E-04
   0.300E+02 -.503E+02 0.675E+01   -.305E+02 0.499E+02 -.626E+01   -.523E+00 -.378E+00 0.197E+00   -.237E-03 -.239E-03 0.657E-03
   0.298E+02 0.503E+02 0.754E+01   -.302E+02 -.499E+02 -.702E+01   -.477E+00 0.412E+00 0.234E+00   0.122E-04 0.617E-03 -.186E-03
   0.628E+01 0.350E+00 0.106E+02   -.635E+01 -.354E+00 -.106E+02   -.740E-01 0.448E-01 0.111E-01   0.207E-02 0.838E-03 -.147E-02
   0.328E+00 -.201E+02 0.478E+01   -.333E+00 0.199E+02 -.466E+01   -.207E-01 -.208E+00 0.853E-01   -.148E-03 -.119E-02 0.797E-03
   -.120E+00 0.202E+02 0.482E+01   0.124E+00 -.200E+02 -.471E+01   0.229E-01 0.207E+00 0.857E-01   0.418E-03 0.133E-02 0.667E-03
   0.719E+00 -.220E+00 0.740E+01   -.721E+00 0.221E+00 -.734E+01   0.548E-01 -.195E-01 0.983E-01   0.716E-03 0.508E-03 0.886E-04
   -.298E+02 -.504E+02 0.764E+01   0.303E+02 0.499E+02 -.712E+01   0.471E+00 -.414E+00 0.240E+00   0.611E-03 -.449E-03 -.403E-03
   -.299E+02 0.503E+02 0.672E+01   0.304E+02 -.499E+02 -.623E+01   0.528E+00 0.379E+00 0.196E+00   0.290E-03 0.541E-05 -.353E-04
   -.602E+01 -.167E+00 0.108E+02   0.611E+01 0.171E+00 -.108E+02   0.122E+00 -.277E-01 0.240E-01   0.101E-02 -.633E-03 -.911E-03
   0.149E+03 0.877E-01 0.222E+03   -.148E+03 -.751E-01 -.222E+03   0.630E+00 0.698E-02 0.115E+01   -.149E-02 -.131E-03 0.147E-02
   0.380E+02 0.601E+02 0.272E+02   -.381E+02 -.601E+02 -.274E+02   -.571E-01 -.645E-01 -.237E+00   -.808E-03 0.132E-02 0.435E-03
   0.379E+02 -.605E+02 0.273E+02   -.380E+02 0.605E+02 -.275E+02   -.495E-01 0.532E-01 -.239E+00   -.628E-03 -.153E-02 -.382E-03
   -.862E-01 -.154E-01 0.505E+02   0.866E-01 0.180E-01 -.501E+02   -.299E-02 -.355E-02 0.693E+00   -.971E-03 -.451E-03 0.907E-03
   0.212E+00 0.220E+02 0.163E+02   -.218E+00 -.221E+02 -.163E+02   -.571E-02 0.228E-01 0.338E-01   -.126E-03 0.987E-03 -.128E-02
   0.102E+00 -.218E+02 0.163E+02   -.958E-01 0.218E+02 -.164E+02   0.544E-02 -.157E-01 0.345E-01   -.746E-03 -.193E-02 -.633E-03
   -.149E+03 -.143E-02 0.222E+03   0.148E+03 -.148E-01 -.222E+03   -.630E+00 -.184E-02 0.115E+01   0.634E-03 0.118E-02 0.172E-02
   -.380E+02 0.604E+02 0.274E+02   0.380E+02 -.604E+02 -.276E+02   0.496E-01 -.556E-01 -.238E+00   0.102E-02 0.174E-02 -.134E-03
   -.381E+02 -.602E+02 0.271E+02   0.381E+02 0.602E+02 -.273E+02   0.554E-01 0.653E-01 -.243E+00   0.786E-03 -.154E-02 -.296E-04
   -.261E-01 -.575E-01 -.111E+03   0.350E-01 0.609E-01 0.112E+03   -.784E-02 -.160E-02 -.676E+00   0.102E-04 -.385E-03 -.331E-02
   0.385E+00 0.366E+02 0.765E+02   -.433E+00 -.360E+02 -.833E+02   0.418E-01 -.502E+00 0.588E+01   0.459E-03 0.293E-04 0.328E-03
   -.547E+00 -.365E+02 0.765E+02   0.608E+00 0.359E+02 -.833E+02   -.537E-01 0.504E+00 0.588E+01   -.243E-03 0.407E-03 0.530E-03
   0.373E+02 0.442E+00 0.831E+02   -.367E+02 -.504E+00 -.913E+02   -.529E+00 0.552E-01 0.719E+01   -.136E-02 -.120E-03 0.531E-04
   0.389E+01 0.165E+02 0.869E+02   -.312E+01 -.164E+02 -.940E+02   -.669E+00 -.505E-01 0.614E+01   -.323E-03 -.875E-04 -.584E-03
   0.362E+01 -.158E+02 0.867E+02   -.282E+01 0.156E+02 -.937E+02   -.691E+00 0.126E+00 0.612E+01   -.169E-03 0.317E-03 -.233E-03
   -.373E+02 -.573E+00 0.830E+02   0.367E+02 0.643E+00 -.913E+02   0.529E+00 -.613E-01 0.718E+01   0.132E-02 0.410E-04 0.350E-03
   -.373E+01 0.159E+02 0.866E+02   0.294E+01 -.157E+02 -.936E+02   0.689E+00 -.123E+00 0.612E+01   0.121E-03 -.296E-03 -.536E-03
   -.395E+01 -.166E+02 0.870E+02   0.319E+01 0.165E+02 -.941E+02   0.662E+00 0.467E-01 0.615E+01   0.283E-03 -.846E-04 -.427E-03
   0.240E+00 -.311E+03 -.214E+03   -.281E+00 0.328E+03 0.230E+03   0.360E-01 -.155E+02 -.140E+02   0.717E-03 -.101E-02 -.171E-02
   -.162E+00 0.311E+03 -.214E+03   0.193E+00 -.328E+03 0.230E+03   -.262E-01 0.155E+02 -.140E+02   -.738E-03 0.539E-03 -.121E-02
   0.243E-01 -.351E-01 -.120E+03   -.304E-01 0.407E-01 0.127E+03   0.565E-02 -.532E-02 -.663E+01   0.910E-04 0.351E-04 -.106E-03
   0.657E+02 -.206E+02 -.105E+03   -.678E+02 0.195E+02 0.112E+03   0.184E+01 0.951E+00 -.602E+01   0.903E-05 -.572E-03 -.296E-03
   0.659E+02 0.201E+02 -.105E+03   -.680E+02 -.189E+02 0.112E+03   0.185E+01 -.986E+00 -.599E+01   0.170E-03 -.465E-04 0.114E-03
   0.428E+01 0.329E-01 -.996E+02   -.419E+01 -.366E-01 0.106E+03   -.702E-01 0.249E-02 -.599E+01   0.396E-03 0.607E-04 -.504E-03
   -.659E+02 -.201E+02 -.105E+03   0.680E+02 0.190E+02 0.112E+03   -.185E+01 0.984E+00 -.600E+01   -.182E-03 0.968E-05 -.110E-03
   -.656E+02 0.205E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.950E+00 -.601E+01   0.367E-04 -.234E-03 -.199E-03
   -.423E+01 0.177E-01 -.998E+02   0.414E+01 -.171E-01 0.107E+03   0.746E-01 -.408E-03 -.600E+01   -.487E-03 -.137E-03 -.361E-03
   0.616E-01 0.217E-01 0.150E+03   -.684E-01 -.219E-01 -.151E+03   0.573E-02 -.146E-03 0.150E+01   0.136E-04 0.190E-03 0.534E-02
   0.262E-01 0.501E+02 -.744E+02   -.341E-01 -.503E+02 0.815E+02   0.902E-02 0.192E+00 -.620E+01   -.420E-03 0.921E-04 -.533E-03
   0.423E-01 -.501E+02 -.745E+02   -.438E-01 0.503E+02 0.816E+02   0.600E-04 -.188E+00 -.620E+01   -.180E-03 -.143E-03 -.559E-03
   0.404E+02 0.434E-01 -.464E+02   -.396E+02 -.513E-01 0.504E+02   -.710E+00 0.704E-02 -.347E+01   0.126E-02 0.689E-04 0.682E-03
   0.159E+02 0.143E+02 -.935E+02   -.163E+02 -.140E+02 0.101E+03   0.326E+00 -.217E+00 -.654E+01   0.991E-03 0.901E-03 0.452E-03
   0.156E+02 -.141E+02 -.937E+02   -.159E+02 0.139E+02 0.101E+03   0.300E+00 0.232E+00 -.656E+01   0.844E-03 -.116E-02 0.143E-03
   -.403E+02 -.416E-01 -.464E+02   0.395E+02 0.489E-01 0.504E+02   0.718E+00 -.660E-02 -.347E+01   -.533E-03 0.625E-04 0.782E-03
   -.156E+02 0.143E+02 -.937E+02   0.159E+02 -.141E+02 0.101E+03   -.291E+00 -.219E+00 -.656E+01   -.617E-03 0.105E-02 0.521E-03
   -.158E+02 -.144E+02 -.935E+02   0.162E+02 0.141E+02 0.101E+03   -.318E+00 0.216E+00 -.654E+01   -.425E-03 -.115E-02 0.754E-03
   0.265E+03 0.132E+00 0.124E+03   -.283E+03 -.179E+00 -.136E+03   0.155E+02 0.407E-01 0.107E+02   -.194E-03 0.344E-03 -.113E-04
   0.301E+02 0.373E+02 0.103E+03   -.307E+02 -.368E+02 -.110E+03   0.485E+00 -.496E+00 0.673E+01   -.935E-03 0.490E-03 -.820E-03
   0.300E+02 -.378E+02 0.103E+03   -.306E+02 0.372E+02 -.110E+03   0.457E+00 0.463E+00 0.676E+01   -.317E-03 -.803E-03 -.418E-03
   -.416E-01 -.261E-01 0.776E+02   0.462E-01 0.276E-01 -.814E+02   -.382E-02 -.158E-02 0.331E+01   -.127E-03 0.309E-04 -.585E-03
   0.158E+00 0.291E+02 0.101E+03   -.172E+00 -.303E+02 -.108E+03   0.121E-01 0.100E+01 0.633E+01   0.159E-03 -.255E-03 0.122E-02
   -.291E+00 -.291E+02 0.101E+03   0.325E+00 0.303E+02 -.108E+03   -.267E-01 -.100E+01 0.632E+01   -.101E-02 0.967E-04 0.101E-02
   -.265E+03 -.138E+00 0.123E+03   0.283E+03 0.183E+00 -.136E+03   -.155E+02 -.403E-01 0.107E+02   0.150E-03 -.624E-04 0.405E-04
   -.302E+02 0.378E+02 0.103E+03   0.307E+02 -.372E+02 -.110E+03   -.473E+00 -.464E+00 0.675E+01   0.478E-03 0.759E-03 -.130E-03
   -.303E+02 -.373E+02 0.103E+03   0.308E+02 0.368E+02 -.110E+03   -.497E+00 0.497E+00 0.673E+01   0.124E-02 -.557E-03 -.494E-03
   0.304E+02 -.362E+02 0.146E+03   -.299E+02 0.362E+02 -.153E+03   -.381E+00 -.158E-01 0.629E+01   -.223E-03 0.864E-03 0.735E-05
   0.305E+02 0.360E+02 0.145E+03   -.300E+02 -.360E+02 -.152E+03   -.378E+00 -.585E-02 0.622E+01   0.183E-03 -.844E-03 0.280E-03
   0.850E+01 0.267E+00 0.109E+03   -.834E+01 -.290E+00 -.116E+03   -.143E+00 0.206E-01 0.622E+01   -.156E-02 0.299E-03 -.440E-04
   0.971E-01 -.794E+01 0.112E+03   -.109E+00 0.784E+01 -.119E+03   0.106E-01 0.874E-01 0.639E+01   -.652E-03 0.355E-03 0.780E-03
   -.862E-02 0.787E+01 0.112E+03   0.138E-01 -.777E+01 -.120E+03   -.424E-02 -.926E-01 0.639E+01   0.119E-03 0.239E-03 0.981E-03
   0.582E-01 -.162E+00 0.107E+03   -.526E-01 0.177E+00 -.114E+03   -.430E-02 -.136E-01 0.626E+01   -.559E-05 0.271E-03 -.618E-03
   -.306E+02 -.360E+02 0.145E+03   0.301E+02 0.360E+02 -.152E+03   0.372E+00 0.262E-02 0.621E+01   -.394E-03 0.671E-03 0.297E-03
   -.304E+02 0.362E+02 0.146E+03   0.300E+02 -.362E+02 -.153E+03   0.381E+00 0.122E-01 0.630E+01   0.176E-03 -.145E-02 0.167E-03
   -.838E+01 -.200E+00 0.109E+03   0.820E+01 0.220E+00 -.116E+03   0.160E+00 -.184E-01 0.622E+01   0.176E-02 -.909E-04 0.280E-03
   0.221E+02 -.549E+00 -.112E+03   -.222E+02 0.609E+00 0.122E+03   0.843E-01 -.533E-01 -.869E+01   -.163E-03 -.175E-03 -.273E-04
   0.740E+01 0.116E+02 -.838E+02   -.725E+01 -.107E+02 0.903E+02   -.132E+00 -.779E+00 -.566E+01   0.420E-03 0.364E-03 -.155E-03
   0.740E+01 -.129E+02 -.838E+02   -.724E+01 0.121E+02 0.903E+02   -.135E+00 0.639E+00 -.565E+01   0.160E-03 -.243E-03 0.219E-03
   0.246E-01 0.647E-01 -.110E+03   -.277E-01 -.719E-01 0.119E+03   0.329E-02 0.633E-02 -.773E+01   -.220E-03 0.112E-03 0.792E-03
   0.353E+00 0.588E+01 -.928E+02   -.382E+00 -.549E+01 0.998E+02   0.248E-01 -.333E+00 -.609E+01   0.312E-04 -.110E-02 0.222E-03
   0.569E-01 -.550E+01 -.930E+02   -.599E-01 0.506E+01 0.100E+03   0.321E-02 0.373E+00 -.611E+01   -.560E-04 0.874E-03 0.137E-03
   -.221E+02 0.508E+00 -.112E+03   0.221E+02 -.561E+00 0.122E+03   -.826E-01 0.475E-01 -.869E+01   -.169E-04 0.543E-03 -.550E-04
   -.720E+01 0.127E+02 -.839E+02   0.701E+01 -.119E+02 0.904E+02   0.162E+00 -.662E+00 -.566E+01   0.169E-03 0.348E-03 0.262E-03
   -.721E+01 -.119E+02 -.837E+02   0.703E+01 0.110E+02 0.901E+02   0.154E+00 0.759E+00 -.564E+01   -.288E-03 -.844E-03 -.350E-05
   0.435E+02 -.398E+02 -.136E+03   -.449E+02 0.396E+02 0.143E+03   0.117E+01 0.229E+00 -.625E+01   0.128E-03 -.153E-03 0.214E-03
   0.419E+02 0.395E+02 -.137E+03   -.430E+02 -.392E+02 0.144E+03   0.987E+00 -.250E+00 -.635E+01   0.188E-03 0.188E-04 0.220E-03
   0.873E+01 0.403E+00 -.109E+03   -.939E+01 -.431E+00 0.117E+03   0.569E+00 0.255E-01 -.651E+01   0.789E-03 0.309E-03 0.345E-03
   0.143E+01 -.829E+01 -.119E+03   -.160E+01 0.795E+01 0.127E+03   0.147E+00 0.293E+00 -.709E+01   -.731E-03 0.105E-02 -.106E-02
   -.118E+01 0.828E+01 -.119E+03   0.132E+01 -.794E+01 0.127E+03   -.124E+00 -.297E+00 -.710E+01   0.313E-03 -.894E-03 -.116E-02
   0.506E+00 -.275E-01 -.107E+03   -.549E+00 0.258E-01 0.115E+03   0.394E-01 0.157E-02 -.657E+01   -.228E-03 -.120E-04 0.113E-03
   -.417E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.145E+03   -.972E+00 0.246E+00 -.637E+01   0.273E-03 -.589E-04 0.506E-03
   -.435E+02 0.399E+02 -.136E+03   0.448E+02 -.396E+02 0.143E+03   -.116E+01 -.231E+00 -.626E+01   -.278E-03 0.309E-04 0.240E-03
   -.834E+01 -.401E+00 -.110E+03   0.895E+01 0.432E+00 0.117E+03   -.530E+00 -.282E-01 -.651E+01   -.213E-03 -.347E-03 -.203E-03
   0.685E+00 -.414E+02 0.608E+02   -.763E+00 0.428E+02 -.645E+02   0.669E-01 -.128E+01 0.319E+01   0.359E-03 -.101E-02 -.496E-03
   -.688E+00 0.414E+02 0.607E+02   0.766E+00 -.429E+02 -.643E+02   -.686E-01 0.128E+01 0.318E+01   -.393E-03 0.935E-03 -.105E-02
   -.787E+00 0.624E-01 0.103E+03   0.869E+00 -.677E-01 -.110E+03   -.694E-01 0.467E-02 0.628E+01   -.109E-02 -.280E-06 0.346E-04
   0.227E+02 -.200E+02 0.106E+03   -.236E+02 0.207E+02 -.114E+03   0.779E+00 -.645E+00 0.729E+01   0.250E-03 -.961E-03 0.245E-03
   0.221E+02 0.201E+02 0.106E+03   -.229E+02 -.208E+02 -.115E+03   0.695E+00 0.658E+00 0.733E+01   0.422E-03 0.104E-02 0.472E-03
   0.767E+01 0.433E-01 0.102E+03   -.783E+01 -.488E-01 -.109E+03   0.144E+00 0.539E-02 0.643E+01   -.758E-03 0.166E-03 -.240E-03
   -.221E+02 -.201E+02 0.106E+03   0.229E+02 0.209E+02 -.115E+03   -.692E+00 -.660E+00 0.733E+01   -.875E-03 -.998E-03 0.134E-03
   -.229E+02 0.201E+02 0.106E+03   0.238E+02 -.208E+02 -.114E+03   -.790E+00 0.645E+00 0.730E+01   -.275E-03 0.104E-02 0.297E-03
   -.930E+01 -.888E-01 0.101E+03   0.966E+01 0.953E-01 -.109E+03   -.311E+00 -.622E-02 0.640E+01   0.136E-03 -.950E-04 -.268E-03
 -----------------------------------------------------------------------------------------------
   0.586E-01 0.482E-01 0.144E+02   0.863E-12 -.675E-13 0.242E-12   0.604E-01 -.182E-01 -.248E+01   0.882E-03 0.789E-03 -.114E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00046      5.64145      2.38462        -0.004212     -0.000432     -0.003134
     -0.00026      9.45403      2.38460         0.002748     -0.001639     -0.003883
      3.82547      1.88701      2.35038        -0.003701     -0.002060      0.007620
      3.77132      5.66606      2.39941         0.004242      0.001522      0.002170
      3.77165      9.42874      2.40003         0.001381     -0.000122      0.000460
      7.49573      1.88688      2.35035         0.004062      0.003555      0.010716
      7.55022      5.66633      2.40002        -0.001303     -0.002037      0.001606
      7.55016      9.42918      2.39936        -0.005259      0.001280      0.005439
     -0.00301     -0.08083      0.11263         0.000935     -0.002199     -0.000225
      0.00249      3.85476      0.11284         0.001998     -0.000569     -0.003858
      0.00009      7.54764     -0.01523         0.000436      0.000866      0.004112
      3.75358     -0.01044     -0.01699         0.001979      0.002221     -0.002436
      3.76323      3.78144     -0.01782         0.002825     -0.005735     -0.000958
      3.77396      7.54691     -0.00427        -0.001891      0.000933      0.000371
      7.55733     -0.00748     -0.01753        -0.002692      0.005465     -0.002382
      7.56709      3.78419     -0.01753         0.000269      0.001535      0.001211
      7.54767      7.54829     -0.00365         0.000907     -0.001315     -0.001897
      1.85123     -0.03069      7.20039         0.001444      0.004120     -0.001435
      1.85687      3.80796      7.20284         0.002751     -0.006513     -0.000667
      1.88648      7.54993      7.18007         0.006032      0.001051      0.001166
      5.65722     -0.01661      7.20528         0.001292      0.002462      0.000822
      5.66378      3.78971      7.20530        -0.002290     -0.002017     -0.001979
      5.66347      7.54679      7.18740         0.000165     -0.001546      0.001071
      9.46397     -0.03380      7.20324        -0.001212      0.002285     -0.002072
      9.47019      3.80471      7.20034        -0.003956     -0.001099     -0.001798
      9.43834      7.54625      7.18036         0.003407     -0.000253      0.000686
      1.97991      1.88816      4.86985         0.005157     -0.001567      0.007815
      1.88531      5.66232      4.77554         0.000641     -0.005665      0.001400
      1.88493      9.43350      4.77500         0.000722      0.003873     -0.000314
      5.66041      1.88668      4.84600        -0.000195      0.000328      0.001679
      5.66062      5.66001      4.79279        -0.000274     -0.006482      0.001421
      5.66069      9.43510      4.79314        -0.000187      0.003741     -0.000701
      9.34109      1.88585      4.87001        -0.005016      0.001164      0.004150
      9.43638      5.66190      4.77530        -0.001843     -0.001923     -0.002474
      9.43590      9.43322      4.77530        -0.001115      0.004886      0.001561
      0.00017      1.88690      0.13932        -0.000415      0.001212     -0.001081
     -0.00082      5.71146      0.36780         0.000840      0.004175      0.002651
      0.00123      9.38396      0.36788        -0.001158     -0.005901      0.001976
      3.80769      1.88649      0.39375        -0.003755      0.001466      0.000795
      3.79837      5.66088      0.42412        -0.000631      0.002066      0.000423
      3.79608      9.43375      0.42379         0.000329     -0.000950     -0.000160
      7.51319      1.88727      0.39378         0.003774      0.000392     -0.000171
      7.52552      5.66137      0.42372         0.000095      0.000869      0.000411
      7.52312      9.43440      0.42420        -0.000142     -0.002552      0.000177
     -0.00372     -0.07168      1.90606         0.001183     -0.005534     -0.001787
      0.00309      3.84548      1.90601        -0.001326      0.007483     -0.000454
     -0.00013      7.54766      1.95185         0.000190     -0.000485      0.001975
      3.68654      0.01666      1.99498         0.001470     -0.001207     -0.000108
      3.68855      3.75649      1.99508         0.000536      0.003218      0.000782
      3.78121      7.54761      1.98941         0.001228     -0.000836     -0.002939
      7.63243      0.01733      1.99515        -0.000710     -0.003967     -0.000024
      7.63441      3.75702      1.99494        -0.001008      0.002868     -0.000275
      7.54028      7.54760      1.98937        -0.001799      0.000019     -0.002643
     -0.00012      1.88701      4.65433        -0.000496     -0.000280     -0.000882
      0.00028      5.64835      4.38401         0.001584     -0.000386     -0.001042
     -0.00033      9.44694      4.38408        -0.001860      0.000615     -0.002179
      3.79903      1.88695      4.37251        -0.003356      0.000150     -0.001130
      3.78299      5.67383      4.37625        -0.004154      0.002659     -0.000638
      3.78220      9.42086      4.37609        -0.001223     -0.001153      0.000224
      7.52206      1.88675      4.37258         0.001909     -0.000088     -0.001200
      7.53929      5.67376      4.37593         0.002380      0.001529      0.000213
      7.53842      9.42157      4.37617         0.002563     -0.002322     -0.001389
      1.86842      1.88591      2.79302         0.002296      0.001330      0.003486
      1.89436      5.68013      2.81370        -0.003177      0.000453     -0.002544
      1.89350      9.41668      2.81358        -0.004488     -0.002690     -0.001456
      5.66054      1.88691      2.79674        -0.000169     -0.000376     -0.005914
      5.66102      5.61221      2.80025        -0.000565      0.000078     -0.000389
      5.66029      9.48301      2.80021         0.002057     -0.000134     -0.000688
      9.45271      1.88804      2.79299        -0.003474     -0.001541      0.004637
      9.42796      5.67871      2.81346         0.002790      0.002947     -0.000669
      9.42700      9.41520      2.81366         0.001493     -0.000750     -0.003196
      1.93413     -0.00560      5.19079         0.000965     -0.005697     -0.000445
      1.93578      3.78020      5.19001         0.000160      0.007191      0.001222
      1.89366      7.54813      5.20340        -0.000382      0.000951     -0.002778
      5.65911     -0.00202      5.21470        -0.000495     -0.000334      0.000677
      5.66166      3.77553      5.21492        -0.000044      0.000372      0.000634
      5.66167      7.54731      5.20461         0.000240      0.000174     -0.000325
      9.38551     -0.00630      5.19002        -0.001152     -0.006186      0.002543
      9.38718      3.77945      5.19071        -0.000646      0.006076      0.001115
      9.42795      7.54740      5.20341         0.001104     -0.001630     -0.002466
      1.89436      1.88768      6.77268         0.000245     -0.000892     -0.000571
      1.88213      5.66155      6.77438         0.002289      0.000807     -0.002815
      1.88030      9.43469      6.77447         0.002501      0.000287     -0.000922
      5.66039      1.88669      6.78091         0.000204      0.000204     -0.000094
      5.66163      5.65980      6.77869        -0.000727      0.006102      0.002241
      5.66038      9.43503      6.77852         0.000381     -0.006188      0.002267
      9.42667      1.88620      6.77271        -0.001028      0.001874      0.001545
      9.44110      5.66074      6.77444        -0.001808     -0.001644     -0.001648
      9.43917      9.43394      6.77450        -0.003052      0.000380     -0.001680
      1.88547     -0.05383      9.16249         0.000887     -0.000408      0.000018
      1.88902      3.82887      9.16201         0.000508     -0.000582      0.000541
      1.90170      7.54696      9.15509        -0.001973      0.001490     -0.001281
      5.65859     -0.02372      9.17819         0.000261     -0.000100      0.001354
      5.66243      3.79747      9.17819        -0.000003     -0.000317      0.000706
      5.66137      7.54732      9.16216         0.001442      0.000163     -0.003384
      9.43204     -0.05475      9.16217        -0.002403     -0.000090     -0.000286
      9.43564      3.82772      9.16230        -0.000546     -0.000756      0.001022
      9.42027      7.54867      9.15511         0.002400     -0.001479      0.000157
     -0.00144      0.02530      7.55350        -0.000778     -0.002549     -0.002040
      0.00120      3.74864      7.55344        -0.001337      0.001952     -0.003983
      0.00026      7.54775      7.57215         0.001091      0.000038      0.000406
      3.77146      0.01169      7.60562        -0.002278     -0.002458      0.000173
      3.77522      3.76148      7.60568        -0.002491      0.003735      0.000459
      3.77759      7.54777      7.59374         0.000345      0.000827     -0.002569
      7.54576      0.01234      7.60576         0.002318     -0.003325      0.000587
      7.54952      3.76187      7.60548         0.003474      0.002161      0.001103
      7.54501      7.54725      7.59366        -0.000733     -0.000645     -0.001539
 -----------------------------------------------------------------------------------
    total drift:                                0.037642      0.000351     -0.189237


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02054128 eV

  energy  without entropy=    -1173.02054128  energy(sigma->0) =    -1173.02054128
 
 d Force = 0.6849412E-06[-0.693E-06, 0.206E-05]  d Energy = 0.4437898E-06 0.241E-06
 d Force = 0.6819787E-01[ 0.682E-01, 0.682E-01]  d Ewald  = 0.6819687E-01 0.992E-06


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


    POTLOK:  cpu time    2.7581: real time    2.7681


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




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


    WAVPRE:  cpu time    0.0382: real time    0.0512
    FEWALD:  cpu time    0.0037: real time    0.0040

 real space projection operators:
  total allocation   :      26259.20 KBytes
  max/ min on nodes  :       2196.16       2176.30

    ORTHCH:  cpu time    0.3277: real time    0.3353
     LOOP+:  cpu time  244.9560: real time  247.4268


--------------------------------------- Iteration     49(   1)  ---------------------------------------


    POTLOK:  cpu time    0.3241: real time    0.3260
    SETDIJ:  cpu time    2.4313: real time    2.4524
     EDDAV:  cpu time   57.8503: real time   58.2822
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1243: real time    0.1243
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.7326: real time   61.1874

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) : 0.7446077E-03  (-0.3614631E-02)
 number of electron     851.9999760 magnetization       3.9999990
 augmentation part      163.9568271 magnetization       0.8749252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57836.39627363
  -Hartree energ DENC   =    -26141.98965199
  -exchange      EXHF   =      2657.73763684
  -V(xc)+E(xc)   XCENC  =      3212.54430039
  PAW double counting   =    103456.76301848  -102504.67519621
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.82074838
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.01979162 eV

  energy without entropy =    -1173.01979162  energy(sigma->0) =    -1173.01979162
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     49(   2)  ---------------------------------------


    POTLOK:  cpu time    0.3200: real time    0.3206
    SETDIJ:  cpu time    2.4199: real time    2.4432
     EDDAV:  cpu time   57.9504: real time   58.7459
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1244: real time    0.1250
    MIXING:  cpu time    0.0016: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time   60.8172: real time   61.6371

 eigenvalue-minimisations  :  2544
 total energy-change (2. order) :-0.7273813E-03  (-0.3574914E-03)
 number of electron     851.9999760 magnetization       3.9999990
 augmentation part      163.9567426 magnetization       0.8749051

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57836.39627363
  -Hartree energ DENC   =    -26141.99490683
  -exchange      EXHF   =      2657.74154647
  -V(xc)+E(xc)   XCENC  =      3212.54521782
  PAW double counting   =    103457.32436088  -102505.23468194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.82290465
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02051900 eV

  energy without entropy =    -1173.02051900  energy(sigma->0) =    -1173.02051900
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     49(   3)  ---------------------------------------


    POTLOK:  cpu time    0.3207: real time    0.3215
    SETDIJ:  cpu time    2.4435: real time    2.4492
     EDDAV:  cpu time   59.4265: real time   60.1630
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1207: real time    0.1213
    MIXING:  cpu time    0.0014: real time    0.0014
    --------------------------------------------
      LOOP:  cpu time   62.3136: real time   63.0573

 eigenvalue-minimisations  :  3008
 total energy-change (2. order) :-0.4985734E-04  (-0.3473756E-04)
 number of electron     851.9999760 magnetization       3.9999990
 augmentation part      163.9563694 magnetization       0.8748210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57836.39627363
  -Hartree energ DENC   =    -26142.02203175
  -exchange      EXHF   =      2657.74042044
  -V(xc)+E(xc)   XCENC  =      3212.54548765
  PAW double counting   =    103457.88906902  -102505.79649421
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.79786925
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02056886 eV

  energy without entropy =    -1173.02056886  energy(sigma->0) =    -1173.02056886
  exchange ACFDT corr.  =         0.00000000  see jH, gK, PRB 81, 115126


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




--------------------------------------- Iteration     49(   4)  ---------------------------------------


    POTLOK:  cpu time    0.3188: real time    0.3202
    SETDIJ:  cpu time    2.4335: real time    2.4406
     EDDAV:  cpu time   58.7149: real time   60.3155
       DOS:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time   61.4681: real time   63.0772

 eigenvalue-minimisations  :  1856
 total energy-change (2. order) : 0.3113586E-05  (-0.1904672E-05)
 number of electron     851.9999760 magnetization       3.9999990
 augmentation part      163.9563694 magnetization       0.8748210

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =      3169.24322723
  Ewald energy   TEWEN  =    -57836.39627363
  -Hartree energ DENC   =    -26142.03768666
  -exchange      EXHF   =      2657.74078264
  -V(xc)+E(xc)   XCENC  =      3212.54564404
  PAW double counting   =    103458.28479595  -102506.18815207
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =    -13547.78679890
  atomic energy  EATOM  =     86361.57389565
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =     -1173.02056574 eV

  energy without entropy =    -1173.02056574  energy(sigma->0) =    -1173.02056574
  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 -72.2304       2 -72.2300       3 -72.4461       4 -72.5278       5 -72.5289
       6 -72.4462       7 -72.5293       8 -72.5278       9 -72.0727      10 -72.0729
      11 -72.2671      12 -72.5179      13 -72.5177      14 -72.5208      15 -72.5174
      16 -72.5177      17 -72.5205      18 -72.4988      19 -72.4983      20 -72.5055
      21 -72.5157      22 -72.5158      23 -72.5008      24 -72.4977      25 -72.4975
      26 -72.5040      27 -72.5516      28 -72.5076      29 -72.5082      30 -72.5536
      31 -72.5185      32 -72.5183      33 -72.5506      34 -72.5080      35 -72.5069
      36 -65.0332      37 -64.1843      38 -64.1836      39 -64.2513      40 -64.2058
      41 -64.2102      42 -64.2510      43 -64.2110      44 -64.2052      45 -63.8966
      46 -63.8968      47 -63.8003      48 -64.2608      49 -64.2596      50 -64.2185
      51 -64.2599      52 -64.2607      53 -64.2197      54 -65.1993      55 -64.1492
      56 -64.1487      57 -64.3560      58 -64.1820      59 -64.1839      60 -64.3551
      61 -64.1835      62 -64.1816      63 -65.0983      64 -64.1909      65 -64.1915
      66 -64.3564      67 -64.1903      68 -64.1902      69 -65.0984      70 -64.1919
      71 -64.1916      72 -64.1829      73 -64.1814      74 -64.1690      75 -64.2036
      76 -64.2030      77 -64.1839      78 -64.1797      79 -64.1826      80 -64.1673
      81 -64.3784      82 -64.2327      83 -64.2368      84 -64.2699      85 -64.2304
      86 -64.2288      87 -64.3766      88 -64.2345      89 -64.2329      90 -64.1699
      91 -64.1620      92 -64.1581      93 -64.1512      94 -64.1500      95 -64.1733
      96 -64.1601      97 -64.1687      98 -64.1575      99 -64.1069     100 -64.1070
     101 -64.1385     102 -64.1789     103 -64.1805     104 -64.1717     105 -64.1796
     106 -64.1792     107 -64.1746
 
 
 
 E-fermi :   2.3967     XC(G=0):  -8.7453     alpha+bet :-12.3988

 Fermi energy:         2.3967492077

 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5245      1.00000
      2     -58.5079      1.00000
      3     -58.5037      1.00000
      4     -58.5025      1.00000
      5     -58.5020      1.00000
      6     -58.4996      1.00000
      7     -58.4938      1.00000
      8     -58.4897      1.00000
      9     -58.4866      1.00000
     10     -58.4835      1.00000
     11     -58.4820      1.00000
     12     -58.4807      1.00000
     13     -58.4786      1.00000
     14     -58.4768      1.00000
     15     -58.4767      1.00000
     16     -58.4757      1.00000
     17     -58.4740      1.00000
     18     -58.4689      1.00000
     19     -58.4680      1.00000
     20     -58.4656      1.00000
     21     -58.4632      1.00000
     22     -58.4590      1.00000
     23     -58.4567      1.00000
     24     -58.4535      1.00000
     25     -58.4523      1.00000
     26     -58.4512      1.00000
     27     -58.4492      1.00000
     28     -58.4487      1.00000
     29     -58.4017      1.00000
     30     -58.4006      1.00000
     31     -58.2512      1.00000
     32     -58.2082      1.00000
     33     -58.2065      1.00000
     34     -58.0571      1.00000
     35     -58.0564      1.00000
     36     -33.3311      1.00000
     37     -33.3247      1.00000
     38     -33.3242      1.00000
     39     -33.3187      1.00000
     40     -33.3129      1.00000
     41     -33.3066      1.00000
     42     -33.2889      1.00000
     43     -33.2887      1.00000
     44     -33.2847      1.00000
     45     -33.2650      1.00000
     46     -33.2605      1.00000
     47     -33.2571      1.00000
     48     -33.2535      1.00000
     49     -33.2416      1.00000
     50     -33.2411      1.00000
     51     -33.2389      1.00000
     52     -33.2329      1.00000
     53     -33.2277      1.00000
     54     -33.2120      1.00000
     55     -33.2102      1.00000
     56     -33.2070      1.00000
     57     -33.1959      1.00000
     58     -33.1923      1.00000
     59     -33.1911      1.00000
     60     -33.1798      1.00000
     61     -33.1782      1.00000
     62     -33.1720      1.00000
     63     -33.1449      1.00000
     64     -33.1416      1.00000
     65     -33.1346      1.00000
     66     -33.1311      1.00000
     67     -33.1308      1.00000
     68     -33.1255      1.00000
     69     -33.1192      1.00000
     70     -33.1186      1.00000
     71     -33.1136      1.00000
     72     -33.1091      1.00000
     73     -33.1076      1.00000
     74     -33.1043      1.00000
     75     -33.1038      1.00000
     76     -33.1031      1.00000
     77     -33.1009      1.00000
     78     -33.0941      1.00000
     79     -33.0915      1.00000
     80     -33.0903      1.00000
     81     -33.0898      1.00000
     82     -33.0867      1.00000
     83     -33.0838      1.00000
     84     -33.0812      1.00000
     85     -33.0804      1.00000
     86     -33.0720      1.00000
     87     -33.0708      1.00000
     88     -33.0702      1.00000
     89     -33.0523      1.00000
     90     -33.0494      1.00000
     91     -33.0463      1.00000
     92     -33.0435      1.00000
     93     -33.0399      1.00000
     94     -33.0392      1.00000
     95     -33.0354      1.00000
     96     -33.0276      1.00000
     97     -33.0200      1.00000
     98     -33.0192      1.00000
     99     -33.0137      1.00000
    100     -33.0037      1.00000
    101     -33.0002      1.00000
    102     -33.0001      1.00000
    103     -32.9921      1.00000
    104     -32.9867      1.00000
    105     -32.9860      1.00000
    106     -32.9797      1.00000
    107     -32.9762      1.00000
    108     -32.9745      1.00000
    109     -32.9730      1.00000
    110     -32.9714      1.00000
    111     -32.9699      1.00000
    112     -32.9641      1.00000
    113     -32.9605      1.00000
    114     -32.9522      1.00000
    115     -32.9517      1.00000
    116     -32.9516      1.00000
    117     -32.9514      1.00000
    118     -32.9486      1.00000
    119     -32.9374      1.00000
    120     -32.9355      1.00000
    121     -32.9331      1.00000
    122     -32.9243      1.00000
    123     -32.9189      1.00000
    124     -32.9134      1.00000
    125     -32.9121      1.00000
    126     -32.9037      1.00000
    127     -32.8998      1.00000
    128     -32.8968      1.00000
    129     -32.8928      1.00000
    130     -32.8336      1.00000
    131     -32.8132      1.00000
    132     -32.8013      1.00000
    133     -32.7514      1.00000
    134     -32.7418      1.00000
    135     -32.6913      1.00000
    136     -32.6810      1.00000
    137     -32.6295      1.00000
    138     -32.6277      1.00000
    139     -32.6274      1.00000
    140     -32.6174      1.00000
    141     -17.4115      1.00000
    142     -17.1328      1.00000
    143     -17.0677      1.00000
    144     -17.0125      1.00000
    145     -16.8801      1.00000
    146     -16.8135      1.00000
    147     -16.7551      1.00000
    148     -16.7515      1.00000
    149     -16.6751      1.00000
    150     -16.6187      1.00000
    151     -16.6171      1.00000
    152     -16.5809      1.00000
    153     -16.5522      1.00000
    154     -16.4050      1.00000
    155     -16.3215      1.00000
    156     -16.3212      1.00000
    157     -16.2596      1.00000
    158     -16.2574      1.00000
    159     -16.1060      1.00000
    160     -16.0895      1.00000
    161     -16.0369      1.00000
    162     -16.0146      1.00000
    163     -16.0082      1.00000
    164     -15.9966      1.00000
    165     -15.9866      1.00000
    166     -15.9836      1.00000
    167     -15.9787      1.00000
    168     -15.9653      1.00000
    169     -15.9550      1.00000
    170     -15.9409      1.00000
    171     -15.9274      1.00000
    172     -15.9127      1.00000
    173     -15.9123      1.00000
    174     -15.9041      1.00000
    175     -15.8958      1.00000
    176     -15.8936      1.00000
    177     -15.8868      1.00000
    178     -15.8650      1.00000
    179     -15.8553      1.00000
    180     -15.8370      1.00000
    181     -15.8115      1.00000
    182     -15.7626      1.00000
    183     -15.7545      1.00000
    184     -15.7286      1.00000
    185     -15.6956      1.00000
    186     -15.6940      1.00000
    187     -15.6830      1.00000
    188     -15.6665      1.00000
    189     -15.6398      1.00000
    190     -15.6331      1.00000
    191     -15.6313      1.00000
    192     -15.6048      1.00000
    193     -15.5985      1.00000
    194     -15.5946      1.00000
    195     -15.5700      1.00000
    196     -15.5694      1.00000
    197     -15.5520      1.00000
    198     -15.5506      1.00000
    199     -15.5487      1.00000
    200     -15.5383      1.00000
    201     -15.5270      1.00000
    202     -15.5048      1.00000
    203     -15.4978      1.00000
    204     -15.4938      1.00000
    205     -15.4866      1.00000
    206     -15.4340      1.00000
    207     -15.4119      1.00000
    208     -15.4032      1.00000
    209     -15.3914      1.00000
    210     -15.3821      1.00000
    211     -15.1443      1.00000
    212     -15.0438      1.00000
    213      -3.0788      1.00000
    214      -3.0638      1.00000
    215      -3.0492      1.00000
    216      -3.0366      1.00000
    217      -3.0284      1.00000
    218      -3.0195      1.00000
    219      -2.9967      1.00000
    220      -2.9953      1.00000
    221      -2.9817      1.00000
    222      -2.9681      1.00000
    223      -2.9606      1.00000
    224      -2.9509      1.00000
    225      -2.9438      1.00000
    226      -2.9305      1.00000
    227      -2.9285      1.00000
    228      -2.9213      1.00000
    229      -2.8802      1.00000
    230      -2.8560      1.00000
    231      -2.8394      1.00000
    232      -2.8340      1.00000
    233      -2.7342      1.00000
    234      -2.7129      1.00000
    235      -2.6403      1.00000
    236      -2.6030      1.00000
    237      -2.5368      1.00000
    238      -2.4900      1.00000
    239      -2.4460      1.00000
    240      -2.4051      1.00000
    241      -2.3685      1.00000
    242      -2.3030      1.00000
    243      -2.2634      1.00000
    244      -2.2537      1.00000
    245      -2.2053      1.00000
    246      -2.0997      1.00000
    247      -2.0774      1.00000
    248      -2.0526      1.00000
    249      -2.0346      1.00000
    250      -2.0301      1.00000
    251      -1.9949      1.00000
    252      -1.9689      1.00000
    253      -1.9600      1.00000
    254      -1.9503      1.00000
    255      -1.9457      1.00000
    256      -1.9349      1.00000
    257      -1.9326      1.00000
    258      -1.9225      1.00000
    259      -1.9112      1.00000
    260      -1.9073      1.00000
    261      -1.8916      1.00000
    262      -1.8836      1.00000
    263      -1.8793      1.00000
    264      -1.8739      1.00000
    265      -1.8467      1.00000
    266      -1.8337      1.00000
    267      -1.8110      1.00000
    268      -1.8107      1.00000
    269      -1.8076      1.00000
    270      -1.7563      1.00000
    271      -1.7297      1.00000
    272      -1.6830      1.00000
    273      -1.6610      1.00000
    274      -1.6606      1.00000
    275      -1.6181      1.00000
    276      -1.5254      1.00000
    277      -1.5206      1.00000
    278      -1.4870      1.00000
    279      -1.4826      1.00000
    280      -1.4693      1.00000
    281      -1.4677      1.00000
    282      -1.4265      1.00000
    283      -1.4153      1.00000
    284      -1.3992      1.00000
    285      -1.3632      1.00000
    286      -1.3577      1.00000
    287      -1.3182      1.00000
    288      -1.3138      1.00000
    289      -1.2974      1.00000
    290      -1.2836      1.00000
    291      -1.2813      1.00000
    292      -1.2576      1.00000
    293      -1.2366      1.00000
    294      -1.2197      1.00000
    295      -1.2156      1.00000
    296      -1.2144      1.00000
    297      -1.1938      1.00000
    298      -1.1738      1.00000
    299      -1.1728      1.00000
    300      -1.1542      1.00000
    301      -1.1438      1.00000
    302      -1.1303      1.00000
    303      -1.1284      1.00000
    304      -1.1237      1.00000
    305      -1.1209      1.00000
    306      -1.0954      1.00000
    307      -1.0949      1.00000
    308      -1.0909      1.00000
    309      -1.0874      1.00000
    310      -1.0555      1.00000
    311      -1.0537      1.00000
    312      -1.0461      1.00000
    313      -1.0330      1.00000
    314      -1.0321      1.00000
    315      -1.0067      1.00000
    316      -1.0049      1.00000
    317      -0.9985      1.00000
    318      -0.9626      1.00000
    319      -0.9306      1.00000
    320      -0.8634      1.00000
    321      -0.8381      1.00000
    322      -0.8295      1.00000
    323      -0.8290      1.00000
    324      -0.7399      1.00000
    325      -0.7265      1.00000
    326      -0.7256      1.00000
    327      -0.5160      1.00000
    328      -0.5050      1.00000
    329      -0.4827      1.00000
    330      -0.3900      1.00000
    331      -0.2996      1.00000
    332      -0.2533      1.00000
    333      -0.2485      1.00000
    334      -0.2303      1.00000
    335      -0.1842      1.00000
    336      -0.1735      1.00000
    337      -0.1470      1.00000
    338      -0.1465      1.00000
    339      -0.1329      1.00000
    340      -0.1323      1.00000
    341      -0.1307      1.00000
    342      -0.1246      1.00000
    343      -0.1242      1.00000
    344      -0.1081      1.00000
    345      -0.1003      1.00000
    346      -0.0314      1.00000
    347      -0.0036      1.00000
    348       0.0045      1.00000
    349       0.0443      1.00000
    350       0.1116      1.00000
    351       0.2098      1.00000
    352       0.3086      1.00000
    353       0.3277      1.00000
    354       0.3685      1.00000
    355       0.3749      1.00000
    356       0.3877      1.00000
    357       0.4123      1.00000
    358       0.4157      1.00000
    359       0.4502      1.00000
    360       0.4527      1.00000
    361       0.4537      1.00000
    362       0.4643      1.00000
    363       0.4851      1.00000
    364       0.5115      1.00000
    365       0.5307      1.00000
    366       0.5370      1.00000
    367       0.5470      1.00000
    368       0.5662      1.00000
    369       0.6039      1.00000
    370       0.6417      1.00000
    371       0.6510      1.00000
    372       0.6825      1.00000
    373       0.6946      1.00000
    374       0.7422      1.00000
    375       0.7483      1.00000
    376       0.7851      1.00000
    377       0.8622      1.00000
    378       0.8655      1.00000
    379       0.9674      1.00000
    380       1.0111      1.00000
    381       1.0690      1.00000
    382       1.0887      1.00000
    383       1.0946      1.00000
    384       1.1086      1.00000
    385       1.1526      1.00000
    386       1.1729      1.00000
    387       1.1771      1.00000
    388       1.2168      1.00000
    389       1.2412      1.00000
    390       1.2521      1.00000
    391       1.2577      1.00000
    392       1.2595      1.00000
    393       1.2681      1.00000
    394       1.2783      1.00000
    395       1.2839      1.00000
    396       1.3045      1.00000
    397       1.3070      1.00000
    398       1.3251      1.00000
    399       1.3455      1.00000
    400       1.3696      1.00000
    401       1.3732      1.00000
    402       1.3778      1.00000
    403       1.4059      1.00000
    404       1.4174      1.00000
    405       1.4257      1.00000
    406       1.4446      1.00000
    407       1.4544      1.00000
    408       1.4546      1.00000
    409       1.5007      1.00000
    410       1.5240      1.00000
    411       1.5635      1.00000
    412       1.6369      1.00000
    413       1.6546      1.00000
    414       1.6728      1.00000
    415       1.7560      1.00000
    416       1.8394      1.00000
    417       1.8636      1.00000
    418       1.8681      1.00000
    419       1.8925      1.00000
    420       1.9090      1.00000
    421       1.9134      1.00000
    422       1.9443      1.00000
    423       2.0028      1.00000
    424       2.0106      1.00000
    425       2.0271      1.00000
    426       2.0306      1.00000
    427       2.0388      1.00000
    428       2.0475      1.00000
    429       5.9128      0.00000
    430       6.2812      0.00000
    431       6.3517      0.00000
    432       6.7148      0.00000
    433       6.8150      0.00000
    434       6.8415      0.00000
    435       6.8455      0.00000
    436       6.8891      0.00000
    437       6.9072      0.00000
    438       6.9114      0.00000
    439       6.9133      0.00000
    440       6.9261      0.00000
    441       7.0017      0.00000
    442       7.0058      0.00000
    443       7.0300      0.00000
    444       7.0349      0.00000
    445       7.0369      0.00000
    446       7.0478      0.00000
    447       7.0727      0.00000
    448       7.0897      0.00000
    449       7.1113      0.00000
    450       7.1190      0.00000
    451       7.1225      0.00000
    452       7.1296      0.00000
    453       7.1439      0.00000
    454       7.1574      0.00000
    455       7.1917      0.00000
    456       7.2058      0.00000
    457       7.2078      0.00000
    458       7.2161      0.00000
    459       7.2188      0.00000
    460       7.2580      0.00000
    461       7.2616      0.00000
    462       7.2723      0.00000
    463       7.2932      0.00000
    464       7.3198      0.00000
    465       7.3377      0.00000
    466       7.3422      0.00000
    467       7.3500      0.00000
    468       7.3827      0.00000
    469       7.3873      0.00000
    470       7.4300      0.00000
    471       7.4396      0.00000
    472       7.4407      0.00000
    473       7.4569      0.00000
    474       7.4570      0.00000
    475       7.4618      0.00000
    476       7.4662      0.00000
    477       7.4693      0.00000
    478       7.4802      0.00000
    479       7.4927      0.00000
    480       7.4958      0.00000
    481       7.5166      0.00000
    482       7.5281      0.00000
    483       7.5313      0.00000
    484       7.5381      0.00000
    485       7.5467      0.00000
    486       7.5706      0.00000
    487       7.6180      0.00000
    488       7.6264      0.00000
    489       7.6677      0.00000
    490       7.6792      0.00000
    491       7.7137      0.00000
    492       7.7267      0.00000
    493       7.7656      0.00000
    494       7.7659      0.00000
    495       7.7866      0.00000
    496       7.8055      0.00000
    497       7.8381      0.00000
    498       7.8644      0.00000
    499       7.8774      0.00000
    500       7.9040      0.00000
    501       7.9082      0.00000
    502       7.9455      0.00000
    503       7.9663      0.00000
    504       7.9815      0.00000
    505       7.9872      0.00000
    506       8.0390      0.00000
    507       8.0571      0.00000
    508       8.1552      0.00000
    509       8.1830      0.00000
    510       8.1864      0.00000
    511       8.2419      0.00000
    512       8.2567      0.00000
    513       8.3101      0.00000
    514       8.3480      0.00000
    515       8.3558      0.00000
    516       8.3630      0.00000
    517       8.3932      0.00000
    518       8.3953      0.00000
    519       8.4011      0.00000
    520       8.4083      0.00000
    521       8.4183      0.00000
    522       8.4353      0.00000
    523       8.4694      0.00000
    524       8.4893      0.00000
    525       8.4959      0.00000
    526       8.5249      0.00000
    527       8.5402      0.00000
    528       8.6129      0.00000
    529       8.6377      0.00000
    530       8.6408      0.00000
    531       8.6862      0.00000
    532       8.7356      0.00000
    533       8.7710      0.00000
    534       8.7740      0.00000
    535       8.8401      0.00000
    536       8.9147      0.00000
    537       9.0743      0.00000
    538       9.0843      0.00000
    539       9.0996      0.00000
    540       9.1365      0.00000
    541       9.1403      0.00000
    542       9.2093      0.00000
    543       9.2102      0.00000
    544       9.2524      0.00000
    545       9.2562      0.00000
    546       9.5869      0.00000
    547       9.6384      0.00000
    548       9.6868      0.00000
    549       9.7392      0.00000
    550       9.7427      0.00000
    551       9.7605      0.00000
    552       9.7696      0.00000
    553       9.7997      0.00000
    554       9.8226      0.00000
    555       9.8407      0.00000
    556       9.8417      0.00000
    557       9.8556      0.00000
    558       9.8906      0.00000
    559       9.9439      0.00000
    560       9.9881      0.00000
    561       9.9896      0.00000
    562      10.0308      0.00000
    563      10.0360      0.00000
    564      10.0494      0.00000
    565      10.0630      0.00000
    566      10.0820      0.00000
    567      10.1060      0.00000
    568      10.1488      0.00000
 Fermi energy:         2.3967492077

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -58.5525      1.00000
      2     -58.5514      1.00000
      3     -58.5271      1.00000
      4     -58.5087      1.00000
      5     -58.5033      1.00000
      6     -58.5021      1.00000
      7     -58.4953      1.00000
      8     -58.4913      1.00000
      9     -58.4877      1.00000
     10     -58.4848      1.00000
     11     -58.4846      1.00000
     12     -58.4814      1.00000
     13     -58.4796      1.00000
     14     -58.4784      1.00000
     15     -58.4781      1.00000
     16     -58.4774      1.00000
     17     -58.4751      1.00000
     18     -58.4705      1.00000
     19     -58.4697      1.00000
     20     -58.4677      1.00000
     21     -58.4643      1.00000
     22     -58.4616      1.00000
     23     -58.4596      1.00000
     24     -58.4555      1.00000
     25     -58.4544      1.00000
     26     -58.4536      1.00000
     27     -58.4514      1.00000
     28     -58.4505      1.00000
     29     -58.4413      1.00000
     30     -58.4412      1.00000
     31     -58.2527      1.00000
     32     -58.2061      1.00000
     33     -58.2045      1.00000
     34     -58.0882      1.00000
     35     -58.0876      1.00000
     36     -33.3411      1.00000
     37     -33.3333      1.00000
     38     -33.3269      1.00000
     39     -33.3266      1.00000
     40     -33.3179      1.00000
     41     -33.3162      1.00000
     42     -33.3129      1.00000
     43     -33.2932      1.00000
     44     -33.2876      1.00000
     45     -33.2691      1.00000
     46     -33.2672      1.00000
     47     -33.2647      1.00000
     48     -33.2633      1.00000
     49     -33.2490      1.00000
     50     -33.2479      1.00000
     51     -33.2438      1.00000
     52     -33.2398      1.00000
     53     -33.2391      1.00000
     54     -33.2200      1.00000
     55     -33.2196      1.00000
     56     -33.2097      1.00000
     57     -33.2038      1.00000
     58     -33.2008      1.00000
     59     -33.1977      1.00000
     60     -33.1883      1.00000
     61     -33.1823      1.00000
     62     -33.1783      1.00000
     63     -33.1664      1.00000
     64     -33.1464      1.00000
     65     -33.1416      1.00000
     66     -33.1387      1.00000
     67     -33.1372      1.00000
     68     -33.1326      1.00000
     69     -33.1310      1.00000
     70     -33.1265      1.00000
     71     -33.1194      1.00000
     72     -33.1170      1.00000
     73     -33.1129      1.00000
     74     -33.1102      1.00000
     75     -33.1101      1.00000
     76     -33.1090      1.00000
     77     -33.1078      1.00000
     78     -33.1048      1.00000
     79     -33.0973      1.00000
     80     -33.0968      1.00000
     81     -33.0962      1.00000
     82     -33.0936      1.00000
     83     -33.0924      1.00000
     84     -33.0919      1.00000
     85     -33.0880      1.00000
     86     -33.0852      1.00000
     87     -33.0798      1.00000
     88     -33.0782      1.00000
     89     -33.0595      1.00000
     90     -33.0554      1.00000
     91     -33.0532      1.00000
     92     -33.0501      1.00000
     93     -33.0488      1.00000
     94     -33.0418      1.00000
     95     -33.0415      1.00000
     96     -33.0378      1.00000
     97     -33.0354      1.00000
     98     -33.0272      1.00000
     99     -33.0256      1.00000
    100     -33.0198      1.00000
    101     -33.0075      1.00000
    102     -33.0057      1.00000
    103     -32.9967      1.00000
    104     -32.9952      1.00000
    105     -32.9918      1.00000
    106     -32.9916      1.00000
    107     -32.9883      1.00000
    108     -32.9817      1.00000
    109     -32.9806      1.00000
    110     -32.9770      1.00000
    111     -32.9756      1.00000
    112     -32.9704      1.00000
    113     -32.9648      1.00000
    114     -32.9631      1.00000
    115     -32.9592      1.00000
    116     -32.9579      1.00000
    117     -32.9574      1.00000
    118     -32.9571      1.00000
    119     -32.9475      1.00000
    120     -32.9410      1.00000
    121     -32.9360      1.00000
    122     -32.9289      1.00000
    123     -32.9194      1.00000
    124     -32.9166      1.00000
    125     -32.9163      1.00000
    126     -32.9136      1.00000
    127     -32.9066      1.00000
    128     -32.9064      1.00000
    129     -32.8999      1.00000
    130     -32.8338      1.00000
    131     -32.8124      1.00000
    132     -32.8013      1.00000
    133     -32.7640      1.00000
    134     -32.7561      1.00000
    135     -32.7162      1.00000
    136     -32.7003      1.00000
    137     -32.6539      1.00000
    138     -32.6516      1.00000
    139     -32.6433      1.00000
    140     -32.6327      1.00000
    141     -17.2059      1.00000
    142     -16.8387      1.00000
    143     -16.8258      1.00000
    144     -16.8033      1.00000
    145     -16.7485      1.00000
    146     -16.6192      1.00000
    147     -16.5903      1.00000
    148     -16.5854      1.00000
    149     -16.5448      1.00000
    150     -16.5259      1.00000
    151     -16.4540      1.00000
    152     -16.3058      1.00000
    153     -16.3055      1.00000
    154     -16.2471      1.00000
    155     -16.1767      1.00000
    156     -16.0960      1.00000
    157     -16.0079      1.00000
    158     -16.0026      1.00000
    159     -15.9950      1.00000
    160     -15.9762      1.00000
    161     -15.9754      1.00000
    162     -15.9634      1.00000
    163     -15.9605      1.00000
    164     -15.9584      1.00000
    165     -15.9447      1.00000
    166     -15.9292      1.00000
    167     -15.9260      1.00000
    168     -15.9188      1.00000
    169     -15.9064      1.00000
    170     -15.9035      1.00000
    171     -15.8963      1.00000
    172     -15.8892      1.00000
    173     -15.8841      1.00000
    174     -15.8765      1.00000
    175     -15.8634      1.00000
    176     -15.8220      1.00000
    177     -15.8077      1.00000
    178     -15.7459      1.00000
    179     -15.7395      1.00000
    180     -15.7130      1.00000
    181     -15.6945      1.00000
    182     -15.6850      1.00000
    183     -15.6730      1.00000
    184     -15.6601      1.00000
    185     -15.6270      1.00000
    186     -15.6244      1.00000
    187     -15.6045      1.00000
    188     -15.5963      1.00000
    189     -15.5942      1.00000
    190     -15.5781      1.00000
    191     -15.5602      1.00000
    192     -15.5566      1.00000
    193     -15.5508      1.00000
    194     -15.5411      1.00000
    195     -15.5356      1.00000
    196     -15.5235      1.00000
    197     -15.5132      1.00000
    198     -15.4944      1.00000
    199     -15.4912      1.00000
    200     -15.4730      1.00000
    201     -15.4692      1.00000
    202     -15.4224      1.00000
    203     -15.4104      1.00000
    204     -15.3852      1.00000
    205     -15.3752      1.00000
    206     -15.3745      1.00000
    207     -15.0314      1.00000
    208     -15.0159      1.00000
    209     -14.8148      1.00000
    210     -14.6276      1.00000
    211     -14.6129      1.00000
    212     -14.4920      1.00000
    213      -3.0528      1.00000
    214      -3.0444      1.00000
    215      -3.0301      1.00000
    216      -3.0239      1.00000
    217      -3.0225      1.00000
    218      -3.0102      1.00000
    219      -2.9837      1.00000
    220      -2.9771      1.00000
    221      -2.9737      1.00000
    222      -2.9499      1.00000
    223      -2.9487      1.00000
    224      -2.9354      1.00000
    225      -2.9202      1.00000
    226      -2.9141      1.00000
    227      -2.8881      1.00000
    228      -2.8651      1.00000
    229      -2.8361      1.00000
    230      -2.8219      1.00000
    231      -2.8080      1.00000
    232      -2.7112      1.00000
    233      -2.7065      1.00000
    234      -2.5710      1.00000
    235      -2.5501      1.00000
    236      -2.4312      1.00000
    237      -2.3864      1.00000
    238      -2.3848      1.00000
    239      -2.3837      1.00000
    240      -2.3780      1.00000
    241      -2.2849      1.00000
    242      -2.2262      1.00000
    243      -2.2259      1.00000
    244      -2.2218      1.00000
    245      -2.0882      1.00000
    246      -2.0306      1.00000
    247      -1.9876      1.00000
    248      -1.9533      1.00000
    249      -1.9476      1.00000
    250      -1.9470      1.00000
    251      -1.9388      1.00000
    252      -1.9267      1.00000
    253      -1.9242      1.00000
    254      -1.9189      1.00000
    255      -1.9099      1.00000
    256      -1.9062      1.00000
    257      -1.9022      1.00000
    258      -1.8800      1.00000
    259      -1.8788      1.00000
    260      -1.8438      1.00000
    261      -1.8170      1.00000
    262      -1.8155      1.00000
    263      -1.8145      1.00000
    264      -1.7984      1.00000
    265      -1.7691      1.00000
    266      -1.7579      1.00000
    267      -1.7340      1.00000
    268      -1.6897      1.00000
    269      -1.6585      1.00000
    270      -1.6535      1.00000
    271      -1.6348      1.00000
    272      -1.6314      1.00000
    273      -1.6228      1.00000
    274      -1.5053      1.00000
    275      -1.4558      1.00000
    276      -1.4356      1.00000
    277      -1.4078      1.00000
    278      -1.3782      1.00000
    279      -1.3701      1.00000
    280      -1.3531      1.00000
    281      -1.3335      1.00000
    282      -1.3183      1.00000
    283      -1.2880      1.00000
    284      -1.2863      1.00000
    285      -1.2741      1.00000
    286      -1.2698      1.00000
    287      -1.2554      1.00000
    288      -1.2460      1.00000
    289      -1.2299      1.00000
    290      -1.2226      1.00000
    291      -1.2186      1.00000
    292      -1.2150      1.00000
    293      -1.1921      1.00000
    294      -1.1801      1.00000
    295      -1.1677      1.00000
    296      -1.1454      1.00000
    297      -1.1435      1.00000
    298      -1.1371      1.00000
    299      -1.1218      1.00000
    300      -1.1182      1.00000
    301      -1.0860      1.00000
    302      -1.0800      1.00000
    303      -1.0794      1.00000
    304      -1.0694      1.00000
    305      -1.0431      1.00000
    306      -1.0390      1.00000
    307      -1.0378      1.00000
    308      -1.0280      1.00000
    309      -1.0140      1.00000
    310      -1.0063      1.00000
    311      -0.9955      1.00000
    312      -0.9887      1.00000
    313      -0.9308      1.00000
    314      -0.9125      1.00000
    315      -0.9100      1.00000
    316      -0.8850      1.00000
    317      -0.8662      1.00000
    318      -0.8221      1.00000
    319      -0.8203      1.00000
    320      -0.7623      1.00000
    321      -0.7371      1.00000
    322      -0.6913      1.00000
    323      -0.5870      1.00000
    324      -0.5713      1.00000
    325      -0.5588      1.00000
    326      -0.3494      1.00000
    327      -0.2715      1.00000
    328      -0.2467      1.00000
    329      -0.2408      1.00000
    330      -0.2187      1.00000
    331      -0.2088      1.00000
    332      -0.1817      1.00000
    333      -0.1665      1.00000
    334      -0.1370      1.00000
    335      -0.1294      1.00000
    336      -0.1272      1.00000
    337      -0.1233      1.00000
    338      -0.1218      1.00000
    339      -0.1159      1.00000
    340      -0.0978      1.00000
    341      -0.0363      1.00000
    342      -0.0141      1.00000
    343       0.0181      1.00000
    344       0.0405      1.00000
    345       0.0949      1.00000
    346       0.1595      1.00000
    347       0.2070      1.00000
    348       0.3380      1.00000
    349       0.3796      1.00000
    350       0.3978      1.00000
    351       0.4266      1.00000
    352       0.4467      1.00000
    353       0.4485      1.00000
    354       0.4516      1.00000
    355       0.4518      1.00000
    356       0.4687      1.00000
    357       0.4871      1.00000
    358       0.4921      1.00000
    359       0.5381      1.00000
    360       0.5450      1.00000
    361       0.5559      1.00000
    362       0.5702      1.00000
    363       0.5889      1.00000
    364       0.6192      1.00000
    365       0.6683      1.00000
    366       0.6967      1.00000
    367       0.7148      1.00000
    368       0.7179      1.00000
    369       0.7889      1.00000
    370       0.7942      1.00000
    371       0.7976      1.00000
    372       0.8675      1.00000
    373       0.8723      1.00000
    374       0.9297      1.00000
    375       0.9696      1.00000
    376       1.0778      1.00000
    377       1.0996      1.00000
    378       1.1393      1.00000
    379       1.1680      1.00000
    380       1.1730      1.00000
    381       1.1761      1.00000
    382       1.2003      1.00000
    383       1.2360      1.00000
    384       1.2604      1.00000
    385       1.2617      1.00000
    386       1.2638      1.00000
    387       1.2713      1.00000
    388       1.2831      1.00000
    389       1.3000      1.00000
    390       1.3217      1.00000
    391       1.3233      1.00000
    392       1.3292      1.00000
    393       1.3306      1.00000
    394       1.3591      1.00000
    395       1.3765      1.00000
    396       1.3805      1.00000
    397       1.3902      1.00000
    398       1.4161      1.00000
    399       1.4527      1.00000
    400       1.4720      1.00000
    401       1.4768      1.00000
    402       1.5090      1.00000
    403       1.5464      1.00000
    404       1.5516      1.00000
    405       1.5826      1.00000
    406       1.5972      1.00000
    407       1.6272      1.00000
    408       1.6927      1.00000
    409       1.7016      1.00000
    410       1.7240      1.00000
    411       1.7771      1.00000
    412       1.8534      1.00000
    413       1.8653      1.00000
    414       1.9089      1.00000
    415       1.9119      1.00000
    416       1.9212      1.00000
    417       2.0002      1.00000
    418       2.0057      1.00000
    419       2.0132      1.00000
    420       2.0472      1.00000
    421       2.0939      1.00000
    422       2.0985      1.00000
    423       2.1208      1.00000
    424       2.1457      1.00000
    425       4.6873      0.00000
    426       4.7192      0.00000
    427       4.7569      0.00000
    428       4.7808      0.00000
    429       5.9115      0.00000
    430       6.2694      0.00000
    431       6.3730      0.00000
    432       6.7140      0.00000
    433       6.8094      0.00000
    434       6.8370      0.00000
    435       6.8512      0.00000
    436       6.8853      0.00000
    437       6.9085      0.00000
    438       6.9249      0.00000
    439       6.9257      0.00000
    440       6.9282      0.00000
    441       6.9964      0.00000
    442       7.0218      0.00000
    443       7.0278      0.00000
    444       7.0299      0.00000
    445       7.0421      0.00000
    446       7.0591      0.00000
    447       7.0798      0.00000
    448       7.0902      0.00000
    449       7.1166      0.00000
    450       7.1326      0.00000
    451       7.1343      0.00000
    452       7.1514      0.00000
    453       7.1567      0.00000
    454       7.1574      0.00000
    455       7.1924      0.00000
    456       7.2066      0.00000
    457       7.2171      0.00000
    458       7.2613      0.00000
    459       7.2620      0.00000
    460       7.2646      0.00000
    461       7.2717      0.00000
    462       7.2864      0.00000
    463       7.2881      0.00000
    464       7.3192      0.00000
    465       7.3409      0.00000
    466       7.3453      0.00000
    467       7.3473      0.00000
    468       7.3781      0.00000
    469       7.3920      0.00000
    470       7.4235      0.00000
    471       7.4410      0.00000
    472       7.4490      0.00000
    473       7.4592      0.00000
    474       7.4622      0.00000
    475       7.4664      0.00000
    476       7.4931      0.00000
    477       7.4968      0.00000
    478       7.5027      0.00000
    479       7.5086      0.00000
    480       7.5103      0.00000
    481       7.5143      0.00000
    482       7.5211      0.00000
    483       7.5389      0.00000
    484       7.5643      0.00000
    485       7.5722      0.00000
    486       7.6017      0.00000
    487       7.6611      0.00000
    488       7.6786      0.00000
    489       7.7071      0.00000
    490       7.7336      0.00000
    491       7.7641      0.00000
    492       7.7664      0.00000
    493       7.7686      0.00000
    494       7.7869      0.00000
    495       7.7893      0.00000
    496       7.8670      0.00000
    497       7.8727      0.00000
    498       7.8959      0.00000
    499       7.9044      0.00000
    500       7.9102      0.00000
    501       7.9188      0.00000
    502       7.9479      0.00000
    503       7.9954      0.00000
    504       8.0108      0.00000
    505       8.0499      0.00000
    506       8.0637      0.00000
    507       8.1580      0.00000
    508       8.1917      0.00000
    509       8.2068      0.00000
    510       8.2629      0.00000
    511       8.2630      0.00000
    512       8.3112      0.00000
    513       8.3293      0.00000
    514       8.3533      0.00000
    515       8.3543      0.00000
    516       8.3624      0.00000
    517       8.3972      0.00000
    518       8.4028      0.00000
    519       8.4054      0.00000
    520       8.4183      0.00000
    521       8.4243      0.00000
    522       8.4426      0.00000
    523       8.4712      0.00000
    524       8.4904      0.00000
    525       8.4969      0.00000
    526       8.5351      0.00000
    527       8.6155      0.00000
    528       8.6215      0.00000
    529       8.6646      0.00000
    530       8.6708      0.00000
    531       8.6891      0.00000
    532       8.7459      0.00000
    533       8.7762      0.00000
    534       8.7810      0.00000
    535       8.8485      0.00000
    536       8.9208      0.00000
    537       9.0734      0.00000
    538       9.0881      0.00000
    539       9.1134      0.00000
    540       9.1375      0.00000
    541       9.1406      0.00000
    542       9.2111      0.00000
    543       9.2197      0.00000
    544       9.2566      0.00000
    545       9.2844      0.00000
    546       9.6023      0.00000
    547       9.6381      0.00000
    548       9.7010      0.00000
    549       9.7455      0.00000
    550       9.7608      0.00000
    551       9.7711      0.00000
    552       9.7801      0.00000
    553       9.8125      0.00000
    554       9.8280      0.00000
    555       9.8444      0.00000
    556       9.8450      0.00000
    557       9.8550      0.00000
    558       9.8945      0.00000
    559       9.9608      0.00000
    560       9.9991      0.00000
    561      10.0137      0.00000
    562      10.0387      0.00000
    563      10.0422      0.00000
    564      10.0524      0.00000
    565      10.0678      0.00000
    566      10.0851      0.00000
    567      10.1091      0.00000
    568      10.1516      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
 -4.752 -19.268   0.013   0.011   0.000  -0.015  -0.011  -0.000
-19.268   7.223   0.007   0.003  -0.000   0.002   0.002   0.000
  0.013   0.007 -23.171   0.012  -0.000   7.562  -0.009   0.000
  0.011   0.003   0.012 -23.233  -0.000  -0.009   7.605   0.000
  0.000  -0.000  -0.000  -0.000 -23.243   0.000   0.000   7.612
 -0.015   0.002   7.562  -0.009   0.000   6.377   0.004  -0.000
 -0.011   0.002  -0.009   7.605   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.612  -0.000  -0.000   6.356
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.023   0.011  -0.000  -0.009  -0.008   0.000
 -0.006  -0.009  -0.010   0.007   0.000   0.006  -0.006   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.018  -0.011   0.000   0.011   0.002  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.006   0.008   0.028   0.013  -0.000  -0.011  -0.010   0.000
 -0.008  -0.011  -0.012   0.009   0.000   0.007  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.001   0.000   0.000  -0.005
 -0.027  -0.012  -0.022  -0.013   0.000   0.013   0.003  -0.000
 pseudopotential strength for first ion, spin component:           2
 -4.754 -19.265   0.015   0.012   0.000  -0.016  -0.011  -0.000
-19.265   7.221   0.006   0.002  -0.000   0.002   0.002   0.000
  0.015   0.006 -23.170   0.012  -0.000   7.562  -0.009   0.000
  0.012   0.002   0.012 -23.232  -0.000  -0.009   7.604   0.000
  0.000  -0.000  -0.000  -0.000 -23.241   0.000   0.000   7.611
 -0.016   0.002   7.562  -0.009   0.000   6.378   0.004  -0.000
 -0.011   0.002  -0.009   7.604   0.000   0.004   6.363  -0.000
 -0.000   0.000   0.000   0.000   7.611  -0.000  -0.000   6.357
 -0.000  -0.000  -0.000  -0.000   0.010   0.000   0.000  -0.007
  0.005   0.006   0.024   0.011  -0.000  -0.010  -0.008   0.000
 -0.006  -0.009  -0.011   0.007   0.000   0.007  -0.006   0.000
 -0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.004
 -0.022  -0.010  -0.020  -0.012   0.000   0.012   0.003  -0.000
 -0.000  -0.000  -0.000  -0.000   0.012   0.000   0.000  -0.009
  0.007   0.007   0.029   0.014  -0.000  -0.012  -0.010   0.000
 -0.008  -0.010  -0.013   0.008   0.000   0.008  -0.007   0.000
 -0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.005
 -0.028  -0.011  -0.025  -0.014   0.000   0.015   0.004  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.987  -0.138   0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.015  -0.007  -0.000  -0.021   0.000  -0.013   0.007
 -0.138   1.528  -0.003  -0.000  -0.000  -0.037  -0.003   0.000  -0.002   0.188  -0.195  -0.000  -0.152   0.001  -0.115   0.119
  0.000  -0.003   1.962   0.000   0.000  -0.080   0.001  -0.000   0.000  -0.069   0.014   0.000   0.031  -0.000   0.061  -0.011
  0.000  -0.000   0.000   1.963  -0.000   0.001  -0.083  -0.000   0.000  -0.005   0.013   0.000   0.056  -0.000   0.003  -0.012
 -0.000  -0.000   0.000  -0.000   1.962  -0.000  -0.000  -0.083   0.004   0.000  -0.000   0.051  -0.000  -0.004  -0.000   0.000
 -0.000  -0.037  -0.080   0.001  -0.000   0.228   0.006  -0.000   0.001  -0.429   0.067   0.000   0.143  -0.001   0.269  -0.038
  0.000  -0.003   0.001  -0.083  -0.000   0.006   0.193   0.000   0.000  -0.036   0.033  -0.000   0.275  -0.000   0.024  -0.018
  0.000   0.000  -0.000  -0.000  -0.083  -0.000   0.000   0.207  -0.002   0.001  -0.000   0.319  -0.001  -0.000  -0.000   0.000
 -0.000  -0.002   0.000   0.000   0.004   0.001   0.000  -0.002   2.824  -0.003   0.003   0.191   0.009  -1.673   0.002  -0.002
  0.015   0.188  -0.069  -0.005   0.000  -0.429  -0.036   0.001  -0.003   3.899  -0.255  -0.002  -0.517   0.002  -2.422   0.147
 -0.007  -0.195   0.014   0.013  -0.000   0.067   0.033  -0.000   0.003  -0.255   8.564   0.002   0.236  -0.002   0.145  -5.556
 -0.000  -0.000   0.000   0.000   0.051   0.000  -0.000   0.319   0.191  -0.002   0.002   3.294   0.001  -0.119   0.001  -0.002
 -0.021  -0.152   0.031   0.056  -0.000   0.143   0.275  -0.001   0.009  -0.517   0.236   0.001   9.919  -0.006   0.327  -0.141
  0.000   0.001  -0.000  -0.000  -0.004  -0.001  -0.000  -0.000  -1.673   0.002  -0.002  -0.119  -0.006   0.994  -0.001   0.001
 -0.013  -0.115   0.061   0.003  -0.000   0.269   0.024  -0.000   0.002  -2.422   0.145   0.001   0.327  -0.001   1.526  -0.090
  0.007   0.119  -0.011  -0.012   0.000  -0.038  -0.018   0.000  -0.002   0.147  -5.556  -0.002  -0.141   0.001  -0.090   3.650
  0.000   0.000  -0.000  -0.000  -0.047  -0.000   0.000  -0.211  -0.120   0.001  -0.002  -2.091  -0.001   0.075  -0.001   0.001
  0.019   0.084  -0.025  -0.050   0.000  -0.091  -0.194   0.000  -0.006   0.327  -0.141  -0.001  -6.530   0.004  -0.217   0.090
 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   0.006  -0.000   0.000  -0.000  -0.004  -0.001   0.000  -0.000   0.009  -0.006  -0.000  -0.014   0.000  -0.006   0.003
 -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   0.000   0.000  -0.000  -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  -0.004   0.000   0.000  -0.000   0.002   0.001  -0.000   0.000  -0.005   0.003   0.000   0.008  -0.000   0.003  -0.002
 -0.000  -0.001   0.000  -0.000  -0.000   0.001   0.000  -0.000   0.000  -0.002   0.001   0.000   0.003  -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  -0.000   0.002  -0.000   0.000   0.001   0.000  -0.003   0.000  -0.000
  0.000   0.009  -0.001  -0.000   0.000  -0.005  -0.002   0.000  -0.000   0.015  -0.009  -0.000  -0.021   0.000  -0.012   0.006
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.009   0.005   0.000   0.014  -0.000   0.006  -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
 -0.001  -0.014   0.002   0.001  -0.000   0.008   0.003  -0.000   0.000  -0.021   0.014   0.000   0.029  -0.000   0.013  -0.008
  0.000   0.000  -0.000  -0.000  -0.000  -0.000  -0.000   0.000  -0.003   0.000  -0.000  -0.001  -0.000   0.003  -0.000   0.000
 -0.000  -0.006   0.001   0.000  -0.000   0.003   0.001  -0.000   0.000  -0.012   0.006   0.000   0.013  -0.000   0.008  -0.004
  0.000   0.003  -0.001  -0.000   0.000  -0.002  -0.001   0.000  -0.000   0.006  -0.003  -0.000  -0.008   0.000  -0.004   0.002
  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   0.008  -0.002  -0.001   0.000  -0.004  -0.001   0.000  -0.000   0.013  -0.008  -0.000  -0.017   0.000  -0.008   0.005


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





 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.319   1.617  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.261
   10        2.240   6.331   1.690  10.261
   11        2.239   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.622  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.175
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.130
   66        1.577   3.563   0.000   5.140
   67        1.576   3.549   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.124
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.744 475.654  57.035 724.433



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.001
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 
    CHARGE:  cpu time    0.1195: real time    0.1209
    FORLOC:  cpu time    0.0328: real time    0.0330
    FORHF :  cpu time  113.8864: real time  117.5282
    FORNL :  cpu time    0.9662: real time    0.9995
    STRESS:  cpu time    2.5351: real time    2.6426
    FORCOR:  cpu time    0.3505: real time    0.3517
    FORHAR:  cpu time    0.0452: real time    0.0456
    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  -21674.98599-21529.03568-14632.89804    -1.51640    -0.15073     5.22724
  Hartree  7187.03903  7210.78348 11744.25558    -0.72767    -0.11768     2.88077
  E(xc)   -3309.35232 -3309.56716 -3308.26603    -0.00145    -0.00004     0.00616
  Local     165.25133    33.88892-11325.00658     2.16933     0.26718    -8.10360
  n-local -1025.27247 -1019.70731 -1022.55634     0.01071     0.00109    -0.08839
  augment  2313.42523  2309.60953  2305.15696    -0.00635     0.00034     0.04614
  Kinetic 15846.89987 15812.43087 15745.15074     0.08473     0.00400     0.10777
  Fock    -2678.05713 -2678.73858 -2680.33316     0.01656    -0.02279    -0.06891
  -------------------------------------------------------------------------------------
  Total      -5.80923    -1.09271    -5.25363     0.02947    -0.01862     0.00719
  in kB      -7.58040    -1.42586    -6.85541     0.03845    -0.02429     0.00938
  external pressure =       -5.29 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
 -----------------------------------------------------------------------------------------------
   0.968E-01 0.108E+03 -.378E+02   -.968E-01 -.108E+03 0.381E+02   -.286E-02 -.117E+01 -.406E+00   0.184E-02 -.174E-01 0.412E-02
   -.135E+00 -.108E+03 -.379E+02   0.134E+00 0.108E+03 0.382E+02   0.287E-02 0.117E+01 -.406E+00   0.234E-02 0.178E-01 0.665E-02
   0.135E+03 0.205E+00 -.226E+02   -.134E+03 -.197E+00 0.223E+02   0.368E+00 0.773E-02 -.356E+00   -.280E-03 0.122E-04 -.885E-02
   0.234E+02 0.490E+02 0.119E+00   -.235E+02 -.489E+02 -.151E+00   -.101E+00 0.186E+00 0.709E-01   -.200E-02 -.712E-02 0.236E-02
   0.233E+02 -.487E+02 0.318E+00   -.234E+02 0.485E+02 -.337E+00   -.897E-01 -.182E+00 0.756E-01   -.411E-02 0.409E-02 0.101E-02
   -.135E+03 -.186E+00 -.227E+02   0.134E+03 0.185E+00 0.223E+02   -.364E+00 -.509E-02 -.357E+00   -.103E-02 -.386E-02 -.977E-02
   -.232E+02 0.488E+02 0.337E+00   0.232E+02 -.486E+02 -.351E+00   0.972E-01 0.183E+00 0.757E-01   0.302E-04 -.588E-02 0.111E-02
   -.234E+02 -.490E+02 0.880E-01   0.235E+02 0.488E+02 -.118E+00   0.108E+00 -.183E+00 0.701E-01   0.159E-02 0.349E-02 0.762E-03
   0.275E+00 -.202E+03 -.980E+02   -.299E+00 0.202E+03 0.996E+02   0.496E-02 -.898E+00 0.253E+01   0.107E-02 0.102E-01 -.178E-02
   -.123E+00 0.202E+03 -.980E+02   0.142E+00 -.202E+03 0.995E+02   -.112E-04 0.898E+00 0.253E+01   -.216E-02 -.791E-02 -.901E-03
   -.288E+00 0.491E-01 -.123E+02   0.286E+00 -.479E-01 0.130E+02   -.561E-02 -.956E-03 0.275E+00   0.711E-03 0.670E-03 0.307E-02
   0.476E+02 -.464E+02 -.501E+02   -.479E+02 0.462E+02 0.497E+02   -.212E+00 -.908E-01 -.369E+00   0.322E-02 0.690E-02 0.412E-02
   0.483E+02 0.457E+02 -.505E+02   -.485E+02 -.455E+02 0.501E+02   -.737E-01 0.388E-01 -.377E+00   0.333E-02 0.241E-03 0.479E-02
   0.142E+02 0.120E+00 -.177E+02   -.142E+02 -.130E+00 0.176E+02   -.977E-01 0.196E-02 -.121E+00   0.452E-02 0.161E-03 0.259E-03
   -.484E+02 -.456E+02 -.504E+02   0.487E+02 0.455E+02 0.500E+02   0.673E-01 -.354E-01 -.372E+00   -.289E-02 0.128E-03 0.350E-02
   -.477E+02 0.465E+02 -.503E+02   0.479E+02 -.463E+02 0.499E+02   0.208E+00 0.972E-01 -.378E+00   -.113E-01 -.975E-02 0.279E-02
   -.149E+02 -.173E+00 -.177E+02   0.149E+02 0.186E+00 0.176E+02   0.791E-01 -.126E-02 -.122E+00   -.212E-02 0.453E-03 0.381E-02
   0.302E+02 -.503E+02 0.669E+01   -.306E+02 0.498E+02 -.619E+01   -.522E+00 -.377E+00 0.196E+00   0.755E-03 0.318E-02 -.187E-02
   0.299E+02 0.502E+02 0.738E+01   -.304E+02 -.498E+02 -.686E+01   -.476E+00 0.410E+00 0.233E+00   -.111E-02 -.397E-02 0.181E-02
   0.661E+01 0.412E+00 0.105E+02   -.667E+01 -.414E+00 -.105E+02   -.524E-01 0.451E-01 0.103E-01   -.183E-01 -.590E-02 0.810E-02
   0.314E+00 -.201E+02 0.484E+01   -.315E+00 0.199E+02 -.471E+01   -.197E-01 -.206E+00 0.856E-01   -.475E-02 0.818E-02 -.708E-02
   -.162E+00 0.202E+02 0.478E+01   0.170E+00 -.200E+02 -.466E+01   0.219E-01 0.205E+00 0.847E-01   -.475E-03 -.871E-02 -.360E-02
   0.708E+00 -.199E+00 0.743E+01   -.698E+00 0.201E+00 -.737E+01   0.554E-01 -.198E-01 0.997E-01   -.717E-02 -.177E-02 -.237E-02
   -.299E+02 -.503E+02 0.748E+01   0.304E+02 0.499E+02 -.696E+01   0.472E+00 -.412E+00 0.236E+00   -.152E-03 0.800E-02 0.209E-02
   -.301E+02 0.503E+02 0.658E+01   0.305E+02 -.498E+02 -.609E+01   0.526E+00 0.376E+00 0.196E+00   0.362E-02 -.492E-02 0.130E-02
   -.606E+01 -.188E+00 0.107E+02   0.616E+01 0.190E+00 -.107E+02   0.125E+00 -.287E-01 0.229E-01   -.894E-02 0.434E-02 0.395E-02
   0.149E+03 0.174E-01 0.223E+03   -.148E+03 -.736E-02 -.222E+03   0.631E+00 0.276E-02 0.115E+01   -.209E-03 0.357E-02 -.152E-01
   0.381E+02 0.601E+02 0.274E+02   -.381E+02 -.601E+02 -.276E+02   -.559E-01 -.668E-01 -.234E+00   0.329E-02 -.247E-02 -.574E-02
   0.380E+02 -.606E+02 0.274E+02   -.381E+02 0.606E+02 -.276E+02   -.485E-01 0.531E-01 -.237E+00   0.212E-02 0.608E-02 0.328E-03
   -.123E+00 -.409E-01 0.507E+02   0.122E+00 0.385E-01 -.502E+02   -.496E-02 -.207E-02 0.694E+00   0.295E-02 0.270E-02 -.898E-02
   0.218E+00 0.221E+02 0.162E+02   -.225E+00 -.221E+02 -.162E+02   -.540E-02 0.215E-01 0.322E-01   0.647E-04 -.413E-02 0.973E-03
   0.204E-01 -.219E+02 0.163E+02   -.139E-01 0.220E+02 -.163E+02   0.432E-02 -.166E-01 0.324E-01   0.603E-03 0.101E-01 0.728E-03
   -.149E+03 0.139E+00 0.223E+03   0.148E+03 -.149E+00 -.222E+03   -.633E+00 0.301E-02 0.116E+01   0.690E-02 -.638E-02 -.125E-01
   -.380E+02 0.605E+02 0.275E+02   0.381E+02 -.605E+02 -.276E+02   0.485E-01 -.550E-01 -.237E+00   -.113E-02 -.979E-02 0.603E-03
   -.381E+02 -.602E+02 0.272E+02   0.382E+02 0.602E+02 -.274E+02   0.553E-01 0.673E-01 -.240E+00   -.682E-03 0.283E-02 -.431E-02
   -.445E-02 -.588E-01 -.111E+03   0.843E-02 0.612E-01 0.112E+03   -.502E-02 -.973E-03 -.674E+00   0.180E-02 0.534E-04 0.140E-01
   0.346E+00 0.368E+02 0.767E+02   -.389E+00 -.362E+02 -.834E+02   0.400E-01 -.497E+00 0.588E+01   -.186E-02 -.846E-02 -.333E-02
   -.493E+00 -.367E+02 0.766E+02   0.545E+00 0.361E+02 -.834E+02   -.498E-01 0.500E+00 0.588E+01   0.362E-02 0.924E-02 -.309E-02
   0.374E+02 0.498E+00 0.829E+02   -.368E+02 -.564E+00 -.911E+02   -.521E+00 0.601E-01 0.718E+01   0.903E-02 -.218E-02 0.113E-02
   0.391E+01 0.166E+02 0.869E+02   -.314E+01 -.166E+02 -.939E+02   -.667E+00 -.461E-01 0.614E+01   0.182E-02 -.504E-02 0.188E-02
   0.361E+01 -.158E+02 0.866E+02   -.281E+01 0.156E+02 -.937E+02   -.691E+00 0.128E+00 0.612E+01   -.442E-05 0.365E-02 0.171E-02
   -.374E+02 -.628E+00 0.829E+02   0.368E+02 0.704E+00 -.911E+02   0.520E+00 -.680E-01 0.717E+01   -.106E-01 0.172E-02 0.205E-02
   -.371E+01 0.159E+02 0.866E+02   0.292E+01 -.157E+02 -.936E+02   0.690E+00 -.129E+00 0.612E+01   -.111E-02 -.266E-02 0.217E-02
   -.399E+01 -.167E+02 0.870E+02   0.324E+01 0.166E+02 -.940E+02   0.658E+00 0.433E-01 0.615E+01   -.221E-02 0.597E-02 0.267E-02
   0.229E+00 -.311E+03 -.214E+03   -.263E+00 0.329E+03 0.230E+03   0.337E-01 -.154E+02 -.140E+02   -.339E-02 0.113E-01 0.854E-02
   -.133E+00 0.311E+03 -.214E+03   0.153E+00 -.328E+03 0.230E+03   -.230E-01 0.154E+02 -.140E+02   0.513E-02 -.118E-01 0.460E-02
   0.190E-01 -.384E-01 -.120E+03   -.239E-01 0.439E-01 0.127E+03   0.450E-02 -.502E-02 -.663E+01   0.474E-04 -.525E-04 0.157E-02
   0.657E+02 -.207E+02 -.105E+03   -.678E+02 0.196E+02 0.112E+03   0.184E+01 0.945E+00 -.601E+01   -.174E-02 0.606E-02 0.777E-03
   0.659E+02 0.202E+02 -.105E+03   -.680E+02 -.190E+02 0.111E+03   0.185E+01 -.984E+00 -.599E+01   -.153E-02 -.677E-02 -.974E-03
   0.426E+01 -.152E-01 -.996E+02   -.417E+01 0.143E-01 0.106E+03   -.700E-01 0.605E-03 -.599E+01   -.218E-02 0.153E-02 0.591E-02
   -.659E+02 -.203E+02 -.105E+03   0.680E+02 0.192E+02 0.112E+03   -.185E+01 0.976E+00 -.599E+01   0.105E-02 0.920E-02 0.103E-02
   -.656E+02 0.206E+02 -.105E+03   0.677E+02 -.195E+02 0.112E+03   -.183E+01 -.948E+00 -.600E+01   0.514E-03 -.494E-02 0.126E-02
   -.420E+01 0.239E-02 -.998E+02   0.411E+01 0.129E-02 0.107E+03   0.759E-01 -.502E-02 -.600E+01   0.266E-02 -.415E-03 0.501E-02
   0.692E-01 0.389E-01 0.150E+03   -.798E-01 -.387E-01 -.152E+03   0.804E-02 -.110E-03 0.150E+01   0.144E-02 -.396E-03 -.194E-01
   0.111E-01 0.502E+02 -.744E+02   -.197E-01 -.504E+02 0.815E+02   0.850E-02 0.195E+00 -.619E+01   0.336E-03 -.199E-02 0.151E-02
   0.491E-02 -.502E+02 -.745E+02   -.606E-02 0.504E+02 0.816E+02   -.174E-02 -.190E+00 -.620E+01   0.310E-02 0.221E-02 0.243E-02
   0.404E+02 0.161E-01 -.464E+02   -.396E+02 -.221E-01 0.504E+02   -.703E+00 0.558E-02 -.346E+01   -.569E-03 -.130E-03 -.369E-03
   0.159E+02 0.142E+02 -.934E+02   -.163E+02 -.139E+02 0.101E+03   0.329E+00 -.226E+00 -.654E+01   0.304E-02 -.896E-02 -.164E-02
   0.156E+02 -.141E+02 -.937E+02   -.160E+02 0.138E+02 0.101E+03   0.303E+00 0.241E+00 -.656E+01   -.637E-05 0.897E-02 -.220E-02
   -.402E+02 -.563E-02 -.464E+02   0.394E+02 0.978E-02 0.504E+02   0.716E+00 -.401E-02 -.347E+01   -.121E-02 0.411E-03 -.353E-03
   -.155E+02 0.143E+02 -.936E+02   0.159E+02 -.140E+02 0.101E+03   -.290E+00 -.228E+00 -.656E+01   -.343E-02 -.900E-02 -.311E-02
   -.158E+02 -.143E+02 -.934E+02   0.161E+02 0.140E+02 0.101E+03   -.318E+00 0.225E+00 -.654E+01   -.343E-02 0.927E-02 -.107E-02
   0.265E+03 0.113E+00 0.124E+03   -.283E+03 -.152E+00 -.136E+03   0.155E+02 0.386E-01 0.107E+02   -.199E-02 -.415E-02 -.214E-02
   0.300E+02 0.374E+02 0.103E+03   -.305E+02 -.368E+02 -.110E+03   0.483E+00 -.494E+00 0.673E+01   0.590E-02 -.418E-02 0.442E-02
   0.299E+02 -.378E+02 0.103E+03   -.304E+02 0.372E+02 -.110E+03   0.456E+00 0.467E+00 0.676E+01   0.603E-02 0.824E-02 0.213E-02
   -.562E-01 -.162E-01 0.775E+02   0.621E-01 0.150E-01 -.813E+02   -.454E-02 0.162E-04 0.332E+01   -.498E-03 0.864E-03 0.116E-01
   0.143E+00 0.292E+02 0.101E+03   -.156E+00 -.303E+02 -.108E+03   0.124E-01 0.100E+01 0.633E+01   -.321E-03 -.344E-03 -.439E-02
   -.293E+00 -.292E+02 0.101E+03   0.329E+00 0.303E+02 -.108E+03   -.297E-01 -.101E+01 0.632E+01   -.112E-02 0.635E-03 -.342E-02
   -.265E+03 -.880E-01 0.124E+03   0.283E+03 0.125E+00 -.136E+03   -.155E+02 -.369E-01 0.107E+02   0.420E-02 0.412E-02 -.311E-02
   -.300E+02 0.378E+02 0.103E+03   0.306E+02 -.372E+02 -.110E+03   -.474E+00 -.467E+00 0.675E+01   -.378E-02 -.802E-02 -.832E-04
   -.301E+02 -.374E+02 0.103E+03   0.307E+02 0.368E+02 -.110E+03   -.494E+00 0.497E+00 0.673E+01   -.422E-02 0.485E-02 0.444E-02
   0.304E+02 -.362E+02 0.146E+03   -.300E+02 0.362E+02 -.153E+03   -.379E+00 -.955E-02 0.629E+01   0.527E-03 0.702E-02 0.346E-03
   0.305E+02 0.361E+02 0.145E+03   -.300E+02 -.361E+02 -.152E+03   -.378E+00 -.434E-02 0.623E+01   -.547E-03 -.101E-01 -.311E-02
   0.868E+01 0.329E+00 0.109E+03   -.855E+01 -.356E+00 -.117E+03   -.128E+00 0.276E-01 0.623E+01   0.991E-02 -.236E-02 0.147E-02
   0.996E-01 -.792E+01 0.112E+03   -.117E+00 0.781E+01 -.119E+03   0.132E-01 0.948E-01 0.639E+01   0.230E-02 0.318E-02 -.367E-02
   -.317E-01 0.795E+01 0.112E+03   0.414E-01 -.784E+01 -.120E+03   -.712E-02 -.909E-01 0.639E+01   -.156E-02 -.588E-02 -.524E-02
   0.427E-01 -.840E-01 0.107E+03   -.355E-01 0.946E-01 -.114E+03   -.502E-02 -.849E-02 0.626E+01   -.867E-03 -.169E-02 -.331E-03
   -.305E+02 -.362E+02 0.145E+03   0.301E+02 0.362E+02 -.152E+03   0.374E+00 -.153E-02 0.622E+01   0.351E-02 0.951E-02 -.537E-02
   -.305E+02 0.361E+02 0.146E+03   0.300E+02 -.361E+02 -.153E+03   0.376E+00 0.149E-02 0.630E+01   -.391E-03 -.473E-02 -.231E-02
   -.848E+01 -.289E+00 0.109E+03   0.832E+01 0.314E+00 -.116E+03   0.151E+00 -.260E-01 0.622E+01   -.938E-02 0.233E-02 0.111E-03
   0.221E+02 -.591E+00 -.112E+03   -.222E+02 0.653E+00 0.122E+03   0.882E-01 -.551E-01 -.870E+01   0.944E-03 0.778E-03 -.982E-03
   0.748E+01 0.117E+02 -.840E+02   -.732E+01 -.108E+02 0.905E+02   -.128E+00 -.778E+00 -.566E+01   -.270E-02 -.634E-02 0.524E-02
   0.749E+01 -.129E+02 -.838E+02   -.734E+01 0.122E+02 0.903E+02   -.131E+00 0.635E+00 -.565E+01   -.185E-02 0.452E-02 0.658E-03
   0.115E-01 0.745E-01 -.110E+03   -.136E-01 -.822E-01 0.119E+03   0.266E-02 0.727E-02 -.774E+01   -.548E-03 -.445E-03 -.685E-02
   0.365E+00 0.597E+01 -.928E+02   -.394E+00 -.558E+01 0.998E+02   0.256E-01 -.335E+00 -.609E+01   -.259E-04 -.706E-02 -.405E-02
   0.426E-01 -.562E+01 -.930E+02   -.448E-01 0.518E+01 0.100E+03   0.348E-02 0.372E+00 -.610E+01   -.129E-02 0.689E-02 -.379E-02
   -.221E+02 0.617E+00 -.112E+03   0.222E+02 -.673E+00 0.122E+03   -.847E-01 0.504E-01 -.870E+01   0.152E-02 -.262E-02 -.466E-02
   -.722E+01 0.127E+02 -.839E+02   0.703E+01 -.119E+02 0.904E+02   0.163E+00 -.661E+00 -.566E+01   0.103E-02 -.230E-02 0.729E-03
   -.718E+01 -.119E+02 -.838E+02   0.699E+01 0.110E+02 0.902E+02   0.161E+00 0.761E+00 -.564E+01   0.504E-02 0.516E-02 0.170E-02
   0.437E+02 -.399E+02 -.136E+03   -.450E+02 0.396E+02 0.143E+03   0.118E+01 0.230E+00 -.625E+01   -.492E-03 0.282E-02 0.791E-04
   0.419E+02 0.395E+02 -.137E+03   -.431E+02 -.392E+02 0.144E+03   0.986E+00 -.250E+00 -.635E+01   0.145E-02 -.891E-03 -.132E-03
   0.884E+01 0.403E+00 -.109E+03   -.950E+01 -.427E+00 0.117E+03   0.580E+00 0.241E-01 -.650E+01   -.980E-03 -.286E-02 0.116E-02
   0.139E+01 -.840E+01 -.119E+03   -.155E+01 0.807E+01 0.127E+03   0.145E+00 0.287E+00 -.710E+01   0.708E-03 -.364E-02 0.188E-02
   -.119E+01 0.840E+01 -.119E+03   0.133E+01 -.807E+01 0.127E+03   -.128E+00 -.289E+00 -.711E+01   -.143E-02 0.399E-02 0.195E-02
   0.547E+00 -.270E-01 -.107E+03   -.591E+00 0.273E-01 0.115E+03   0.411E-01 0.274E-03 -.657E+01   -.230E-02 -.746E-03 0.418E-02
   -.418E+02 -.395E+02 -.137E+03   0.429E+02 0.392E+02 0.145E+03   -.973E+00 0.246E+00 -.637E+01   0.258E-02 0.187E-02 -.584E-03
   -.436E+02 0.399E+02 -.136E+03   0.450E+02 -.396E+02 0.143E+03   -.117E+01 -.226E+00 -.625E+01   0.106E-02 -.241E-03 -.149E-02
   -.834E+01 -.407E+00 -.109E+03   0.895E+01 0.438E+00 0.117E+03   -.531E+00 -.294E-01 -.650E+01   -.624E-03 0.163E-02 0.157E-02
   0.715E+00 -.413E+02 0.607E+02   -.794E+00 0.427E+02 -.644E+02   0.671E-01 -.126E+01 0.319E+01   0.130E-02 0.107E-01 0.493E-02
   -.750E+00 0.413E+02 0.606E+02   0.827E+00 -.427E+02 -.643E+02   -.668E-01 0.127E+01 0.318E+01   0.232E-02 -.958E-02 0.873E-02
   -.101E+01 0.642E-01 0.103E+03   0.111E+01 -.691E-01 -.110E+03   -.882E-01 0.466E-02 0.628E+01   0.520E-02 -.357E-03 -.543E-03
   0.226E+02 -.199E+02 0.106E+03   -.235E+02 0.207E+02 -.114E+03   0.774E+00 -.635E+00 0.729E+01   0.321E-02 0.991E-02 -.982E-03
   0.220E+02 0.200E+02 0.106E+03   -.228E+02 -.207E+02 -.115E+03   0.691E+00 0.646E+00 0.733E+01   0.278E-02 -.112E-01 -.281E-02
   0.753E+01 0.668E-01 0.102E+03   -.768E+01 -.718E-01 -.109E+03   0.126E+00 0.671E-02 0.642E+01   0.422E-02 -.143E-02 0.472E-02
   -.221E+02 -.201E+02 0.106E+03   0.229E+02 0.208E+02 -.115E+03   -.697E+00 -.648E+00 0.733E+01   -.168E-02 0.108E-01 -.250E-02
   -.227E+02 0.200E+02 0.106E+03   0.236E+02 -.208E+02 -.114E+03   -.783E+00 0.638E+00 0.730E+01   -.621E-02 -.903E-02 -.240E-02
   -.947E+01 -.102E+00 0.101E+03   0.983E+01 0.109E+00 -.109E+03   -.322E+00 -.783E-02 0.640E+01   0.275E-03 0.195E-03 0.206E-02
 -----------------------------------------------------------------------------------------------
   0.920E-01 0.452E-01 0.144E+02   -.966E-12 0.710E-13 -.142E-11   0.637E-01 -.157E-01 -.248E+01   -.839E-02 -.159E-03 -.278E-02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00038      5.64178      2.38451        -0.002939     -0.001097     -0.004018
     -0.00029      9.45371      2.38442         0.002078     -0.001519     -0.002981
      3.82546      1.88699      2.35080        -0.006152      0.000053     -0.004819
      3.77149      5.66611      2.39937        -0.001855      0.000753      0.002955
      3.77183      9.42881      2.40004        -0.006400     -0.002076     -0.000710
      7.49571      1.88701      2.35082         0.006320     -0.001013     -0.003739
      7.55011      5.66630      2.40001         0.001430     -0.000111      0.001465
      7.54998      9.42923      2.39940         0.003232      0.000366      0.002357
     -0.00296     -0.08097      0.11265        -0.001910     -0.001543     -0.002216
      0.00261      3.85483      0.11286        -0.000906     -0.000332     -0.004795
      0.00014      7.54761     -0.01526        -0.001052      0.001638     -0.002689
      3.75352     -0.01045     -0.01707         0.001262      0.004423     -0.001092
      3.76318      3.78125     -0.01793         0.005990     -0.002991      0.005556
      3.77392      7.54691     -0.00427        -0.002635     -0.000249      0.000369
      7.55725     -0.00731     -0.01760         0.001058      0.002664      0.002543
      7.56733      3.78434     -0.01755        -0.001506     -0.003918     -0.001551
      7.54763      7.54821     -0.00373         0.003924      0.003731     -0.002902
      1.85129     -0.03048      7.20039        -0.000395     -0.006196      0.000507
      1.85702      3.80779      7.20276        -0.004316      0.004648      0.001947
      1.88717      7.55014      7.17974         0.002080     -0.002985      0.007552
      5.65730     -0.01665      7.20544         0.000093     -0.000027     -0.000735
      5.66376      3.78977      7.20533        -0.000170      0.000692      0.001705
      5.66360      7.54684      7.18741         0.001795     -0.002671      0.000773
      9.46397     -0.03376      7.20312         0.000287     -0.002633      0.001043
      9.47002      3.80461      7.20026         0.000400      0.003839      0.002759
      9.43854      7.54610      7.18017         0.005135      0.000415      0.004583
      1.98001      1.88805      4.87032         0.000873     -0.001674     -0.002674
      1.88530      5.66216      4.77563        -0.002595     -0.000223     -0.003517
      1.88496      9.43363      4.77492        -0.004535     -0.001706     -0.001607
      5.66028      1.88663      4.84624         0.001009      0.001875      0.000770
      5.66058      5.65988      4.79273        -0.000288     -0.000840      0.006397
      5.66065      9.43507      4.79310         0.002069      0.001821      0.003984
      9.34083      1.88601      4.87039        -0.000534      0.000545      0.004390
      9.43635      5.66189      4.77519         0.001864      0.001563     -0.000450
      9.43587      9.43337      4.77533         0.001830     -0.000230     -0.000995
      0.00014      1.88688      0.13882        -0.000357      0.001459     -0.001187
     -0.00069      5.71167      0.36795         0.000826      0.000617     -0.000766
      0.00111      9.38370      0.36801        -0.001213     -0.002466     -0.001509
      3.80722      1.88654      0.39385        -0.002625      0.000514      0.001604
      3.79835      5.66090      0.42404        -0.000421      0.001034      0.000753
      3.79615      9.43375      0.42374         0.000322      0.000115      0.000939
      7.51366      1.88726      0.39385         0.002800      0.000477      0.001888
      7.52547      5.66134      0.42367         0.000171      0.000056      0.001830
      7.52311      9.43430      0.42413        -0.000813     -0.000560      0.000791
     -0.00348     -0.07208      1.90577         0.001245      0.000678      0.000680
      0.00284      3.84591      1.90589        -0.001342      0.001064     -0.001017
     -0.00012      7.54765      1.95179        -0.000034     -0.000229      0.003651
      3.68664      0.01659      1.99499         0.001300     -0.001038      0.001370
      3.68867      3.75661      1.99517         0.000617      0.000955      0.001097
      3.78142      7.54757      1.98917         0.001198      0.001519     -0.000554
      7.63231      0.01714      1.99518        -0.001200      0.000172      0.001292
      7.63433      3.75709      1.99494        -0.000775      0.002724      0.002081
      7.54002      7.54761      1.98917        -0.001616     -0.002553      0.000009
     -0.00017      1.88700      4.65500        -0.000212     -0.000335      0.000399
      0.00030      5.64818      4.38386         0.001069      0.000107      0.001219
     -0.00043      9.44711      4.38390        -0.000169      0.000370      0.000269
      3.79906      1.88697      4.37259        -0.001954      0.000217      0.001078
      3.78288      5.67410      4.37628        -0.001826      0.001741     -0.001490
      3.78223      9.42061      4.37616        -0.001881      0.000198     -0.001597
      7.52197      1.88674      4.37268        -0.001762      0.000097      0.000727
      7.53936      5.67401      4.37605         0.000657      0.000358     -0.002049
      7.53849      9.42128      4.37619         0.000644     -0.001082     -0.002127
      1.86852      1.88604      2.79337         0.000340      0.001472      0.005527
      1.89418      5.68015      2.81353         0.002897      0.000812     -0.001406
      1.89333      9.41647      2.81348         0.002313     -0.002635     -0.000741
      5.66052      1.88688      2.79636        -0.000103     -0.000199      0.001136
      5.66102      5.61204      2.80047         0.000483      0.000612     -0.002245
      5.66031      9.48314      2.80040         0.000401     -0.000588     -0.002448
      9.45252      1.88790      2.79340        -0.001274     -0.001590      0.005596
      9.42807      5.67892      2.81345        -0.003178      0.002798     -0.001491
      9.42713      9.41514      2.81349        -0.003838     -0.000832     -0.001962
      1.93419     -0.00573      5.19072         0.001504     -0.000558      0.000325
      1.93592      3.78038      5.19007         0.000226      0.000648      0.002020
      1.89325      7.54823      5.20321         0.001570      0.001627     -0.002027
      5.65896     -0.00202      5.21486         0.000293      0.001475     -0.000468
      5.66171      3.77559      5.21512        -0.000587     -0.002262     -0.001162
      5.66168      7.54735      5.20458         0.000099     -0.000877     -0.001677
      9.38528     -0.00646      5.19017        -0.001078     -0.000752      0.002540
      9.38712      3.77952      5.19073        -0.001523      0.002304      0.000024
      9.42838      7.54732      5.20331        -0.000430     -0.002159     -0.002265
      1.89442      1.88764      6.77277         0.001205     -0.000203      0.001816
      1.88234      5.66167      6.77417         0.002164     -0.001948     -0.000809
      1.88045      9.43476      6.77439         0.003070      0.001913     -0.001089
      5.66037      1.88672      6.78119         0.000136      0.000192     -0.003500
      5.66158      5.65997      6.77883        -0.000877      0.001736      0.000461
      5.66038      9.43490      6.77863         0.000216     -0.002090      0.001067
      9.42654      1.88630      6.77293        -0.001450     -0.000889      0.000531
      9.44100      5.66061      6.77436        -0.002606     -0.000806     -0.001666
      9.43889      9.43384      6.77440        -0.002292      0.002520     -0.000936
      1.88553     -0.05381      9.16249        -0.001546     -0.000230     -0.000706
      1.88901      3.82876      9.16200        -0.000927     -0.000371     -0.000727
      1.90179      7.54710      9.15500        -0.000382      0.001383     -0.001713
      5.65848     -0.02335      9.17815         0.000494     -0.001160      0.001869
      5.66250      3.79711      9.17814        -0.001392      0.000932      0.000518
      5.66138      7.54734      9.16199         0.000100     -0.000084     -0.002238
      9.43193     -0.05470      9.16220         0.000484     -0.000351     -0.001682
      9.43565      3.82762      9.16236         0.001951      0.000191      0.000752
      9.42025      7.54856      9.15506         0.002449     -0.001795     -0.000116
     -0.00144      0.02495      7.55322        -0.000805     -0.001105     -0.001031
      0.00112      3.74893      7.55301         0.002704      0.000908     -0.001315
      0.00028      7.54776      7.57217         0.002859      0.000011     -0.000396
      3.77137      0.01141      7.60561        -0.000910     -0.001341     -0.000416
      3.77516      3.76182      7.60576        -0.001422      0.002122     -0.002217
      3.77762      7.54784      7.59355         0.000112      0.001228     -0.002177
      7.54577      0.01202      7.60582         0.000768     -0.001779     -0.001255
      7.54968      3.76215      7.60555         0.000561      0.001449     -0.000760
      7.54498      7.54722      7.59354         0.000033     -0.000930     -0.001082
 -----------------------------------------------------------------------------------
    total drift:                                0.041210     -0.002847     -0.199615


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1173.02056574 eV

  energy  without entropy=    -1173.02056574  energy(sigma->0) =    -1173.02056574
 
 d Force = 0.4804267E-04[ 0.582E-05, 0.903E-04]  d Energy = 0.2446833E-04 0.236E-04
 d Force =-0.1081853E+01[-0.108E+01,-0.108E+01]  d Ewald  =-0.1081855E+01 0.235E-05


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


    POTLOK:  cpu time    2.8292: real time    2.8399


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


 Conjugate gradient step on ions:
 trial-energy change:   -0.000024  1 .order   -0.000048   -0.000090   -0.000006
  (g-gl).g = 0.308E-04      g.g   = 0.385E-04  gl.gl    = 0.441E-04
 g(Force)  = 0.385E-04   g(Stress)= 0.000E+00 ortho     = 0.397E-05
 gamma     =   0.69742
 trial     =   2.18842
 opt step  =   2.33910  (harmonic =   2.33910) maximal distance =0.00073201
 next E    = -1173.020590   (d E  =  -0.00005)


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


  
 reached required accuracy - stopping structural energy minimisation
     LOOP+:  cpu time  368.5650: real time  376.0393
    4ORBIT:  cpu time    0.0000: real time    0.0000



 total charge

# of ion       s       p       d       tot
------------------------------------------
    1        2.226   6.313   1.655  10.194
    2        2.226   6.313   1.655  10.194
    3        2.233   6.325   1.648  10.206
    4        2.230   6.319   1.617  10.166
    5        2.230   6.319   1.617  10.167
    6        2.233   6.325   1.648  10.206
    7        2.230   6.319   1.617  10.167
    8        2.230   6.319   1.617  10.167
    9        2.240   6.331   1.690  10.261
   10        2.240   6.331   1.690  10.261
   11        2.239   6.341   1.649  10.228
   12        2.230   6.319   1.620  10.169
   13        2.230   6.319   1.620  10.168
   14        2.229   6.317   1.618  10.164
   15        2.230   6.319   1.620  10.168
   16        2.230   6.319   1.620  10.169
   17        2.229   6.317   1.619  10.165
   18        2.230   6.319   1.625  10.174
   19        2.230   6.319   1.625  10.174
   20        2.231   6.322   1.619  10.172
   21        2.229   6.319   1.622  10.170
   22        2.229   6.319   1.622  10.170
   23        2.231   6.322   1.622  10.174
   24        2.230   6.319   1.625  10.174
   25        2.230   6.319   1.625  10.175
   26        2.231   6.322   1.620  10.172
   27        2.235   6.325   1.633  10.193
   28        2.229   6.319   1.618  10.167
   29        2.229   6.319   1.619  10.167
   30        2.233   6.322   1.630  10.185
   31        2.229   6.319   1.620  10.168
   32        2.229   6.319   1.620  10.168
   33        2.235   6.325   1.633  10.193
   34        2.229   6.319   1.619  10.167
   35        2.229   6.319   1.619  10.167
   36        1.603   3.310   0.000   4.913
   37        1.580   3.573   0.000   5.154
   38        1.580   3.573   0.000   5.154
   39        1.576   3.551   0.000   5.127
   40        1.576   3.552   0.000   5.128
   41        1.576   3.552   0.000   5.128
   42        1.576   3.551   0.000   5.127
   43        1.576   3.552   0.000   5.128
   44        1.576   3.552   0.000   5.128
   45        1.597   3.471   0.000   5.068
   46        1.597   3.471   0.000   5.068
   47        1.575   3.548   0.000   5.122
   48        1.576   3.541   0.000   5.117
   49        1.576   3.541   0.000   5.117
   50        1.576   3.551   0.000   5.127
   51        1.576   3.541   0.000   5.117
   52        1.576   3.541   0.000   5.117
   53        1.576   3.551   0.000   5.127
   54        1.601   3.293   0.000   4.894
   55        1.576   3.550   0.000   5.126
   56        1.576   3.550   0.000   5.126
   57        1.577   3.557   0.000   5.135
   58        1.577   3.552   0.000   5.128
   59        1.577   3.552   0.000   5.129
   60        1.577   3.557   0.000   5.135
   61        1.577   3.552   0.000   5.129
   62        1.577   3.552   0.000   5.129
   63        1.608   3.251   0.000   4.859
   64        1.577   3.554   0.000   5.131
   65        1.577   3.554   0.000   5.130
   66        1.577   3.563   0.000   5.140
   67        1.576   3.549   0.000   5.124
   68        1.576   3.549   0.000   5.124
   69        1.608   3.251   0.000   4.859
   70        1.577   3.554   0.000   5.131
   71        1.577   3.554   0.000   5.131
   72        1.576   3.547   0.000   5.123
   73        1.576   3.546   0.000   5.123
   74        1.576   3.551   0.000   5.127
   75        1.576   3.551   0.000   5.128
   76        1.576   3.551   0.000   5.128
   77        1.576   3.551   0.000   5.127
   78        1.576   3.546   0.000   5.123
   79        1.576   3.547   0.000   5.123
   80        1.576   3.551   0.000   5.127
   81        1.578   3.544   0.000   5.122
   82        1.577   3.555   0.000   5.131
   83        1.577   3.555   0.000   5.132
   84        1.577   3.551   0.000   5.128
   85        1.576   3.554   0.000   5.130
   86        1.576   3.554   0.000   5.130
   87        1.578   3.544   0.000   5.122
   88        1.577   3.555   0.000   5.131
   89        1.577   3.555   0.000   5.131
   90        1.576   3.553   0.000   5.129
   91        1.576   3.552   0.000   5.128
   92        1.576   3.553   0.000   5.129
   93        1.576   3.548   0.000   5.125
   94        1.576   3.548   0.000   5.124
   95        1.577   3.552   0.000   5.129
   96        1.576   3.552   0.000   5.128
   97        1.576   3.553   0.000   5.129
   98        1.576   3.553   0.000   5.129
   99        1.578   3.543   0.000   5.120
  100        1.578   3.543   0.000   5.120
  101        1.576   3.553   0.000   5.129
  102        1.576   3.549   0.000   5.126
  103        1.576   3.549   0.000   5.126
  104        1.576   3.551   0.000   5.127
  105        1.576   3.549   0.000   5.126
  106        1.576   3.549   0.000   5.126
  107        1.576   3.551   0.000   5.128
--------------------------------------------------
tot        191.744 475.654  57.035 724.433



 magnetization (x)

# of ion       s       p       d       tot
------------------------------------------
    1        0.001   0.001   0.001   0.004
    2        0.001   0.001   0.001   0.004
    3       -0.002  -0.003  -0.036  -0.041
    4       -0.000  -0.000  -0.001  -0.001
    5       -0.000  -0.000  -0.001  -0.001
    6       -0.002  -0.003  -0.036  -0.041
    7       -0.000  -0.000  -0.001  -0.001
    8       -0.000  -0.000  -0.001  -0.001
    9       -0.002  -0.003  -0.026  -0.031
   10       -0.002  -0.003  -0.026  -0.031
   11       -0.000  -0.000  -0.001  -0.002
   12       -0.000  -0.000  -0.001  -0.001
   13       -0.000  -0.000  -0.001  -0.001
   14       -0.000   0.000  -0.000  -0.000
   15       -0.000  -0.000  -0.001  -0.001
   16       -0.000  -0.000  -0.001  -0.001
   17       -0.000   0.000  -0.000  -0.000
   18       -0.000   0.000  -0.003  -0.003
   19       -0.000   0.000  -0.003  -0.003
   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  -0.003  -0.003
   25       -0.000   0.000  -0.003  -0.003
   26       -0.000   0.000  -0.000  -0.000
   27       -0.003  -0.005  -0.041  -0.050
   28       -0.000  -0.000  -0.001  -0.001
   29       -0.000  -0.000  -0.001  -0.001
   30       -0.000  -0.000  -0.002  -0.002
   31       -0.000  -0.000  -0.000  -0.000
   32       -0.000  -0.000  -0.000  -0.000
   33       -0.003  -0.005  -0.041  -0.050
   34       -0.000  -0.000  -0.001  -0.001
   35       -0.000  -0.000  -0.001  -0.001
   36        0.012   0.717   0.000   0.729
   37       -0.000  -0.001   0.000  -0.001
   38       -0.000  -0.001   0.000  -0.001
   39       -0.000  -0.000   0.000  -0.000
   40        0.000   0.001   0.000   0.001
   41        0.000   0.001   0.000   0.001
   42       -0.000  -0.000   0.000  -0.000
   43        0.000   0.001   0.000   0.001
   44        0.000   0.001   0.000   0.001
   45        0.003   0.056   0.000   0.060
   46        0.003   0.056   0.000   0.060
   47        0.000   0.002   0.000   0.002
   48        0.001   0.034   0.000   0.035
   49        0.001   0.034   0.000   0.035
   50       -0.000  -0.000   0.000  -0.000
   51        0.001   0.034   0.000   0.035
   52        0.001   0.034   0.000   0.035
   53       -0.000  -0.000   0.000  -0.000
   54        0.013   0.726   0.000   0.739
   55        0.000   0.000   0.000   0.000
   56        0.000   0.000   0.000   0.000
   57        0.000   0.012   0.000   0.012
   58        0.000   0.000   0.000   0.000
   59        0.000   0.000   0.000   0.000
   60        0.000   0.012   0.000   0.012
   61        0.000   0.000   0.000   0.000
   62        0.000   0.000   0.000   0.000
   63        0.013   0.748   0.000   0.761
   64        0.000   0.001   0.000   0.001
   65        0.000   0.001   0.000   0.001
   66       -0.000  -0.001   0.000  -0.001
   67        0.000   0.003   0.000   0.003
   68        0.000   0.003   0.000   0.003
   69        0.013   0.747   0.000   0.761
   70        0.000   0.001   0.000   0.001
   71        0.000   0.001   0.000   0.001
   72        0.000   0.010   0.000   0.010
   73        0.000   0.010   0.000   0.011
   74       -0.000   0.000   0.000   0.000
   75        0.000   0.001   0.000   0.001
   76        0.000   0.001   0.000   0.001
   77        0.000  -0.000   0.000  -0.000
   78        0.000   0.010   0.000   0.011
   79        0.000   0.010   0.000   0.010
   80       -0.000   0.000   0.000   0.000
   81        0.001   0.032   0.000   0.033
   82        0.000   0.001   0.000   0.001
   83        0.000   0.001   0.000   0.001
   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        0.001   0.032   0.000   0.033
   88        0.000   0.001   0.000   0.001
   89        0.000   0.001   0.000   0.001
   90        0.000   0.002   0.000   0.003
   91        0.000   0.003   0.000   0.003
   92        0.000   0.001   0.000   0.001
   93        0.000   0.001   0.000   0.001
   94        0.000   0.001   0.000   0.001
   95        0.000  -0.000   0.000  -0.000
   96        0.000   0.003   0.000   0.003
   97        0.000   0.002   0.000   0.003
   98        0.000   0.001   0.000   0.001
   99        0.001   0.025   0.000   0.026
  100        0.001   0.025   0.000   0.026
  101        0.000  -0.000   0.000  -0.000
  102        0.000   0.001   0.000   0.001
  103        0.000   0.001   0.000   0.001
  104        0.000  -0.000   0.000   0.000
  105        0.000   0.001   0.000   0.001
  106        0.000   0.001   0.000   0.001
  107        0.000  -0.000   0.000   0.000
--------------------------------------------------
tot          0.057   3.386  -0.236   3.208
 

 total amount of memory used by VASP MPI-rank0    69949. kBytes
=======================================================================

   base      :      30000. kBytes
   nonlr-proj:       3283. 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):    28689.107
                            User time (sec):    28566.942
                          System time (sec):      122.166
                         Elapsed time (sec):    29260.053
  
                   Maximum memory used (kb):      526908.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      1359314
                          Major page faults:           36
                 Voluntary context switches:       563717
