 vasp.5.3.2 13Sep12 (build Sep 27 2012 15:35:12) complex                        
  
 executed on             LinuxIFC date 2018.12.06  13:21:34
 serial version


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


 INCAR:
 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Ge 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   VRHFIN =Si: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   103.0669 eV,    7.5752 Ry                                         
                                                                                
   TITEL  = PAW_PBE Si 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.500    partial core radius                                     
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.900    outmost cutoff radius                                   
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)           
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  322.069                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.950    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.993    radius for radial grids                                 
   RDEPT  =    1.837    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    6 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -1785.8828   2.0000                                         
     2  0  0.50      -139.4969   2.0000                                         
     2  1  1.50       -95.5546   6.0000                                         
     3  0  0.50       -10.8127   2.0000                                         
     3  1  0.50        -4.0811   2.0000                                         
     3  2  1.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -10.8127223     23  1.900                                             
     0     -7.6451159     23  1.900                                             
     1     -4.0811372     23  1.900                                             
     1      2.4879257     23  1.900                                             
     2     -4.0817478      7  1.900                                             
  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE Ge 05Jan2001                  
   VRHFIN =Ge: s2p2                                                             
   LEXCH  = PE                                                                  
   EATOM  =   104.9960 eV,    7.7170 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ge 05Jan2001                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.170    partial core radius                                     
   POMASS =   72.610; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.300; RWIGS  =    1.217    wigner-seitz radius (au A)           
   ENMAX  =  173.807; ENMIN  =  130.355 eV                                      
   ICORE  =        3    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  385.843                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.342    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.318    radius for radial grids                                 
   RDEPT  =    2.103    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   10 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -10959.8463   2.0000                                         
     2  0  0.50     -1371.6056   2.0000                                         
     2  1  1.50     -1198.4791   6.0000                                         
     3  0  0.50      -168.4733   2.0000                                         
     3  1  1.50      -115.6019   6.0000                                         
     3  2  2.50       -29.3106  10.0000                                         
     4  0  0.50       -11.7309   2.0000                                         
     4  1  0.50        -3.8952   2.0000                                         
     4  2  1.50        -4.0817   0.0000                                         
     4  3  2.50        -4.0817   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -11.7309493     23  2.300                                             
     0     -7.4578696     23  2.300                                             
     1     -3.8952261     23  2.300                                             
     1      6.1178114     23  2.300                                             
     2     -4.0817478     23  2.300                                             
     3     -1.3605826      7  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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           5
   number of lm-projection operators is LMMAX =          13
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You enforced a specific xc-type in the INCAR file,                     |
|      a different type was found on the POTCAR file                          |
|          I HOPE YOU KNOW, WHAT YOU ARE  DOING                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE Ge 05Jan2001                  :
 energy of atom  2       EATOM= -104.9960
 kinetic energy error for atom=    0.0008 (will be added to EATOM!!)
 
 
 POSCAR: Si0.5Ge0.5 zincblende primitive cell    
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =       14
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   2 2.38   2 2.38   2 2.38   2 2.38
   2  0.250  0.250  0.250-   1 2.38   1 2.38   1 2.38   1 2.38
 
  LATTYP: Found a face centered cubic cell.
 ALAT       =     5.5063800000
  
  Lattice vectors:
  
 A1 = (   0.0000000000,   2.7531900000,   2.7531900000)
 A2 = (   2.7531900000,   0.0000000000,   2.7531900000)
 A3 = (   2.7531900000,   2.7531900000,   0.0000000000)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry T_d .


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 face centered cubic supercell.


 Subroutine GETGRP returns: Found 24 space group operations
 (whereof 24 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry T_d .
 
 
 KPOINTS: KPOINTS forming the path LGXU,KG        
  k-points in reciprocal lattice


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




 Dimension of arrays:
   k-points           NKPTS =     82   k-points in BZ     NKDIM =     82   number of bands    NBANDS=     24
   number of dos      NEDOS =    301   number of ions     NIONS =      2
   non local maximal  LDIM  =      5   non local SUM 2l+1 LMDIM =     13
   total plane-waves  NPLWV =  13824
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  18198
   dimension x,y,z NGX =    24 NGY =   24 NGZ =   24
   dimension x,y,z NGXF=    48 NGYF=   48 NGZF=   48
   support grid    NGXF=    48 NGYF=   48 NGZF=   48
   ions per type =               1   1
 NGX,Y,Z   is equivalent  to a cutoff of  10.25, 10.25, 10.25 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  20.49, 20.49, 20.49 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =    23 NGY =   23 NGZ =   23
 SYSTEM =  Si0.5Ge0.5 zincblende primitive PBESol  
 POSCAR =  Si0.5Ge0.5 zincblende primitive cell    

 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 =     11    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  320.0 eV  23.52 Ry    4.85 a.u.   5.68  5.68  5.68*2*pi/ulx,y,z
   ENINI  =  320.0     initial cutoff
   ENAUG  =  640.0 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-04   stopping-criterion for ELM
   LREAL  =      F    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   =    0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-03   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =      0    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      2    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    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 =****** mass=  -0.346E-27a.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 =  28.09 72.61
  Ionic Valenz
   ZVAL   =   4.00  4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00
   NELECT =       8.0000    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  =   0.10  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     68    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      T    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   =      4    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 = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.10E-06  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.87       140.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.943899  1.783710 12.122035  0.890944
  Thomas-Fermi vector in A             =   2.071651
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =      0    0 simple, 1 ext, 2 COOP (PROOUT)


 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     =    PS    GGA type
   LEXCH   =    14    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 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

 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



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


 Static calculation
 charge density and potential remain constant during run
 non-spin polarized calculation
 RMM-DIIS sequential band-by-band and
  variant of blocked Davidson during initial phase
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 no mixing
 using additional bands           20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 WARNING: stress and forces are not correct
  (second derivative of E(xc) not defined)
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.10


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


  energy-cutoff  :      320.00
  volume of cell :       41.74
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.753190000  2.753190000    -0.181607517  0.181607517  0.181607517
     2.753190000  0.000000000  2.753190000     0.181607517 -0.181607517  0.181607517
     2.753190000  2.753190000  0.000000000     0.181607517  0.181607517 -0.181607517

  length of vectors
     3.893598638  3.893598638  3.893598638     0.314553447  0.314553447  0.314553447


 
 k-points in units of 2pi/SCALE and weight: KPOINTS forming the path LGXU,KG        
   0.09080376  0.09080376  0.09080376       0.012
   0.08647968  0.08647968  0.08647968       0.012
   0.08215579  0.08215579  0.08215579       0.012
   0.07783172  0.07783172  0.07783172       0.012
   0.07350782  0.07350782  0.07350782       0.012
   0.06918375  0.06918375  0.06918375       0.012
   0.06485985  0.06485985  0.06485985       0.012
   0.06053578  0.06053578  0.06053578       0.012
   0.05621189  0.05621189  0.05621189       0.012
   0.05188781  0.05188781  0.05188781       0.012
   0.04756392  0.04756392  0.04756392       0.012
   0.04323984  0.04323984  0.04323984       0.012
   0.03891595  0.03891595  0.03891595       0.012
   0.03459187  0.03459187  0.03459187       0.012
   0.03026798  0.03026798  0.03026798       0.012
   0.02594391  0.02594391  0.02594391       0.012
   0.02162001  0.02162001  0.02162001       0.012
   0.01729594  0.01729594  0.01729594       0.012
   0.01297204  0.01297204  0.01297204       0.012
   0.00864797  0.00864797  0.00864797       0.012
   0.00432407  0.00432407  0.00432407       0.012
   0.00000000  0.00000000  0.00000000       0.012
   0.00000000  0.00756686  0.00000000       0.012
   0.00000000  0.01513408  0.00000000       0.012
   0.00000000  0.02270094  0.00000000       0.012
   0.00000000  0.03026780  0.00000000       0.012
   0.00000000  0.03783502  0.00000000       0.012
   0.00000000  0.04540188  0.00000000       0.012
   0.00000000  0.05296874  0.00000000       0.012
   0.00000000  0.06053596  0.00000000       0.012
   0.00000000  0.06810282  0.00000000       0.012
   0.00000000  0.07566968  0.00000000       0.012
   0.00000000  0.08323690  0.00000000       0.012
   0.00000000  0.09080376  0.00000000       0.012
   0.00000000  0.09837062  0.00000000       0.012
   0.00000000  0.10593784  0.00000000       0.012
   0.00000000  0.11350470  0.00000000       0.012
   0.00000000  0.12107156  0.00000000       0.012
   0.00000000  0.12863878  0.00000000       0.012
   0.00000000  0.13620564  0.00000000       0.012
   0.00000000  0.14377250  0.00000000       0.012
   0.00000000  0.15133972  0.00000000       0.012
   0.00000000  0.15890658  0.00000000       0.012
   0.00000000  0.16647344  0.00000000       0.012
   0.00000000  0.17404066  0.00000000       0.012
   0.00000000  0.18160752  0.00000000       0.012
   0.00567523  0.18160752  0.00567523       0.012
   0.01135047  0.18160752  0.01135047       0.012
   0.01702570  0.18160752  0.01702570       0.012
   0.02270094  0.18160752  0.02270094       0.012
   0.02837617  0.18160752  0.02837617       0.012
   0.03405141  0.18160752  0.03405141       0.012
   0.03972664  0.18160752  0.03972664       0.012
   0.04540188  0.18160752  0.04540188       0.012
   0.13620564  0.13620564  0.00000000       0.012
   0.13116094  0.13116094  0.00000000       0.012
   0.12611625  0.12611625  0.00000000       0.012
   0.12107174  0.12107174 -0.00000018       0.012
   0.11602704  0.11602704 -0.00000018       0.012
   0.11098235  0.11098235  0.00000018       0.012
   0.10593766  0.10593766  0.00000018       0.012
   0.10089315  0.10089315  0.00000000       0.012
   0.09584845  0.09584845  0.00000000       0.012
   0.09080376  0.09080376  0.00000000       0.012
   0.08575906  0.08575906  0.00000000       0.012
   0.08071437  0.08071437  0.00000000       0.012
   0.07566986  0.07566986 -0.00000018       0.012
   0.07062517  0.07062517 -0.00000018       0.012
   0.06558047  0.06558047  0.00000018       0.012
   0.06053578  0.06053578  0.00000018       0.012
   0.05549127  0.05549127  0.00000000       0.012
   0.05044657  0.05044657  0.00000000       0.012
   0.04540188  0.04540188  0.00000000       0.012
   0.04035719  0.04035719  0.00000000       0.012
   0.03531249  0.03531249  0.00000000       0.012
   0.03026798  0.03026798 -0.00000018       0.012
   0.02522329  0.02522329 -0.00000018       0.012
   0.02017859  0.02017859  0.00000018       0.012
   0.01513390  0.01513390  0.00000018       0.012
   0.01008939  0.01008939  0.00000000       0.012
   0.00504469  0.00504469  0.00000000       0.012
   0.00000000  0.00000000  0.00000000       0.012
 
 k-points in reciprocal lattice and weights: KPOINTS forming the path LGXU,KG        
   0.50000000  0.50000000  0.50000000       0.012
   0.47619000  0.47619000  0.47619000       0.012
   0.45238100  0.45238100  0.45238100       0.012
   0.42857100  0.42857100  0.42857100       0.012
   0.40476200  0.40476200  0.40476200       0.012
   0.38095200  0.38095200  0.38095200       0.012
   0.35714300  0.35714300  0.35714300       0.012
   0.33333300  0.33333300  0.33333300       0.012
   0.30952400  0.30952400  0.30952400       0.012
   0.28571400  0.28571400  0.28571400       0.012
   0.26190500  0.26190500  0.26190500       0.012
   0.23809500  0.23809500  0.23809500       0.012
   0.21428600  0.21428600  0.21428600       0.012
   0.19047600  0.19047600  0.19047600       0.012
   0.16666700  0.16666700  0.16666700       0.012
   0.14285700  0.14285700  0.14285700       0.012
   0.11904800  0.11904800  0.11904800       0.012
   0.09523800  0.09523800  0.09523800       0.012
   0.07142900  0.07142900  0.07142900       0.012
   0.04761900  0.04761900  0.04761900       0.012
   0.02381000  0.02381000  0.02381000       0.012
   0.00000000  0.00000000  0.00000000       0.012
   0.02083300  0.00000000  0.02083300       0.012
   0.04166700  0.00000000  0.04166700       0.012
   0.06250000  0.00000000  0.06250000       0.012
   0.08333300  0.00000000  0.08333300       0.012
   0.10416700  0.00000000  0.10416700       0.012
   0.12500000  0.00000000  0.12500000       0.012
   0.14583300  0.00000000  0.14583300       0.012
   0.16666700  0.00000000  0.16666700       0.012
   0.18750000  0.00000000  0.18750000       0.012
   0.20833300  0.00000000  0.20833300       0.012
   0.22916700  0.00000000  0.22916700       0.012
   0.25000000  0.00000000  0.25000000       0.012
   0.27083300  0.00000000  0.27083300       0.012
   0.29166700  0.00000000  0.29166700       0.012
   0.31250000  0.00000000  0.31250000       0.012
   0.33333300  0.00000000  0.33333300       0.012
   0.35416700  0.00000000  0.35416700       0.012
   0.37500000  0.00000000  0.37500000       0.012
   0.39583300  0.00000000  0.39583300       0.012
   0.41666700  0.00000000  0.41666700       0.012
   0.43750000  0.00000000  0.43750000       0.012
   0.45833300  0.00000000  0.45833300       0.012
   0.47916700  0.00000000  0.47916700       0.012
   0.50000000  0.00000000  0.50000000       0.012
   0.51562500  0.03125000  0.51562500       0.012
   0.53125000  0.06250000  0.53125000       0.012
   0.54687500  0.09375000  0.54687500       0.012
   0.56250000  0.12500000  0.56250000       0.012
   0.57812500  0.15625000  0.57812500       0.012
   0.59375000  0.18750000  0.59375000       0.012
   0.60937500  0.21875000  0.60937500       0.012
   0.62500000  0.25000000  0.62500000       0.012
   0.37500000  0.37500000  0.75000000       0.012
   0.36111100  0.36111100  0.72222200       0.012
   0.34722200  0.34722200  0.69444400       0.012
   0.33333300  0.33333300  0.66666700       0.012
   0.31944400  0.31944400  0.63888900       0.012
   0.30555600  0.30555600  0.61111100       0.012
   0.29166700  0.29166700  0.58333300       0.012
   0.27777800  0.27777800  0.55555600       0.012
   0.26388900  0.26388900  0.52777800       0.012
   0.25000000  0.25000000  0.50000000       0.012
   0.23611100  0.23611100  0.47222200       0.012
   0.22222200  0.22222200  0.44444400       0.012
   0.20833300  0.20833300  0.41666700       0.012
   0.19444400  0.19444400  0.38888900       0.012
   0.18055600  0.18055600  0.36111100       0.012
   0.16666700  0.16666700  0.33333300       0.012
   0.15277800  0.15277800  0.30555600       0.012
   0.13888900  0.13888900  0.27777800       0.012
   0.12500000  0.12500000  0.25000000       0.012
   0.11111100  0.11111100  0.22222200       0.012
   0.09722200  0.09722200  0.19444400       0.012
   0.08333300  0.08333300  0.16666700       0.012
   0.06944400  0.06944400  0.13888900       0.012
   0.05555600  0.05555600  0.11111100       0.012
   0.04166700  0.04166700  0.08333300       0.012
   0.02777800  0.02777800  0.05555600       0.012
   0.01388900  0.01388900  0.02777800       0.012
   0.00000000  0.00000000  0.00000000       0.012
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.25000000  0.25000000  0.25000000
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.37659500  1.37659500  1.37659500
 


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


 k-point  1 :   0.5000 0.5000 0.5000  plane waves:     544
 k-point  2 :   0.4762 0.4762 0.4762  plane waves:     556
 k-point  3 :   0.4524 0.4524 0.4524  plane waves:     556
 k-point  4 :   0.4286 0.4286 0.4286  plane waves:     553
 k-point  5 :   0.4048 0.4048 0.4048  plane waves:     547
 k-point  6 :   0.3810 0.3810 0.3810  plane waves:     547
 k-point  7 :   0.3571 0.3571 0.3571  plane waves:     549
 k-point  8 :   0.3333 0.3333 0.3333  plane waves:     555
 k-point  9 :   0.3095 0.3095 0.3095  plane waves:     537
 k-point 10 :   0.2857 0.2857 0.2857  plane waves:     543
 k-point 11 :   0.2619 0.2619 0.2619  plane waves:     543
 k-point 12 :   0.2381 0.2381 0.2381  plane waves:     549
 k-point 13 :   0.2143 0.2143 0.2143  plane waves:     549
 k-point 14 :   0.1905 0.1905 0.1905  plane waves:     552
 k-point 15 :   0.1667 0.1667 0.1667  plane waves:     540
 k-point 16 :   0.1429 0.1429 0.1429  plane waves:     540
 k-point 17 :   0.1190 0.1190 0.1190  plane waves:     537
 k-point 18 :   0.0952 0.0952 0.0952  plane waves:     534
 k-point 19 :   0.0714 0.0714 0.0714  plane waves:     534
 k-point 20 :   0.0476 0.0476 0.0476  plane waves:     534
 k-point 21 :   0.0238 0.0238 0.0238  plane waves:     537
 k-point 22 :   0.0000 0.0000 0.0000  plane waves:     537
 k-point 23 :   0.0208 0.0000 0.0208  plane waves:     536
 k-point 24 :   0.0417 0.0000 0.0417  plane waves:     536
 k-point 25 :   0.0625 0.0000 0.0625  plane waves:     536
 k-point 26 :   0.0833 0.0000 0.0833  plane waves:     536
 k-point 27 :   0.1042 0.0000 0.1042  plane waves:     540
 k-point 28 :   0.1250 0.0000 0.1250  plane waves:     544
 k-point 29 :   0.1458 0.0000 0.1458  plane waves:     544
 k-point 30 :   0.1667 0.0000 0.1667  plane waves:     548
 k-point 31 :   0.1875 0.0000 0.1875  plane waves:     548
 k-point 32 :   0.2083 0.0000 0.2083  plane waves:     540
 k-point 33 :   0.2292 0.0000 0.2292  plane waves:     548
 k-point 34 :   0.2500 0.0000 0.2500  plane waves:     560
 k-point 35 :   0.2708 0.0000 0.2708  plane waves:     552
 k-point 36 :   0.2917 0.0000 0.2917  plane waves:     552
 k-point 37 :   0.3125 0.0000 0.3125  plane waves:     552
 k-point 38 :   0.3333 0.0000 0.3333  plane waves:     556
 k-point 39 :   0.3542 0.0000 0.3542  plane waves:     548
 k-point 40 :   0.3750 0.0000 0.3750  plane waves:     544
 k-point 41 :   0.3958 0.0000 0.3958  plane waves:     544
 k-point 42 :   0.4167 0.0000 0.4167  plane waves:     540
 k-point 43 :   0.4375 0.0000 0.4375  plane waves:     540
 k-point 44 :   0.4583 0.0000 0.4583  plane waves:     536
 k-point 45 :   0.4792 0.0000 0.4792  plane waves:     528
 k-point 46 :   0.5000 0.0000 0.5000  plane waves:     524
 k-point 47 :   0.5156 0.0312 0.5156  plane waves:     532
 k-point 48 :   0.5312 0.0625 0.5312  plane waves:     532
 k-point 49 :   0.5469 0.0938 0.5469  plane waves:     542
 k-point 50 :   0.5625 0.1250 0.5625  plane waves:     542
 k-point 51 :   0.5781 0.1562 0.5781  plane waves:     546
 k-point 52 :   0.5938 0.1875 0.5938  plane waves:     542
 k-point 53 :   0.6094 0.2188 0.6094  plane waves:     538
 k-point 54 :   0.6250 0.2500 0.6250  plane waves:     542
 k-point 55 :   0.3750 0.3750 0.7500  plane waves:     542
 k-point 56 :   0.3611 0.3611 0.7222  plane waves:     542
 k-point 57 :   0.3472 0.3472 0.6944  plane waves:     530
 k-point 58 :   0.3333 0.3333 0.6667  plane waves:     528
 k-point 59 :   0.3194 0.3194 0.6389  plane waves:     532
 k-point 60 :   0.3056 0.3056 0.6111  plane waves:     534
 k-point 61 :   0.2917 0.2917 0.5833  plane waves:     544
 k-point 62 :   0.2778 0.2778 0.5556  plane waves:     542
 k-point 63 :   0.2639 0.2639 0.5278  plane waves:     542
 k-point 64 :   0.2500 0.2500 0.5000  plane waves:     548
 k-point 65 :   0.2361 0.2361 0.4722  plane waves:     546
 k-point 66 :   0.2222 0.2222 0.4444  plane waves:     542
 k-point 67 :   0.2083 0.2083 0.4167  plane waves:     546
 k-point 68 :   0.1944 0.1944 0.3889  plane waves:     546
 k-point 69 :   0.1806 0.1806 0.3611  plane waves:     546
 k-point 70 :   0.1667 0.1667 0.3333  plane waves:     542
 k-point 71 :   0.1528 0.1528 0.3056  plane waves:     547
 k-point 72 :   0.1389 0.1389 0.2778  plane waves:     547
 k-point 73 :   0.1250 0.1250 0.2500  plane waves:     553
 k-point 74 :   0.1111 0.1111 0.2222  plane waves:     547
 k-point 75 :   0.0972 0.0972 0.1944  plane waves:     545
 k-point 76 :   0.0833 0.0833 0.1667  plane waves:     539
 k-point 77 :   0.0694 0.0694 0.1389  plane waves:     539
 k-point 78 :   0.0556 0.0556 0.1111  plane waves:     535
 k-point 79 :   0.0417 0.0417 0.0833  plane waves:     535
 k-point 80 :   0.0278 0.0278 0.0556  plane waves:     535
 k-point 81 :   0.0139 0.0139 0.0278  plane waves:     537
 k-point 82 :   0.0000 0.0000 0.0000  plane waves:     537

 maximum number of plane-waves:       560
 maximum index in each direction: 
   IXMAX=    5   IYMAX=    5   IZMAX=    5
   IXMIN=   -6   IYMIN=   -6   IZMIN=   -6

 NGX is ok and might be reduce to  24
 NGY is ok and might be reduce to  24
 NGZ is ok and might be reduce to  24

 total amount of memory used by VASP on root node    64818. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       9569. kBytes
   grid      :       6939. kBytes
   one-center:         16. kBytes
   wavefun   :      18294. kBytes
 
 initial charge density was supplied:
 number of electron       8.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges        17549 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.511
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.04: real time    0.00


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


    POTLOK:  cpu time    1.75: real time    0.17
    SETDIJ:  cpu time    0.02: real time    0.02
     EDDAV:  cpu time   98.37: real time    8.37
       DOS:  cpu time    0.10: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  100.25: real time    8.57

 eigenvalue-minimisations  :  3944
 total energy-change (2. order) : 0.1236038E+02  (-0.2104295E+03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00686255
  eigenvalues    EBANDS =        18.16247681
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        12.36037662 eV

  energy without entropy =       12.36723917  energy(sigma->0) =       12.36380789


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




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


     EDDAV:  cpu time  118.11: real time   10.01
       DOS:  cpu time    0.10: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  118.21: real time   10.01

 eigenvalue-minimisations  :  5200
 total energy-change (2. order) :-0.1700294E+02  (-0.1610187E+02)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00032991
  eigenvalues    EBANDS =         1.15300182
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        -4.64256573 eV

  energy without entropy =       -4.64223582  energy(sigma->0) =       -4.64240077


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




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


     EDDAV:  cpu time  113.73: real time    9.66
       DOS:  cpu time    0.08: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  113.81: real time    9.66

 eigenvalue-minimisations  :  4968
 total energy-change (2. order) :-0.4177460E+00  (-0.4160997E+00)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00009808
  eigenvalues    EBANDS =         0.73502397
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        -5.06031175 eV

  energy without entropy =       -5.06021367  energy(sigma->0) =       -5.06026271


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




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


     EDDAV:  cpu time  107.33: real time    9.11
       DOS:  cpu time    0.10: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  107.42: real time    9.12

 eigenvalue-minimisations  :  4616
 total energy-change (2. order) :-0.8378753E-03  (-0.8378540E-03)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00009809
  eigenvalues    EBANDS =         0.73418611
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        -5.06114962 eV

  energy without entropy =       -5.06105153  energy(sigma->0) =       -5.06110058


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




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


     EDDAV:  cpu time  114.75: real time    9.75
       DOS:  cpu time    0.10: real time    0.01
    --------------------------------------------
      LOOP:  cpu time  114.85: real time    9.75

 eigenvalue-minimisations  :  5040
 total energy-change (2. order) :-0.1800126E-05  (-0.1800005E-05)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00009809
  eigenvalues    EBANDS =         0.73418431
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        -5.06115142 eV

  energy without entropy =       -5.06105333  energy(sigma->0) =       -5.06110238


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




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


    EDDIAG:  cpu time   29.10: real time    2.51
  RMM-DIIS:  cpu time   33.14: real time    4.24
    ORTHCH:  cpu time    0.31: real time    0.03
       DOS:  cpu time    0.10: real time    0.01
    --------------------------------------------
      LOOP:  cpu time   62.65: real time    6.78

 eigenvalue-minimisations  :  1609
 total energy-change (2. order) :-0.2774641E-08  (-0.2641179E-08)
 number of electron       8.0000000 magnetization 
 augmentation part        8.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        10.77156881
  Ewald energy   TEWEN  =      -225.39307864
  -1/2 Hartree   DENC   =       -14.70416984
  -exchange  EXHF       =         0.00000000
  -V(xc)+E(xc)   XCENC  =       -15.28207168
  PAW double counting   =       663.02197500     -631.60885650
  entropy T*S    EENTRO =        -0.00009809
  eigenvalues    EBANDS =         0.73418431
  atomic energy  EATOM  =       207.39939521
  ---------------------------------------------------
  free energy    TOTEN  =        -5.06115143 eV

  energy without entropy =       -5.06105334  energy(sigma->0) =       -5.06110238


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




 average (electrostatic) potential at core
  the test charge radii are     0.9892  1.1631
  (the norm of the test charge is              1.0000)
       1 -84.4486       2 -31.2520
 
 
 
 E-fermi :   5.0789     XC(G=0):  -9.4972     alpha+bet :-10.7128


 k-point   1 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.4836      2.00000
      2      -2.5234      2.00000
      3       3.5086      2.00000
      4       3.5086      2.00000
      5       5.7511      0.00000
      6       8.3398      0.00000
      7       8.3398      0.00000
      8      12.0792      0.00000
      9      15.5618      0.00000
     10      15.5618      0.00000
     11      15.6740      0.00000
     12      16.7753      0.00000
     13      16.7753      0.00000
     14      17.1647      0.00000
     15      23.7682      0.00000
     16      24.9208      0.00000
     17      25.9973      0.00000
     18      25.9973      0.00000
     19      27.2863      0.00000
     20      27.2863      0.00000
     21      30.3795      0.00000
     22      30.7779      0.00000
     23      30.7780      0.00000
     24      32.0547      0.00000

 k-point   2 :       0.4762    0.4762    0.4762
  band No.  band energies     occupation 
      1      -5.5125      2.00000
      2      -2.4799      2.00000
      3       3.5132      2.00000
      4       3.5132      2.00000
      5       5.7558      0.00000
      6       8.3433      0.00000
      7       8.3433      0.00000
      8      12.0868      0.00000
      9      15.3914      0.00000
     10      15.3914      0.00000
     11      15.5285      0.00000
     12      16.9614      0.00000
     13      16.9614      0.00000
     14      17.3019      0.00000
     15      23.4215      0.00000
     16      25.2872      0.00000
     17      25.7076      0.00000
     18      25.7076      0.00000
     19      27.5643      0.00000
     20      27.5643      0.00000
     21      30.0975      0.00000
     22      30.7878      0.00000
     23      30.7878      0.00000
     24      32.3351      0.00000

 k-point   3 :       0.4524    0.4524    0.4524
  band No.  band energies     occupation 
      1      -5.5944      2.00000
      2      -2.3543      2.00000
      3       3.5270      2.00000
      4       3.5270      2.00000
      5       5.7703      0.00000
      6       8.3542      0.00000
      7       8.3542      0.00000
      8      12.1093      0.00000
      9      15.0411      0.00000
     10      15.0411      0.00000
     11      15.1931      0.00000
     12      17.3669      0.00000
     13      17.3669      0.00000
     14      17.6077      0.00000
     15      22.8243      0.00000
     16      25.1506      0.00000
     17      25.1506      0.00000
     18      25.9459      0.00000
     19      28.0882      0.00000
     20      28.0882      0.00000
     21      29.5253      0.00000
     22      30.8324      0.00000
     23      30.8324      0.00000
     24      32.7798      0.00000

 k-point   4 :       0.4286    0.4286    0.4286
  band No.  band energies     occupation 
      1      -5.7172      2.00000
      2      -2.1585      2.00000
      3       3.5502      2.00000
      4       3.5502      2.00000
      5       5.7943      0.00000
      6       8.3713      0.00000
      7       8.3713      0.00000
      8      12.1450      0.00000
      9      14.6490      0.00000
     10      14.6490      0.00000
     11      14.7855      0.00000
     12      17.8512      0.00000
     13      17.8512      0.00000
     14      17.9460      0.00000
     15      22.2358      0.00000
     16      24.5367      0.00000
     17      24.5367      0.00000
     18      26.6335      0.00000
     19      28.6201      0.00000
     20      28.6201      0.00000
     21      28.9120      0.00000
     22      30.9296      0.00000
     23      30.9297      0.00000
     24      32.7590      0.00000

 k-point   5 :       0.4048    0.4048    0.4048
  band No.  band energies     occupation 
      1      -5.8674      2.00000
      2      -1.9064      2.00000
      3       3.5824      2.00000
      4       3.5824      2.00000
      5       5.8280      0.00000
      6       8.3929      0.00000
      7       8.3929      0.00000
      8      12.1904      0.00000
      9      14.2592      0.00000
     10      14.2592      0.00000
     11      14.3570      0.00000
     12      18.2244      0.00000
     13      18.3694      0.00000
     14      18.3694      0.00000
     15      21.7413      0.00000
     16      23.9175      0.00000
     17      23.9175      0.00000
     18      27.1623      0.00000
     19      28.4645      0.00000
     20      29.0666      0.00000
     21      29.0666      0.00000
     22      31.1099      0.00000
     23      31.1100      0.00000
     24      32.7529      0.00000

 k-point   6 :       0.3810    0.3810    0.3810
  band No.  band energies     occupation 
      1      -6.0333      2.00000
      2      -1.6098      2.00000
      3       3.6238      2.00000
      4       3.6238      2.00000
      5       5.8709      0.00000
      6       8.4164      0.00000
      7       8.4164      0.00000
      8      12.2373      0.00000
      9      13.8875      0.00000
     10      13.8875      0.00000
     11      13.9327      0.00000
     12      18.3475      0.00000
     13      18.9002      0.00000
     14      18.9002      0.00000
     15      21.4293      0.00000
     16      23.3132      0.00000
     17      23.3132      0.00000
     18      27.0453      0.00000
     19      28.6752      0.00000
     20      29.3717      0.00000
     21      29.3717      0.00000
     22      31.3753      0.00000
     23      31.3754      0.00000
     24      32.8074      0.00000

 k-point   7 :       0.3571    0.3571    0.3571
  band No.  band energies     occupation 
      1      -6.2062      2.00000
      2      -1.2779      2.00000
      3       3.6740      2.00000
      4       3.6740      2.00000
      5       5.9231      0.00000
      6       8.4384      0.00000
      7       8.4384      0.00000
      8      12.2664      0.00000
      9      13.5389      0.00000
     10      13.5429      0.00000
     11      13.5429      0.00000
     12      18.2351      0.00000
     13      19.4246      0.00000
     14      19.4246      0.00000
     15      21.3787      0.00000
     16      22.7443      0.00000
     17      22.7443      0.00000
     18      26.4947      0.00000
     19      29.3377      0.00000
     20      29.5364      0.00000
     21      29.5364      0.00000
     22      31.6367      0.00000
     23      31.6367      0.00000
     24      33.0065      0.00000

 k-point   8 :       0.3333    0.3333    0.3333
  band No.  band energies     occupation 
      1      -6.3796      2.00000
      2      -0.9172      2.00000
      3       3.7331      2.00000
      4       3.7331      2.00000
      5       5.9843      0.00000
      6       8.4547      0.00000
      7       8.4547      0.00000
      8      12.2281      0.00000
      9      13.2264      0.00000
     10      13.2330      0.00000
     11      13.2330      0.00000
     12      17.9028      0.00000
     13      19.9012      0.00000
     14      19.9012      0.00000
     15      21.5682      0.00000
     16      22.2524      0.00000
     17      22.2524      0.00000
     18      25.8714      0.00000
     19      29.6044      0.00000
     20      29.6044      0.00000
     21      30.0860      0.00000
     22      31.7773      0.00000
     23      31.7778      0.00000
     24      33.4250      0.00000

 k-point   9 :       0.3095    0.3095    0.3095
  band No.  band energies     occupation 
      1      -6.5493      2.00000
      2      -0.5324      2.00000
      3       3.8007      2.00000
      4       3.8007      2.00000
      5       6.0544      0.00000
      6       8.4608      0.00000
      7       8.4608      0.00000
      8      12.0463      0.00000
      9      12.9659      0.00000
     10      12.9659      0.00000
     11      13.0714      0.00000
     12      17.4412      0.00000
     13      20.2136      0.00000
     14      20.2136      0.00000
     15      21.9102      0.00000
     16      21.9581      0.00000
     17      21.9581      0.00000
     18      25.2531      0.00000
     19      29.6235      0.00000
     20      29.6235      0.00000
     21      30.8522      0.00000
     22      31.8015      0.00000
     23      31.8016      0.00000
     24      33.7240      0.00000

 k-point  10 :       0.2857    0.2857    0.2857
  band No.  band energies     occupation 
      1      -6.7123      2.00000
      2      -0.1271      2.00000
      3       3.8763      2.00000
      4       3.8763      2.00000
      5       6.1326      0.00000
      6       8.4500      0.00000
      7       8.4500      0.00000
      8      11.7231      0.00000
      9      12.7446      0.00000
     10      12.7446      0.00000
     11      13.0669      0.00000
     12      16.9269      0.00000
     13      20.1593      0.00000
     14      20.1593      0.00000
     15      22.0556      0.00000
     16      22.0556      0.00000
     17      22.3090      0.00000
     18      24.6748      0.00000
     19      29.6034      0.00000
     20      29.6034      0.00000
     21      31.5946      0.00000
     22      31.7619      0.00000
     23      31.7619      0.00000
     24      33.5935      0.00000

 k-point  11 :       0.2619    0.2619    0.2619
  band No.  band energies     occupation 
      1      -6.8663      2.00000
      2       0.2958      2.00000
      3       3.9596      2.00000
      4       3.9596      2.00000
      5       6.2184      0.00000
      6       8.4180      0.00000
      7       8.4180      0.00000
      8      11.3302      0.00000
      9      12.5772      0.00000
     10      12.5772      0.00000
     11      13.1337      0.00000
     12      16.4089      0.00000
     13      19.8078      0.00000
     14      19.8078      0.00000
     15      22.4813      0.00000
     16      22.4813      0.00000
     17      22.6602      0.00000
     18      24.2092      0.00000
     19      29.5680      0.00000
     20      29.5680      0.00000
     21      31.6964      0.00000
     22      31.6964      0.00000
     23      32.2701      0.00000
     24      33.4699      0.00000

 k-point  12 :       0.2381    0.2381    0.2381
  band No.  band energies     occupation 
      1      -7.0099      2.00000
      2       0.7340      2.00000
      3       4.0497      2.00000
      4       4.0497      2.00000
      5       6.3109      0.00000
      6       8.3613      0.00000
      7       8.3613      0.00000
      8      10.9086      0.00000
      9      12.4665      0.00000
     10      12.4665      0.00000
     11      13.2163      0.00000
     12      15.9226      0.00000
     13      19.3483      0.00000
     14      19.3483      0.00000
     15      22.7280      0.00000
     16      23.0433      0.00000
     17      23.0433      0.00000
     18      24.0731      0.00000
     19      29.5249      0.00000
     20      29.5249      0.00000
     21      31.6199      0.00000
     22      31.6199      0.00000
     23      32.7783      0.00000
     24      33.3521      0.00000

 k-point  13 :       0.2143    0.2143    0.2143
  band No.  band energies     occupation 
      1      -7.1419      2.00000
      2       1.1854      2.00000
      3       4.1458      2.00000
      4       4.1458      2.00000
      5       6.4089      0.00000
      6       8.2792      0.00000
      7       8.2792      0.00000
      8      10.4741      0.00000
      9      12.4146      0.00000
     10      12.4146      0.00000
     11      13.2737      0.00000
     12      15.5064      0.00000
     13      18.8629      0.00000
     14      18.8629      0.00000
     15      22.4057      0.00000
     16      23.6612      0.00000
     17      23.6612      0.00000
     18      24.3658      0.00000
     19      29.4806      0.00000
     20      29.4806      0.00000
     21      31.5403      0.00000
     22      31.5403      0.00000
     23      32.9982      0.00000
     24      33.2418      0.00000

 k-point  14 :       0.1905    0.1905    0.1905
  band No.  band energies     occupation 
      1      -7.2615      2.00000
      2       1.6476      2.00000
      3       4.2466      2.00000
      4       4.2466      2.00000
      5       6.5105      0.00000
      6       8.1737      0.00000
      7       8.1737      0.00000
      8      10.0320      0.00000
      9      12.4189      0.00000
     10      12.4189      0.00000
     11      13.2608      0.00000
     12      15.2066      0.00000
     13      18.3785      0.00000
     14      18.3785      0.00000
     15      21.9375      0.00000
     16      24.3059      0.00000
     17      24.3059      0.00000
     18      24.8346      0.00000
     19      29.4391      0.00000
     20      29.4391      0.00000
     21      31.4618      0.00000
     22      31.4618      0.00000
     23      32.9423      0.00000
     24      33.1403      0.00000

 k-point  15 :       0.1667    0.1667    0.1667
  band No.  band energies     occupation 
      1      -7.3681      2.00000
      2       2.1184      2.00000
      3       4.3504      2.00000
      4       4.3504      2.00000
      5       6.6136      0.00000
      6       8.0502      0.00000
      7       8.0502      0.00000
      8       9.5858      0.00000
      9      12.4754      0.00000
     10      12.4754      0.00000
     11      13.1410      0.00000
     12      15.0639      0.00000
     13      17.9081      0.00000
     14      17.9081      0.00000
     15      21.4471      0.00000
     16      24.9666      0.00000
     17      24.9666      0.00000
     18      25.3562      0.00000
     19      29.4082      0.00000
     20      29.4082      0.00000
     21      31.3875      0.00000
     22      31.3875      0.00000
     23      32.7399      0.00000
     24      33.0492      0.00000

 k-point  16 :       0.1429    0.1429    0.1429
  band No.  band energies     occupation 
      1      -7.4612      2.00000
      2       2.5945      2.00000
      3       4.4547      2.00000
      4       4.4547      2.00000
      5       6.7144      0.00000
      6       7.9156      0.00000
      7       7.9156      0.00000
      8       9.1375      0.00000
      9      12.5740      0.00000
     10      12.5740      0.00000
     11      12.9247      0.00000
     12      15.0697      0.00000
     13      17.4580      0.00000
     14      17.4580      0.00000
     15      20.9698      0.00000
     16      25.6274      0.00000
     17      25.6274      0.00000
     18      25.8909      0.00000
     19      29.3854      0.00000
     20      29.3854      0.00000
     21      31.3159      0.00000
     22      31.3159      0.00000
     23      32.4609      0.00000
     24      32.9683      0.00000

 k-point  17 :       0.1190    0.1190    0.1190
  band No.  band energies     occupation 
      1      -7.5405      2.00000
      2       3.0718      2.00000
      3       4.5565      2.00000
      4       4.5565      2.00000
      5       6.8079      0.00000
      6       7.7783      0.00000
      7       7.7783      0.00000
      8       8.6915      0.00000
      9      12.6627      0.00000
     10      12.7064      0.00000
     11      12.7064      0.00000
     12      15.1747      0.00000
     13      17.0356      0.00000
     14      17.0356      0.00000
     15      20.5218      0.00000
     16      26.2783      0.00000
     17      26.2783      0.00000
     18      26.4244      0.00000
     19      29.3814      0.00000
     20      29.3814      0.00000
     21      31.2477      0.00000
     22      31.2478      0.00000
     23      32.1431      0.00000
     24      32.8990      0.00000

 k-point  18 :       0.0952    0.0952    0.0952
  band No.  band energies     occupation 
      1      -7.6057      2.00000
      2       3.5434      2.00000
      3       4.6517      2.00000
      4       4.6517      2.00000
      5       6.8854      0.00000
      6       7.6474      0.00000
      7       7.6474      0.00000
      8       8.2572      0.00000
      9      12.4030      0.00000
     10      12.8609      0.00000
     11      12.8609      0.00000
     12      15.3292      0.00000
     13      16.6495      0.00000
     14      16.6495      0.00000
     15      20.1154      0.00000
     16      26.8994      0.00000
     17      26.8994      0.00000
     18      26.9383      0.00000
     19      29.4083      0.00000
     20      29.4083      0.00000
     21      31.1798      0.00000
     22      31.1798      0.00000
     23      31.8021      0.00000
     24      32.8414      0.00000

 k-point  19 :       0.0714    0.0714    0.0714
  band No.  band energies     occupation 
      1      -7.6566      2.00000
      2       3.9975      2.00000
      3       4.7353      2.00000
      4       4.7353      2.00000
      5       6.9295      0.00000
      6       7.5320      0.00000
      7       7.5320      0.00000
      8       7.8573      0.00000
      9      12.1767      0.00000
     10      13.0221      0.00000
     11      13.0221      0.00000
     12      15.4968      0.00000
     13      16.3113      0.00000
     14      16.3113      0.00000
     15      19.7649      0.00000
     16      27.4144      0.00000
     17      27.4546      0.00000
     18      27.4546      0.00000
     19      29.4870      0.00000
     20      29.4870      0.00000
     21      31.1054      0.00000
     22      31.1054      0.00000
     23      31.4584      0.00000
     24      32.7965      0.00000

 k-point  20 :       0.0476    0.0476    0.0476
  band No.  band energies     occupation 
      1      -7.6930      2.00000
      2       4.4103      2.00000
      3       4.8014      1.99991
      4       4.8014      1.99991
      5       6.9025      0.00000
      6       7.4411      0.00000
      7       7.4411      0.00000
      8       7.5473      0.00000
      9      12.0031      0.00000
     10      13.1699      0.00000
     11      13.1699      0.00000
     12      15.6476      0.00000
     13      16.0389      0.00000
     14      16.0389      0.00000
     15      19.4888      0.00000
     16      27.8255      0.00000
     17      27.8889      0.00000
     18      27.8889      0.00000
     19      29.6453      0.00000
     20      29.6453      0.00000
     21      31.0115      0.00000
     22      31.0115      0.00000
     23      31.1421      0.00000
     24      32.7653      0.00000

 k-point  21 :       0.0238    0.0238    0.0238
  band No.  band energies     occupation 
      1      -7.7149      2.00000
      2       4.7297      2.00000
      3       4.8441      1.99910
      4       4.8441      1.99910
      5       6.7824      0.00000
      6       7.3826      0.00000
      7       7.3826      0.00000
      8       7.3961      0.00000
      9      11.8942      0.00000
     10      13.2769      0.00000
     11      13.2769      0.00000
     12      15.7539      0.00000
     13      15.8571      0.00000
     14      15.8571      0.00000
     15      19.3092      0.00000
     16      28.1219      0.00000
     17      28.1505      0.00000
     18      28.1505      0.00000
     19      29.8691      0.00000
     20      29.8691      0.00000
     21      30.8897      0.00000
     22      30.8897      0.00000
     23      30.9028      0.00000
     24      32.7480      0.00000

 k-point  22 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7222      2.00000
      2       4.8589      1.99814
      3       4.8589      1.99814
      4       4.8589      1.99814
      5       6.7035      0.00000
      6       7.3623      0.00000
      7       7.3623      0.00000
      8       7.3623      0.00000
      9      11.8572      0.00000
     10      13.3170      0.00000
     11      13.3170      0.00000
     12      15.7925      0.00000
     13      15.7925      0.00000
     14      15.7925      0.00000
     15      19.2464      0.00000
     16      28.2339      0.00000
     17      28.2339      0.00000
     18      28.2339      0.00000
     19      30.0024      0.00000
     20      30.0024      0.00000
     21      30.8098      0.00000
     22      30.8099      0.00000
     23      30.8099      0.00000
     24      32.7378      0.00000

 k-point  23 :       0.0208    0.0000    0.0208
  band No.  band energies     occupation 
      1      -7.7148      2.00000
      2       4.7676      1.99999
      3       4.8220      1.99972
      4       4.8220      1.99972
      5       6.7927      0.00000
      6       7.3404      0.00000
      7       7.4083      0.00000
      8       7.4083      0.00000
      9      11.8950      0.00000
     10      13.2288      0.00000
     11      13.3245      0.00000
     12      15.8069      0.00000
     13      15.8069      0.00000
     14      15.8549      0.00000
     15      19.3112      0.00000
     16      28.0978      0.00000
     17      28.0978      0.00000
     18      28.2328      0.00000
     19      29.8376      0.00000
     20      29.8682      0.00000
     21      30.8882      0.00000
     22      30.8882      0.00000
     23      30.9278      0.00000
     24      32.8121      0.00000

 k-point  24 :       0.0417    0.0000    0.0417
  band No.  band energies     occupation 
      1      -7.6924      2.00000
      2       4.5336      2.00000
      3       4.7191      2.00000
      4       4.7191      2.00000
      5       7.0179      0.00000
      6       7.2785      0.00000
      7       7.5386      0.00000
      8       7.5386      0.00000
      9      12.0059      0.00000
     10      12.9944      0.00000
     11      13.3471      0.00000
     12      15.8500      0.00000
     13      15.8500      0.00000
     14      16.0138      0.00000
     15      19.5035      0.00000
     16      27.7450      0.00000
     17      27.7450      0.00000
     18      28.2253      0.00000
     19      29.4293      0.00000
     20      29.5851      0.00000
     21      31.0647      0.00000
     22      31.0647      0.00000
     23      31.1640      0.00000
     24      33.0354      0.00000

 k-point  25 :       0.0625    0.0000    0.0625
  band No.  band energies     occupation 
      1      -7.6551      2.00000
      2       4.2209      2.00000
      3       4.5672      2.00000
      4       4.5672      2.00000
      5       7.1656      0.00000
      6       7.3290      0.00000
      7       7.7359      0.00000
      8       7.7359      0.00000
      9      12.1823      0.00000
     10      12.6766      0.00000
     11      13.3846      0.00000
     12      15.9219      0.00000
     13      15.9219      0.00000
     14      16.2177      0.00000
     15      19.8164      0.00000
     16      27.2684      0.00000
     17      27.2684      0.00000
     18      28.1959      0.00000
     19      28.9029      0.00000
     20      29.2733      0.00000
     21      31.2502      0.00000
     22      31.2502      0.00000
     23      31.4155      0.00000
     24      33.4042      0.00000

 k-point  26 :       0.0833    0.0000    0.0833
  band No.  band energies     occupation 
      1      -7.6030      2.00000
      2       3.8689      2.00000
      3       4.3843      2.00000
      4       4.3843      2.00000
      5       7.0435      0.00000
      6       7.6459      0.00000
      7       7.9821      0.00000
      8       7.9821      0.00000
      9      12.3037      0.00000
     10      12.4405      0.00000
     11      13.4372      0.00000
     12      16.0227      0.00000
     13      16.0227      0.00000
     14      16.4326      0.00000
     15      20.2374      0.00000
     16      26.7294      0.00000
     17      26.7294      0.00000
     18      28.1040      0.00000
     19      28.3264      0.00000
     20      29.0053      0.00000
     21      31.4081      0.00000
     22      31.4081      0.00000
     23      31.6506      0.00000
     24      33.8897      0.00000

 k-point  27 :       0.1042    0.0000    0.1042
  band No.  band energies     occupation 
      1      -7.5361      2.00000
      2       3.4972      2.00000
      3       4.1840      2.00000
      4       4.1840      2.00000
      5       6.8975      0.00000
      6       7.9603      0.00000
      7       8.2632      0.00000
      8       8.2632      0.00000
      9      11.9752      0.00000
     10      12.7128      0.00000
     11      13.5047      0.00000
     12      16.1521      0.00000
     13      16.1521      0.00000
     14      16.6456      0.00000
     15      20.7496      0.00000
     16      26.1587      0.00000
     17      26.1587      0.00000
     18      27.7304      0.00000
     19      27.8921      0.00000
     20      28.8505      0.00000
     21      31.5397      0.00000
     22      31.5397      0.00000
     23      31.8553      0.00000
     24      34.4601      0.00000

 k-point  28 :       0.1250    0.0000    0.1250
  band No.  band energies     occupation 
      1      -7.4544      2.00000
      2       3.1152      2.00000
      3       3.9762      2.00000
      4       3.9762      2.00000
      5       6.7396      0.00000
      6       8.2372      0.00000
      7       8.5695      0.00000
      8       8.5695      0.00000
      9      11.6802      0.00000
     10      13.0396      0.00000
     11      13.5871      0.00000
     12      16.3105      0.00000
     13      16.3105      0.00000
     14      16.8560      0.00000
     15      21.3347      0.00000
     16      25.5756      0.00000
     17      25.5756      0.00000
     18      27.1294      0.00000
     19      27.5628      0.00000
     20      28.8142      0.00000
     21      31.6572      0.00000
     22      31.6572      0.00000
     23      32.0191      0.00000
     24      35.0506      0.00000

 k-point  29 :       0.1458    0.0000    0.1458
  band No.  band energies     occupation 
      1      -7.3581      2.00000
      2       2.7280      2.00000
      3       3.7672      2.00000
      4       3.7672      2.00000
      5       6.5765      0.00000
      6       8.4395      0.00000
      7       8.8941      0.00000
      8       8.8941      0.00000
      9      11.4744      0.00000
     10      13.4018      0.00000
     11      13.6843      0.00000
     12      16.4976      0.00000
     13      16.4976      0.00000
     14      17.0689      0.00000
     15      21.9761      0.00000
     16      24.9894      0.00000
     17      24.9894      0.00000
     18      26.5308      0.00000
     19      27.1720      0.00000
     20      28.8506      0.00000
     21      31.7691      0.00000
     22      31.7691      0.00000
     23      32.1408      0.00000
     24      35.6108      0.00000

 k-point  30 :       0.1667    0.0000    0.1667
  band No.  band energies     occupation 
      1      -7.2473      2.00000
      2       2.3382      2.00000
      3       3.5611      2.00000
      4       3.5611      2.00000
      5       6.4132      0.00000
      6       8.5284      0.00000
      7       9.2325      0.00000
      8       9.2325      0.00000
      9      11.3999      0.00000
     10      13.7929      0.00000
     11      13.7962      0.00000
     12      16.7130      0.00000
     13      16.7130      0.00000
     14      17.2890      0.00000
     15      22.6585      0.00000
     16      24.4039      0.00000
     17      24.4039      0.00000
     18      25.9390      0.00000
     19      26.7545      0.00000
     20      28.9274      0.00000
     21      31.8796      0.00000
     22      31.8796      0.00000
     23      32.2055      0.00000
     24      35.9063      0.00000

 k-point  31 :       0.1875    0.0000    0.1875
  band No.  band energies     occupation 
      1      -7.1220      2.00000
      2       1.9475      2.00000
      3       3.3611      2.00000
      4       3.3611      2.00000
      5       6.2536      0.00000
      6       8.4860      0.00000
      7       9.5814      0.00000
      8       9.5814      0.00000
      9      11.4768      0.00000
     10      13.9226      0.00000
     11      14.2074      0.00000
     12      16.9564      0.00000
     13      16.9564      0.00000
     14      17.5211      0.00000
     15      23.3661      0.00000
     16      23.8265      0.00000
     17      23.8265      0.00000
     18      25.3568      0.00000
     19      26.3326      0.00000
     20      29.0353      0.00000
     21      31.9911      0.00000
     22      31.9911      0.00000
     23      32.1989      0.00000
     24      35.6134      0.00000

 k-point  32 :       0.2083    0.0000    0.2083
  band No.  band energies     occupation 
      1      -6.9824      2.00000
      2       1.5571      2.00000
      3       3.1692      2.00000
      4       3.1692      2.00000
      5       6.1009      0.00000
      6       8.3327      0.00000
      7       9.9388      0.00000
      8       9.9388      0.00000
      9      11.6868      0.00000
     10      14.0635      0.00000
     11      14.6409      0.00000
     12      17.2270      0.00000
     13      17.2270      0.00000
     14      17.7703      0.00000
     15      23.2594      0.00000
     16      23.2594      0.00000
     17      24.0767      0.00000
     18      24.7861      0.00000
     19      25.9291      0.00000
     20      29.1706      0.00000
     21      32.1015      0.00000
     22      32.1016      0.00000
     23      32.1067      0.00000
     24      35.0008      0.00000

 k-point  33 :       0.2292    0.0000    0.2292
  band No.  band energies     occupation 
      1      -6.8287      2.00000
      2       1.1675      2.00000
      3       2.9867      2.00000
      4       2.9867      2.00000
      5       5.9570      0.00000
      6       8.1084      0.00000
      7      10.3023      0.00000
      8      10.3023      0.00000
      9      11.9889      0.00000
     10      14.2174      0.00000
     11      15.0883      0.00000
     12      17.5220      0.00000
     13      17.5220      0.00000
     14      18.0364      0.00000
     15      22.7044      0.00000
     16      22.7044      0.00000
     17      24.2265      0.00000
     18      24.6969      0.00000
     19      25.6265      0.00000
     20      29.3300      0.00000
     21      31.8983      0.00000
     22      32.1993      0.00000
     23      32.1993      0.00000
     24      34.3074      0.00000

 k-point  34 :       0.2500    0.0000    0.2500
  band No.  band energies     occupation 
      1      -6.6611      2.00000
      2       0.7794      2.00000
      3       2.8150      2.00000
      4       2.8150      2.00000
      5       5.8240      0.00000
      6       7.8479      0.00000
      7      10.6706      0.00000
      8      10.6706      0.00000
      9      12.3488      0.00000
     10      14.3859      0.00000
     11      15.5445      0.00000
     12      17.8383      0.00000
     13      17.8383      0.00000
     14      18.3228      0.00000
     15      22.1664      0.00000
     16      22.1664      0.00000
     17      23.6823      0.00000
     18      24.7992      0.00000
     19      25.8462      0.00000
     20      29.5188      0.00000
     21      31.5701      0.00000
     22      32.2482      0.00000
     23      32.2482      0.00000
     24      33.6319      0.00000

 k-point  35 :       0.2708    0.0000    0.2708
  band No.  band energies     occupation 
      1      -6.4799      2.00000
      2       0.3938      2.00000
      3       2.6551      2.00000
      4       2.6551      2.00000
      5       5.7036      0.00000
      6       7.5751      0.00000
      7      11.0438      0.00000
      8      11.0438      0.00000
      9      12.7438      0.00000
     10      14.5683      0.00000
     11      16.0035      0.00000
     12      18.1703      0.00000
     13      18.1703      0.00000
     14      18.6323      0.00000
     15      21.6564      0.00000
     16      21.6564      0.00000
     17      23.1538      0.00000
     18      24.4944      0.00000
     19      26.4674      0.00000
     20      29.7509      0.00000
     21      31.1461      0.00000
     22      32.1093      0.00000
     23      32.1097      0.00000
     24      33.1409      0.00000

 k-point  36 :       0.2917    0.0000    0.2917
  band No.  band energies     occupation 
      1      -6.2853      2.00000
      2       0.0109      2.00000
      3       2.5074      2.00000
      4       2.5074      2.00000
      5       5.5967      0.00000
      6       7.3033      0.00000
      7      11.4195      0.00000
      8      11.4195      0.00000
      9      13.1581      0.00000
     10      14.7632      0.00000
     11      16.4568      0.00000
     12      18.5006      0.00000
     13      18.5006      0.00000
     14      18.9652      0.00000
     15      21.1868      0.00000
     16      21.1868      0.00000
     17      22.6415      0.00000
     18      24.1472      0.00000
     19      27.1007      0.00000
     20      29.9827      0.00000
     21      30.6980      0.00000
     22      31.6021      0.00000
     23      31.6022      0.00000
     24      33.0194      0.00000

 k-point  37 :       0.3125    0.0000    0.3125
  band No.  band energies     occupation 
      1      -6.0777      2.00000
      2      -0.3685      2.00000
      3       2.3725      2.00000
      4       2.3725      2.00000
      5       5.5042      0.00000
      6       7.0410      0.00000
      7      11.7975      0.00000
      8      11.7975      0.00000
      9      13.5826      0.00000
     10      14.9701      0.00000
     11      16.8937      0.00000
     12      18.7905      0.00000
     13      18.7905      0.00000
     14      19.3221      0.00000
     15      20.7984      0.00000
     16      20.7984      0.00000
     17      22.1466      0.00000
     18      23.8232      0.00000
     19      27.6509      0.00000
     20      29.8512      0.00000
     21      30.6381      0.00000
     22      30.9055      0.00000
     23      30.9055      0.00000
     24      32.3814      0.00000

 k-point  38 :       0.3333    0.0000    0.3333
  band No.  band energies     occupation 
      1      -5.8575      2.00000
      2      -0.7436      2.00000
      3       2.2509      2.00000
      4       2.2509      2.00000
      5       5.4269      0.00000
      6       6.7932      0.00000
      7      12.1767      0.00000
      8      12.1767      0.00000
      9      14.0107      0.00000
     10      15.1875      0.00000
     11      17.2990      0.00000
     12      18.9441      0.00000
     13      18.9441      0.00000
     14      19.7025      0.00000
     15      20.5865      0.00000
     16      20.5865      0.00000
     17      21.6699      0.00000
     18      23.5484      0.00000
     19      28.0463      0.00000
     20      29.3496      0.00000
     21      30.1589      0.00000
     22      30.1589      0.00000
     23      30.9542      0.00000
     24      31.7194      0.00000

 k-point  39 :       0.3542    0.0000    0.3542
  band No.  band energies     occupation 
      1      -5.6252      2.00000
      2      -1.1136      2.00000
      3       2.1429      2.00000
      4       2.1429      2.00000
      5       5.3654      0.00005
      6       6.5630      0.00000
      7      12.5570      0.00000
      8      12.5570      0.00000
      9      14.4379      0.00000
     10      15.4145      0.00000
     11      17.6527      0.00000
     12      18.8509      0.00000
     13      18.8509      0.00000
     14      20.1068      0.00000
     15      20.6651      0.00000
     16      20.6651      0.00000
     17      21.2146      0.00000
     18      23.3481      0.00000
     19      28.1274      0.00000
     20      28.9427      0.00000
     21      29.4040      0.00000
     22      29.4040      0.00000
     23      30.7212      0.00000
     24      31.7902      0.00000

 k-point  40 :       0.3750    0.0000    0.3750
  band No.  band energies     occupation 
      1      -5.3818      2.00000
      2      -1.4772      2.00000
      3       2.0488      2.00000
      4       2.0488      2.00000
      5       5.3199      0.00065
      6       6.3526      0.00000
      7      12.9351      0.00000
      8      12.9351      0.00000
      9      14.8592      0.00000
     10      15.6498      0.00000
     11      17.9300      0.00000
     12      18.5584      0.00000
     13      18.5584      0.00000
     14      20.5312      0.00000
     15      20.7833      0.00000
     16      20.9845      0.00000
     17      20.9845      0.00000
     18      23.2477      0.00000
     19      27.7302      0.00000
     20      28.6511      0.00000
     21      28.6511      0.00000
     22      28.7749      0.00000
     23      30.2208      0.00000
     24      32.2630      0.00000

 k-point  41 :       0.3958    0.0000    0.3958
  band No.  band energies     occupation 
      1      -5.1284      2.00000
      2      -1.8330      2.00000
      3       1.9689      2.00000
      4       1.9689      2.00000
      5       5.2907      0.00273
      6       6.1634      0.00000
      7      13.3085      0.00000
      8      13.3085      0.00000
      9      15.2706      0.00000
     10      15.8858      0.00000
     11      18.1073      0.00000
     12      18.1863      0.00000
     13      18.1863      0.00000
     14      20.3792      0.00000
     15      20.9736      0.00000
     16      21.4280      0.00000
     17      21.4280      0.00000
     18      23.2723      0.00000
     19      27.1447      0.00000
     20      27.9072      0.00000
     21      27.9072      0.00000
     22      28.4499      0.00000
     23      29.9810      0.00000
     24      32.5971      0.00000

 k-point  42 :       0.4167    0.0000    0.4167
  band No.  band energies     occupation 
      1      -4.8669      2.00000
      2      -2.1788      2.00000
      3       1.9032      2.00000
      4       1.9032      2.00000
      5       5.2777      0.00493
      6       5.9967      0.00000
      7      13.6724      0.00000
      8      13.6724      0.00000
      9      15.6672      0.00000
     10      16.1202      0.00000
     11      17.7970      0.00000
     12      17.7970      0.00000
     13      18.1725      0.00000
     14      20.0089      0.00000
     15      21.4302      0.00000
     16      21.9371      0.00000
     17      21.9371      0.00000
     18      23.4345      0.00000
     19      26.5315      0.00000
     20      27.1760      0.00000
     21      27.1760      0.00000
     22      27.8901      0.00000
     23      29.9857      0.00000
     24      32.7104      0.00000

 k-point  43 :       0.4375    0.0000    0.4375
  band No.  band energies     occupation 
      1      -4.6013      2.00000
      2      -2.5103      2.00000
      3       1.8520      2.00000
      4       1.8520      2.00000
      5       5.2795      0.00455
      6       5.8544      0.00000
      7      14.0154      0.00000
      8      14.0154      0.00000
      9      16.0400      0.00000
     10      16.3381      0.00000
     11      17.4240      0.00000
     12      17.4240      0.00000
     13      18.1332      0.00000
     14      19.6839      0.00000
     15      21.8944      0.00000
     16      22.4866      0.00000
     17      22.4866      0.00000
     18      23.7249      0.00000
     19      25.9373      0.00000
     20      26.4630      0.00000
     21      26.4630      0.00000
     22      27.2432      0.00000
     23      30.0678      0.00000
     24      32.6969      0.00000

 k-point  44 :       0.4583    0.0000    0.4583
  band No.  band energies     occupation 
      1      -4.3409      2.00000
      2      -2.8179      2.00000
      3       1.8153      2.00000
      4       1.8153      2.00000
      5       5.2935      0.00241
      6       5.7400      0.00000
      7      14.3177      0.00000
      8      14.3177      0.00000
      9      16.3734      0.00000
     10      16.5247      0.00000
     11      17.0965      0.00000
     12      17.0965      0.00000
     13      18.0194      0.00000
     14      19.4207      0.00000
     15      22.3501      0.00000
     16      23.0620      0.00000
     17      23.0620      0.00000
     18      24.1106      0.00000
     19      25.4040      0.00000
     20      25.7742      0.00000
     21      25.7742      0.00000
     22      26.5870      0.00000
     23      30.1541      0.00000
     24      32.6497      0.00000

 k-point  45 :       0.4792    0.0000    0.4792
  band No.  band energies     occupation 
      1      -4.1135      2.00000
      2      -3.0736      2.00000
      3       1.7933      2.00000
      4       1.7933      2.00000
      5       5.3123      0.00096
      6       5.6607      0.00000
      7      14.5410      0.00000
      8      14.5410      0.00000
      9      16.6312      0.00000
     10      16.6567      0.00000
     11      16.8586      0.00000
     12      16.8586      0.00000
     13      17.8847      0.00000
     14      19.2441      0.00000
     15      22.7340      0.00000
     16      23.6383      0.00000
     17      23.6383      0.00000
     18      24.4764      0.00000
     19      25.0720      0.00000
     20      25.1318      0.00000
     21      25.1318      0.00000
     22      25.9605      0.00000
     23      30.2164      0.00000
     24      32.6063      0.00000

 k-point  46 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -4.0069      2.00000
      2      -3.1897      2.00000
      3       1.7860      2.00000
      4       1.7860      2.00000
      5       5.3218      0.00059
      6       5.6311      0.00000
      7      14.6264      0.00000
      8      14.6264      0.00000
      9      16.7046      0.00000
     10      16.7370      0.00000
     11      16.7682      0.00000
     12      16.7682      0.00000
     13      17.8184      0.00000
     14      19.1811      0.00000
     15      22.9066      0.00000
     16      24.0160      0.00000
     17      24.0160      0.00000
     18      24.5290      0.00000
     19      24.7324      0.00000
     20      24.7324      0.00000
     21      25.2276      0.00000
     22      25.5124      0.00000
     23      30.2382      0.00000
     24      32.5909      0.00000

 k-point  47 :       0.5156    0.0312    0.5156
  band No.  band energies     occupation 
      1      -4.0050      2.00000
      2      -3.1865      2.00000
      3       1.7295      2.00000
      4       1.7932      2.00000
      5       5.3639      0.00006
      6       5.6828      0.00000
      7      14.5522      0.00000
      8      14.5569      0.00000
      9      16.3720      0.00000
     10      16.3983      0.00000
     11      17.0006      0.00000
     12      17.1131      0.00000
     13      18.0061      0.00000
     14      19.2378      0.00000
     15      22.7812      0.00000
     16      23.9206      0.00000
     17      24.0438      0.00000
     18      24.2679      0.00000
     19      24.7542      0.00000
     20      25.0512      0.00000
     21      25.3183      0.00000
     22      25.6356      0.00000
     23      30.1312      0.00000
     24      32.4084      0.00000

 k-point  48 :       0.5312    0.0625    0.5312
  band No.  band energies     occupation 
      1      -4.0004      2.00000
      2      -3.1766      2.00000
      3       1.5764      2.00000
      4       1.8148      2.00000
      5       5.4415      0.00000
      6       5.8715      0.00000
      7      14.3546      0.00000
      8      14.3652      0.00000
      9      15.9618      0.00000
     10      16.0177      0.00000
     11      17.2454      0.00000
     12      17.5085      0.00000
     13      18.4206      0.00000
     14      19.3968      0.00000
     15      22.4757      0.00000
     16      23.5355      0.00000
     17      24.1277      0.00000
     18      24.2073      0.00000
     19      24.8201      0.00000
     20      25.3145      0.00000
     21      25.5810      0.00000
     22      26.0175      0.00000
     23      29.8215      0.00000
     24      32.0593      0.00000

 k-point  49 :       0.5469    0.0938    0.5469
  band No.  band energies     occupation 
      1      -3.9959      2.00000
      2      -3.1587      2.00000
      3       1.3625      2.00000
      4       1.8506      2.00000
      5       5.5085      0.00000
      6       6.2080      0.00000
      7      14.0765      0.00000
      8      14.0858      0.00000
      9      15.4975      0.00000
     10      15.6600      0.00000
     11      17.5325      0.00000
     12      17.9205      0.00000
     13      18.9107      0.00000
     14      19.6313      0.00000
     15      22.0835      0.00000
     16      23.0767      0.00000
     17      24.2233      0.00000
     18      24.2661      0.00000
     19      24.9320      0.00000
     20      25.4706      0.00000
     21      25.9915      0.00000
     22      26.5340      0.00000
     23      29.3468      0.00000
     24      31.7009      0.00000

 k-point  50 :       0.5625    0.1250    0.5625
  band No.  band energies     occupation 
      1      -3.9968      2.00000
      2      -3.1304      2.00000
      3       1.1236      2.00000
      4       1.9005      2.00000
      5       5.5743      0.00000
      6       6.6504      0.00000
      7      13.7539      0.00000
      8      13.7548      0.00000
      9      15.0308      0.00000
     10      15.2992      0.00000
     11      17.8500      0.00000
     12      18.3438      0.00000
     13      19.4195      0.00000
     14      19.9141      0.00000
     15      21.6605      0.00000
     16      22.6323      0.00000
     17      24.2490      0.00000
     18      24.4600      0.00000
     19      25.0930      0.00000
     20      25.6360      0.00000
     21      26.4364      0.00000
     22      27.0909      0.00000
     23      28.7913      0.00000
     24      31.3468      0.00000

 k-point  51 :       0.5781    0.1562    0.5781
  band No.  band energies     occupation 
      1      -4.0099      2.00000
      2      -3.0880      2.00000
      3       0.8874      2.00000
      4       1.9642      2.00000
      5       5.6481      0.00000
      6       7.1636      0.00000
      7      13.3931      0.00000
      8      13.4111      0.00000
      9      14.5706      0.00000
     10      14.9366      0.00000
     11      18.1791      0.00000
     12      18.7688      0.00000
     13      19.9086      0.00000
     14      20.2240      0.00000
     15      21.2299      0.00000
     16      22.2332      0.00000
     17      24.2694      0.00000
     18      24.7055      0.00000
     19      25.3076      0.00000
     20      25.8257      0.00000
     21      26.8353      0.00000
     22      27.6072      0.00000
     23      28.3039      0.00000
     24      30.9849      0.00000

 k-point  52 :       0.5938    0.1875    0.5938
  band No.  band energies     occupation 
      1      -4.0433      2.00000
      2      -3.0274      2.00000
      3       0.6733      2.00000
      4       2.0414      2.00000
      5       5.7333      0.00000
      6       7.7280      0.00000
      7      13.0191      0.00000
      8      13.0589      0.00000
      9      14.1218      0.00000
     10      14.5773      0.00000
     11      18.5041      0.00000
     12      19.1904      0.00000
     13      20.3108      0.00000
     14      20.5477      0.00000
     15      20.8090      0.00000
     16      21.9356      0.00000
     17      24.2777      0.00000
     18      24.9986      0.00000
     19      25.5814      0.00000
     20      26.0101      0.00000
     21      26.9878      0.00000
     22      27.7363      0.00000
     23      28.4549      0.00000
     24      30.6428      0.00000

 k-point  53 :       0.6094    0.2188    0.6094
  band No.  band energies     occupation 
      1      -4.1038      2.00000
      2      -2.9450      2.00000
      3       0.4948      2.00000
      4       2.1316      2.00000
      5       5.8308      0.00000
      6       8.3302      0.00000
      7      12.6411      0.00000
      8      12.7058      0.00000
      9      13.6868      0.00000
     10      14.2246      0.00000
     11      18.8050      0.00000
     12      19.6018      0.00000
     13      20.3638      0.00000
     14      20.5362      0.00000
     15      20.8780      0.00000
     16      21.8598      0.00000
     17      24.2607      0.00000
     18      25.3332      0.00000
     19      25.9197      0.00000
     20      26.0361      0.00000
     21      26.8696      0.00000
     22      27.8238      0.00000
     23      29.0177      0.00000
     24      30.4182      0.00000

 k-point  54 :       0.6250    0.2500    0.6250
  band No.  band energies     occupation 
      1      -4.1958      2.00000
      2      -2.8385      2.00000
      3       0.3606      2.00000
      4       2.2342      2.00000
      5       5.9404      0.00000
      6       8.9616      0.00000
      7      12.2647      0.00000
      8      12.3566      0.00000
      9      13.2679      0.00000
     10      13.8810      0.00000
     11      19.0396      0.00000
     12      19.9964      0.00000
     13      20.0073      0.00000
     14      20.4424      0.00000
     15      21.2101      0.00000
     16      22.0237      0.00000
     17      24.2173      0.00000
     18      25.7038      0.00000
     19      25.7423      0.00000
     20      26.3247      0.00000
     21      27.0160      0.00000
     22      27.7984      0.00000
     23      29.6109      0.00000
     24      30.4565      0.00000

 k-point  55 :       0.3750    0.3750    0.7500
  band No.  band energies     occupation 
      1      -4.1958      2.00000
      2      -2.8385      2.00000
      3       0.3606      2.00000
      4       2.2342      2.00000
      5       5.9404      0.00000
      6       8.9616      0.00000
      7      12.2647      0.00000
      8      12.3566      0.00000
      9      13.2679      0.00000
     10      13.8810      0.00000
     11      19.0396      0.00000
     12      19.9964      0.00000
     13      20.0073      0.00000
     14      20.4424      0.00000
     15      21.2101      0.00000
     16      22.0237      0.00000
     17      24.2173      0.00000
     18      25.7038      0.00000
     19      25.7423      0.00000
     20      26.3247      0.00000
     21      27.0160      0.00000
     22      27.7984      0.00000
     23      29.6109      0.00000
     24      30.4565      0.00000

 k-point  56 :       0.3611    0.3611    0.7222
  band No.  band energies     occupation 
      1      -4.3049      2.00000
      2      -2.7232      2.00000
      3       0.2821      2.00000
      4       2.3353      2.00000
      5       6.0477      0.00000
      6       9.5413      0.00000
      7      11.9350      0.00000
      8      12.0532      0.00000
      9      12.9111      0.00000
     10      13.5871      0.00000
     11      19.1086      0.00000
     12      19.7345      0.00000
     13      20.3248      0.00000
     14      20.3326      0.00000
     15      21.5066      0.00000
     16      22.1653      0.00000
     17      24.2032      0.00000
     18      25.4157      0.00000
     19      26.0612      0.00000
     20      26.7391      0.00000
     21      27.3007      0.00000
     22      27.6079      0.00000
     23      30.1249      0.00000
     24      30.7465      0.00000

 k-point  57 :       0.3472    0.3472    0.6944
  band No.  band energies     occupation 
      1      -4.4378      2.00000
      2      -2.5886      2.00000
      3       0.2431      2.00000
      4       2.4452      2.00000
      5       6.1636      0.00000
      6      10.1311      0.00000
      7      11.6121      0.00000
      8      11.7599      0.00000
      9      12.5720      0.00000
     10      13.3063      0.00000
     11      18.9713      0.00000
     12      19.5093      0.00000
     13      20.3259      0.00000
     14      20.6559      0.00000
     15      21.8061      0.00000
     16      22.1161      0.00000
     17      24.3017      0.00000
     18      25.1188      0.00000
     19      26.4447      0.00000
     20      27.2004      0.00000
     21      27.3315      0.00000
     22      27.6741      0.00000
     23      30.6241      0.00000
     24      31.2142      0.00000

 k-point  58 :       0.3333    0.3333    0.6667
  band No.  band energies     occupation 
      1      -4.5917      2.00000
      2      -2.4355      2.00000
      3       0.2424      2.00000
      4       2.5631      2.00000
      5       6.2868      0.00000
      6      10.7124      0.00000
      7      11.2968      0.00000
      8      11.4866      0.00000
      9      12.2582      0.00000
     10      13.0386      0.00000
     11      18.7103      0.00000
     12      19.2645      0.00000
     13      20.4440      0.00000
     14      20.9612      0.00000
     15      21.8463      0.00000
     16      22.1048      0.00000
     17      24.4655      0.00000
     18      24.8937      0.00000
     19      26.8468      0.00000
     20      27.1311      0.00000
     21      27.7022      0.00000
     22      28.0624      0.00000
     23      30.6559      0.00000
     24      31.1034      0.00000

 k-point  59 :       0.3194    0.3194    0.6389
  band No.  band energies     occupation 
      1      -4.7626      2.00000
      2      -2.2647      2.00000
      3       0.2779      2.00000
      4       2.6882      2.00000
      5       6.4162      0.00000
      6      10.9903      0.00000
      7      11.0743      0.00000
      8      11.4000      0.00000
      9      12.0114      0.00000
     10      12.7862      0.00000
     11      18.4140      0.00000
     12      18.9966      0.00000
     13      20.5483      0.00000
     14      21.2513      0.00000
     15      21.4951      0.00000
     16      22.4046      0.00000
     17      24.2469      0.00000
     18      25.0714      0.00000
     19      27.0554      0.00000
     20      27.2527      0.00000
     21      28.2359      0.00000
     22      28.4833      0.00000
     23      29.9212      0.00000
     24      31.5487      0.00000

 k-point  60 :       0.3056    0.3056    0.6111
  band No.  band energies     occupation 
      1      -4.9462      2.00000
      2      -2.0766      2.00000
      3       0.3467      2.00000
      4       2.8198      2.00000
      5       6.5502      0.00000
      6      10.6937      0.00000
      7      10.8756      0.00000
      8      11.4977      0.00000
      9      12.1741      0.00000
     10      12.5510      0.00000
     11      18.1141      0.00000
     12      18.7245      0.00000
     13      20.3942      0.00000
     14      21.3464      0.00000
     15      21.5273      0.00000
     16      22.7058      0.00000
     17      23.7832      0.00000
     18      25.4295      0.00000
     19      27.1413      0.00000
     20      27.6037      0.00000
     21      28.7669      0.00000
     22      28.9222      0.00000
     23      29.3236      0.00000
     24      31.9266      0.00000

 k-point  61 :       0.2917    0.2917    0.5833
  band No.  band energies     occupation 
      1      -5.1386      2.00000
      2      -1.8720      2.00000
      3       0.4456      2.00000
      4       2.9568      2.00000
      5       6.6864      0.00000
      6      10.4074      0.00000
      7      10.6227      0.00000
      8      11.2867      0.00000
      9      12.3337      0.00000
     10      12.7277      0.00000
     11      17.8188      0.00000
     12      18.4588      0.00000
     13      19.9321      0.00000
     14      21.4785      0.00000
     15      21.7879      0.00000
     16      23.0081      0.00000
     17      23.2415      0.00000
     18      25.7664      0.00000
     19      27.3911      0.00000
     20      27.6580      0.00000
     21      28.9115      0.00000
     22      29.3567      0.00000
     23      29.4833      0.00000
     24      31.2853      0.00000

 k-point  62 :       0.2778    0.2778    0.5556
  band No.  band energies     occupation 
      1      -5.3357      2.00000
      2      -1.6513      2.00000
      3       0.5718      2.00000
      4       3.0981      2.00000
      5       6.8226      0.00000
      6      10.1322      0.00000
      7      10.3728      0.00000
      8      11.0538      0.00000
      9      12.1369      0.00000
     10      13.3217      0.00000
     11      17.5343      0.00000
     12      18.2049      0.00000
     13      19.3769      0.00000
     14      21.6985      0.00000
     15      22.0332      0.00000
     16      22.6720      0.00000
     17      23.3127      0.00000
     18      26.0490      0.00000
     19      27.2297      0.00000
     20      27.7870      0.00000
     21      29.1722      0.00000
     22      29.6850      0.00000
     23      30.0839      0.00000
     24      30.6935      0.00000

 k-point  63 :       0.2639    0.2639    0.5278
  band No.  band energies     occupation 
      1      -5.5346      2.00000
      2      -1.4148      2.00000
      3       0.7223      2.00000
      4       3.2424      2.00000
      5       6.9553      0.00000
      6       9.8686      0.00000
      7      10.1294      0.00000
      8      10.8390      0.00000
      9      11.9615      0.00000
     10      13.8964      0.00000
     11      17.2596      0.00000
     12      17.9586      0.00000
     13      18.8296      0.00000
     14      21.8235      0.00000
     15      22.2079      0.00000
     16      22.2560      0.00000
     17      23.6196      0.00000
     18      26.2840      0.00000
     19      26.6335      0.00000
     20      28.2769      0.00000
     21      29.4791      0.00000
     22      29.6307      0.00000
     23      30.6667      0.00000
     24      30.7259      0.00000

 k-point  64 :       0.2500    0.2500    0.5000
  band No.  band energies     occupation 
      1      -5.7323      2.00000
      2      -1.1630      2.00000
      3       0.8946      2.00000
      4       3.3882      2.00000
      5       7.0805      0.00000
      6       9.6168      0.00000
      7       9.8931      0.00000
      8      10.6516      0.00000
      9      11.8089      0.00000
     10      14.4130      0.00000
     11      16.9876      0.00000
     12      17.6843      0.00000
     13      18.3874      0.00000
     14      21.3751      0.00000
     15      22.3239      0.00000
     16      22.4413      0.00000
     17      23.9291      0.00000
     18      26.0360      0.00000
     19      26.4912      0.00000
     20      28.6235      0.00000
     21      29.0863      0.00000
     22      30.1431      0.00000
     23      31.0407      0.00000
     24      31.3863      0.00000

 k-point  65 :       0.2361    0.2361    0.4722
  band No.  band energies     occupation 
      1      -5.9267      2.00000
      2      -0.8961      2.00000
      3       1.0866      2.00000
      4       3.5342      2.00000
      5       7.1935      0.00000
      6       9.3773      0.00000
      7       9.6647      0.00000
      8      10.4968      0.00000
      9      11.6809      0.00000
     10      14.8197      0.00000
     11      16.6915      0.00000
     12      17.3325      0.00000
     13      18.1919      0.00000
     14      20.7912      0.00000
     15      22.5605      0.00000
     16      22.5878      0.00000
     17      24.2411      0.00000
     18      25.5063      0.00000
     19      26.6814      0.00000
     20      28.1025      0.00000
     21      29.5597      0.00000
     22      30.6598      0.00000
     23      31.4278      0.00000
     24      32.0499      0.00000

 k-point  66 :       0.2222    0.2222    0.4444
  band No.  band energies     occupation 
      1      -6.1157      2.00000
      2      -0.6144      2.00000
      3       1.2961      2.00000
      4       3.6787      2.00000
      5       7.2897      0.00000
      6       9.1503      0.00000
      7       9.4442      0.00000
      8      10.3775      0.00000
      9      11.5791      0.00000
     10      15.0568      0.00000
     11      16.3118      0.00000
     12      16.9919      0.00000
     13      18.2769      0.00000
     14      20.2088      0.00000
     15      22.5605      0.00000
     16      22.8630      0.00000
     17      24.5514      0.00000
     18      25.1134      0.00000
     19      26.8276      0.00000
     20      27.4965      0.00000
     21      30.1937      0.00000
     22      31.1411      0.00000
     23      31.6912      0.00000
     24      32.6805      0.00000

 k-point  67 :       0.2083    0.2083    0.4167
  band No.  band energies     occupation 
      1      -6.2980      2.00000
      2      -0.3183      2.00000
      3       1.5212      2.00000
      4       3.8199      2.00000
      5       7.3645      0.00000
      6       8.9360      0.00000
      7       9.2319      0.00000
      8      10.2942      0.00000
      9      11.5043      0.00000
     10      15.0989      0.00000
     11      15.8415      0.00000
     12      16.7384      0.00000
     13      18.5989      0.00000
     14      19.6435      0.00000
     15      22.3814      0.00000
     16      23.1309      0.00000
     17      24.7944      0.00000
     18      24.9858      0.00000
     19      26.6371      0.00000
     20      27.2428      0.00000
     21      30.8541      0.00000
     22      31.5321      0.00000
     23      31.7903      0.00000
     24      33.1621      0.00000

 k-point  68 :       0.1944    0.1944    0.3889
  band No.  band energies     occupation 
      1      -6.4723      2.00000
      2      -0.0080      2.00000
      3       1.7601      2.00000
      4       3.9563      2.00000
      5       7.4151      0.00000
      6       8.7350      0.00000
      7       9.0285      0.00000
      8      10.2442      0.00000
      9      11.4595      0.00000
     10      14.9561      0.00000
     11      15.3691      0.00000
     12      16.5409      0.00000
     13      19.0940      0.00000
     14      19.1063      0.00000
     15      22.0260      0.00000
     16      23.3723      0.00000
     17      24.8518      0.00000
     18      25.2487      0.00000
     19      26.1022      0.00000
     20      27.3807      0.00000
     21      31.5173      0.00000
     22      31.7873      0.00000
     23      31.8001      0.00000
     24      33.5350      0.00000

 k-point  69 :       0.1806    0.1806    0.3611
  band No.  band energies     occupation 
      1      -6.6374      2.00000
      2       0.3162      2.00000
      3       2.0110      2.00000
      4       4.0859      2.00000
      5       7.4409      0.00000
      6       8.5471      0.00000
      7       8.8347      0.00000
      8      10.2192      0.00000
      9      11.4447      0.00000
     10      14.6079      0.00000
     11      15.0144      0.00000
     12      16.3706      0.00000
     13      18.5972      0.00000
     14      19.7063      0.00000
     15      21.5514      0.00000
     16      23.5436      0.00000
     17      24.9883      0.00000
     18      25.5780      0.00000
     19      25.6085      0.00000
     20      27.5717      0.00000
     21      31.7329      0.00000
     22      31.9028      0.00000
     23      32.2129      0.00000
     24      33.9271      0.00000

 k-point  70 :       0.1667    0.1667    0.3333
  band No.  band energies     occupation 
      1      -6.7926      2.00000
      2       0.6539      2.00000
      3       2.2721      2.00000
      4       4.2076      2.00000
      5       7.4439      0.00000
      6       8.3728      0.00000
      7       8.6511      0.00000
      8      10.2044      0.00000
      9      11.4616      0.00000
     10      14.1554      0.00000
     11      14.7382      0.00000
     12      16.2181      0.00000
     13      18.1295      0.00000
     14      20.3845      0.00000
     15      21.0177      0.00000
     16      23.5516      0.00000
     17      25.2016      0.00000
     18      25.2933      0.00000
     19      25.9202      0.00000
     20      27.7735      0.00000
     21      31.6781      0.00000
     22      31.9269      0.00000
     23      32.8575      0.00000
     24      34.3266      0.00000

 k-point  71 :       0.1528    0.1528    0.3056
  band No.  band energies     occupation 
      1      -6.9373      2.00000
      2       1.0045      2.00000
      3       2.5413      2.00000
      4       4.3196      2.00000
      5       7.4275      0.00000
      6       8.2119      0.00000
      7       8.4775      0.00000
      8      10.1771      0.00000
      9      11.5102      0.00000
     10      13.7217      0.00000
     11      14.4592      0.00000
     12      16.0817      0.00000
     13      17.7051      0.00000
     14      20.4580      0.00000
     15      21.1049      0.00000
     16      23.3112      0.00000
     17      25.2472      0.00000
     18      25.4589      0.00000
     19      26.2701      0.00000
     20      27.9775      0.00000
     21      31.6088      0.00000
     22      31.9001      0.00000
     23      33.4294      0.00000
     24      34.6633      0.00000

 k-point  72 :       0.1389    0.1389    0.2778
  band No.  band energies     occupation 
      1      -7.0707      2.00000
      2       1.3676      2.00000
      3       2.8162      2.00000
      4       4.4212      2.00000
      5       7.3966      0.00000
      6       8.0648      0.00000
      7       8.3149      0.00000
      8      10.1077      0.00000
      9      11.5914      0.00000
     10      13.3583      0.00000
     11      14.1640      0.00000
     12      15.9623      0.00000
     13      17.3279      0.00000
     14      19.8936      0.00000
     15      21.8493      0.00000
     16      22.8957      0.00000
     17      25.4085      0.00000
     18      25.7444      0.00000
     19      26.6279      0.00000
     20      28.1810      0.00000
     21      31.5351      0.00000
     22      31.8478      0.00000
     23      33.7892      0.00000
     24      34.8162      0.00000

 k-point  73 :       0.1250    0.1250    0.2500
  band No.  band energies     occupation 
      1      -7.1926      2.00000
      2       1.7423      2.00000
      3       3.0942      2.00000
      4       4.5116      2.00000
      5       7.3559      0.00000
      6       7.9315      0.00000
      7       8.1628      0.00000
      8       9.9662      0.00000
      9      11.7043      0.00000
     10      13.0941      0.00000
     11      13.8549      0.00000
     12      15.8610      0.00000
     13      16.9987      0.00000
     14      19.3335      0.00000
     15      22.3509      0.00000
     16      22.6680      0.00000
     17      25.6698      0.00000
     18      26.0474      0.00000
     19      26.9919      0.00000
     20      28.3811      0.00000
     21      31.4605      0.00000
     22      31.7819      0.00000
     23      33.7564      0.00000
     24      34.7915      0.00000

 k-point  74 :       0.1111    0.1111    0.2222
  band No.  band energies     occupation 
      1      -7.3024      2.00000
      2       2.1278      2.00000
      3       3.3721      2.00000
      4       4.5906      2.00000
      5       7.3095      0.00000
      6       7.8122      0.00000
      7       8.0217      0.00000
      8       9.7356      0.00000
      9      11.8490      0.00000
     10      12.9435      0.00000
     11      13.5392      0.00000
     12      15.7803      0.00000
     13      16.7175      0.00000
     14      18.7862      0.00000
     15      21.8743      0.00000
     16      23.4152      0.00000
     17      25.9802      0.00000
     18      26.3617      0.00000
     19      27.3646      0.00000
     20      28.5775      0.00000
     21      31.3889      0.00000
     22      31.7096      0.00000
     23      33.4580      0.00000
     24      34.6205      0.00000

 k-point  75 :       0.0972    0.0972    0.1944
  band No.  band energies     occupation 
      1      -7.3999      2.00000
      2       2.5225      2.00000
      3       3.6459      2.00000
      4       4.6583      2.00000
      5       7.2603      0.00000
      6       7.7068      0.00000
      7       7.8912      0.00000
      8       9.4216      0.00000
      9      12.0217      0.00000
     10      12.8908      0.00000
     11      13.2287      0.00000
     12      15.7216      0.00000
     13      16.4810      0.00000
     14      18.2554      0.00000
     15      21.3770      0.00000
     16      24.1973      0.00000
     17      26.3136      0.00000
     18      26.6797      0.00000
     19      27.7406      0.00000
     20      28.7664      0.00000
     21      31.3197      0.00000
     22      31.6311      0.00000
     23      33.0618      0.00000
     24      34.3564      0.00000

 k-point  76 :       0.0833    0.0833    0.1667
  band No.  band energies     occupation 
      1      -7.4849      2.00000
      2       2.9243      2.00000
      3       3.9106      2.00000
      4       4.7149      2.00000
      5       7.2102      0.00000
      6       7.6154      0.00000
      7       7.7715      0.00000
      8       9.0473      0.00000
      9      12.2203      0.00000
     10      12.8491      0.00000
     11      12.9922      0.00000
     12      15.6863      0.00000
     13      16.2859      0.00000
     14      17.7467      0.00000
     15      20.9012      0.00000
     16      24.9813      0.00000
     17      26.6604      0.00000
     18      26.9963      0.00000
     19      28.1214      0.00000
     20      28.9464      0.00000
     21      31.2539      0.00000
     22      31.5476      0.00000
     23      32.6390      0.00000
     24      34.0374      0.00000

 k-point  77 :       0.0694    0.0694    0.1389
  band No.  band energies     occupation 
      1      -7.5571      2.00000
      2       3.3297      2.00000
      3       4.1599      2.00000
      4       4.7611      1.99999
      5       7.1590      0.00000
      6       7.5381      0.00000
      7       7.6625      0.00000
      8       8.6411      0.00000
      9      12.4386      0.00000
     10      12.6076      0.00000
     11      13.0197      0.00000
     12      15.6748      0.00000
     13      16.1278      0.00000
     14      17.2656      0.00000
     15      20.4595      0.00000
     16      25.7510      0.00000
     17      27.0082      0.00000
     18      27.3033      0.00000
     19      28.5022      0.00000
     20      29.1180      0.00000
     21      31.1902      0.00000
     22      31.4545      0.00000
     23      32.2141      0.00000
     24      33.7087      0.00000

 k-point  78 :       0.0556    0.0556    0.1111
  band No.  band energies     occupation 
      1      -7.6164      2.00000
      2       3.7331      2.00000
      3       4.3861      2.00000
      4       4.7975      1.99993
      5       7.1034      0.00000
      6       7.4748      0.00000
      7       7.5659      0.00000
      8       8.2319      0.00000
      9      12.3588      0.00000
     10      12.6696      0.00000
     11      13.1036      0.00000
     12      15.6860      0.00000
     13      16.0034      0.00000
     14      16.8205      0.00000
     15      20.0641      0.00000
     16      26.4927      0.00000
     17      27.3511      0.00000
     18      27.5916      0.00000
     19      28.8810      0.00000
     20      29.2852      0.00000
     21      31.1277      0.00000
     22      31.3471      0.00000
     23      31.8068      0.00000
     24      33.3988      0.00000

 k-point  79 :       0.0417    0.0417    0.0833
  band No.  band energies     occupation 
      1      -7.6626      2.00000
      2       4.1233      2.00000
      3       4.5796      2.00000
      4       4.8249      1.99967
      5       7.0321      0.00000
      6       7.4256      0.00000
      7       7.4833      0.00000
      8       7.8549      0.00000
      9      12.1487      0.00000
     10      12.8995      0.00000
     11      13.1883      0.00000
     12      15.7144      0.00000
     13      15.9095      0.00000
     14      16.4240      0.00000
     15      19.7286      0.00000
     16      27.1722      0.00000
     17      27.6736      0.00000
     18      27.8468      0.00000
     19      29.2490      0.00000
     20      29.4582      0.00000
     21      31.0605      0.00000
     22      31.2170      0.00000
     23      31.4326      0.00000
     24      33.1258      0.00000

 k-point  80 :       0.0278    0.0278    0.0556
  band No.  band energies     occupation 
      1      -7.6957      2.00000
      2       4.4780      2.00000
      3       4.7298      2.00000
      4       4.8440      1.99911
      5       6.9220      0.00000
      6       7.3905      0.00000
      7       7.4188      0.00000
      8       7.5640      0.00000
      9      11.9898      0.00000
     10      13.1074      0.00000
     11      13.2574      0.00000
     12      15.7504      0.00000
     13      15.8440      0.00000
     14      16.0975      0.00000
     15      19.4692      0.00000
     16      27.7358      0.00000
     17      27.9545      0.00000
     18      28.0517      0.00000
     19      29.5925      0.00000
     20      29.6556      0.00000
     21      30.9788      0.00000
     22      31.0606      0.00000
     23      31.1167      0.00000
     24      32.9403      0.00000

 k-point  81 :       0.0139    0.0139    0.0278
  band No.  band energies     occupation 
      1      -7.7156      2.00000
      2       4.7503      2.00000
      3       4.8258      1.99966
      4       4.8552      1.99844
      5       6.7780      0.00000
      6       7.3694      0.00000
      7       7.3769      0.00000
      8       7.4065      0.00000
      9      11.8908      0.00000
     10      13.2595      0.00000
     11      13.3017      0.00000
     12      15.7806      0.00000
     13      15.8053      0.00000
     14      15.8737      0.00000
     15      19.3036      0.00000
     16      28.1072      0.00000
     17      28.1574      0.00000
     18      28.1866      0.00000
     19      29.8753      0.00000
     20      29.8771      0.00000
     21      30.8744      0.00000
     22      30.8956      0.00000
     23      30.8961      0.00000
     24      32.7995      0.00000

 k-point  82 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -7.7222      2.00000
      2       4.8589      1.99814
      3       4.8589      1.99814
      4       4.8589      1.99814
      5       6.7035      0.00000
      6       7.3623      0.00000
      7       7.3623      0.00000
      8       7.3623      0.00000
      9      11.8572      0.00000
     10      13.3170      0.00000
     11      13.3170      0.00000
     12      15.7925      0.00000
     13      15.7925      0.00000
     14      15.7925      0.00000
     15      19.2464      0.00000
     16      28.2339      0.00000
     17      28.2339      0.00000
     18      28.2339      0.00000
     19      30.0024      0.00000
     20      30.0024      0.00000
     21      30.8098      0.00000
     22      30.8098      0.00000
     23      30.8099      0.00000
     24      32.7378      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 total charge-density along one line
x     8.0000    0.0000    1.2526   -1.2483    0.0176   -0.2898   -0.0805   -0.1141   -0.0208   -0.0162
x    -0.0023   -0.0032    0.0011   -0.0004   -0.0003    0.0001    0.0001   -0.0001    0.0001    0.0001
x    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
x     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     8.0000    0.0000    1.2526   -1.2483    0.0176   -0.2898   -0.0805   -0.1141   -0.0208   -0.0162
y    -0.0023   -0.0032    0.0011   -0.0004   -0.0003    0.0001    0.0001   -0.0001    0.0001    0.0001
y    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
y     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     8.0000    0.0000    1.2526   -1.2483    0.0176   -0.2898   -0.0805   -0.1141   -0.0208   -0.0162
z    -0.0023   -0.0032    0.0011   -0.0004   -0.0003    0.0001    0.0001   -0.0001    0.0001    0.0001
z    -0.0001    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
z     0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000    0.0000
 
 pseudopotential strength for first ion, spin component:           1
 18.563  25.898   0.000   0.000   0.000   0.000   0.000   0.000
 25.898  36.136   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.199   0.000   0.000   7.824   0.000   0.000
  0.000   0.000   0.000   4.199   0.000   0.000   7.824   0.000
  0.000   0.000   0.000   0.000   4.199   0.000   0.000   7.824
  0.000   0.000   7.824   0.000   0.000  14.590   0.000   0.000
  0.000   0.000   0.000   7.824   0.000   0.000  14.590   0.000
  0.000   0.000   0.000   0.000   7.824   0.000   0.000  14.590
 total augmentation occupancy for first ion, spin component:           1
  2.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.667   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.667   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.667   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000


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


    CHARGE:  cpu time    1.86: real time    0.24
    FORLOC:  cpu time    0.01: real time    0.01
    FORNL :  cpu time    0.30: real time    0.30
    STRESS:  cpu time    0.60: real time    0.60
    FORCOR:  cpu time    0.10: real time    0.10
    FORHAR:  cpu time    0.03: real time    0.03
    FORVDW:  cpu time    0.00: real time    0.00

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    10.77157    10.77157    10.77157
  Ewald     -75.13106   -75.13106   -75.13106     0.00000     0.00000     0.00000
  Hartree     5.85939     5.85939     5.85939     0.00000     0.00000     0.00000
  E(xc)     -26.77635   -26.77635   -26.77635     0.00000     0.00000     0.00000
  Local     -28.60519   -28.60519   -28.60519     0.00001     0.00001     0.00001
  n-local    60.57441    57.35998    59.44765    -1.99350    -0.75440    -0.89156
  augment    -4.29522    -4.29522    -4.29522    -0.00001    -0.00001    -0.00001
  Kinetic    67.47917    62.57620    66.26809    -1.80442    -1.16311    -1.54291
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       6.39162     6.39162     6.39162     0.00000     0.00000     0.00000
  in kB     245.34835   245.34835   245.34835     0.00000     0.00000     0.00000
  external pressure =      245.35 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      320.00
  volume of cell :       41.74
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  2.753190000  2.753190000    -0.181607517  0.181607517  0.181607517
     2.753190000  0.000000000  2.753190000     0.181607517 -0.181607517  0.181607517
     2.753190000  2.753190000  0.000000000     0.181607517  0.181607517 -0.181607517

  length of vectors
     3.893598638  3.893598638  3.893598638     0.314553447  0.314553447  0.314553447


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.146E-06 0.160E-06 0.160E-06   0.997E-15 -.143E-14 -.125E-14   -.555E-16 0.833E-16 0.625E-16   -.453E-08 -.453E-08 -.453E-08
   0.498E-07 0.501E-07 0.501E-07   -.131E-14 0.147E-14 0.129E-14   0.347E-16 0.278E-16 0.000E+00   0.184E-08 0.184E-08 0.184E-08
 -----------------------------------------------------------------------------------------------
   0.195E-06 0.210E-06 0.210E-06   -.316E-15 0.432E-16 0.364E-16   -.208E-16 0.111E-15 0.625E-16   -.268E-08 -.268E-08 -.268E-08
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.37660      1.37660      1.37660         0.000000      0.000000      0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000      0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =        -5.06115143 eV

  energy  without entropy=       -5.06105334  energy(sigma->0) =       -5.06110238
 


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


    POTLOK:  cpu time    0.10: real time    0.10


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


 writing wavefunctions
     LOOP+:  cpu time  620.66: real time   55.48
    4ORBIT:  cpu time    0.00: real time    0.00

 total amount of memory used by VASP on root node    64818. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :       9569. kBytes
   grid      :       6939. kBytes
   one-center:         16. kBytes
   wavefun   :      18294. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      622.070
                            User time (sec):      441.796
                          System time (sec):      180.275
                         Elapsed time (sec):       56.298
  
                   Maximum memory used (kb):           0.
                   Average memory used (kb):           0.
  
                          Minor page faults:        52919
                          Major page faults:            0
                 Voluntary context switches:         3329
