 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:32:16
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  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 H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential 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
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  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
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: findsym-output                          
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.075  0.075  0.075-   5 1.10  10 1.48  11 1.48  12 1.48
   2  0.425  0.925  0.575-   6 1.10   9 1.48  11 1.48  12 1.48
   3  0.925  0.575  0.425-   7 1.10   9 1.48  10 1.48  12 1.48
   4  0.575  0.425  0.925-   8 1.10   9 1.48  10 1.48  11 1.48
   5  0.918  0.918  0.918-   1 1.10
   6  0.582  0.082  0.418-   2 1.10
   7  0.082  0.418  0.582-   3 1.10
   8  0.418  0.582  0.082-   4 1.10
   9  0.612  0.612  0.612-   2 1.48   3 1.48   4 1.48
  10  0.888  0.388  0.112-   1 1.48   3 1.48   4 1.48
  11  0.388  0.112  0.888-   1 1.48   2 1.48   4 1.48
  12  0.112  0.888  0.388-   1 1.48   2 1.48   3 1.48
 
  LATTYP: Found a simple cubic cell.
 ALAT       =     4.0272212029
  
  Lattice vectors:
  
 A1 = (   4.0272212029,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.0272212029,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.0272212029)


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The static configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


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 
 simple cubic supercell.


 Subroutine GETGRP returns: Found 12 space group operations
 (whereof  3 operations were pure point group operations)
 out of a pool of 48 trial point group operations.


The dynamic configuration has the point symmetry C_3 .
 The point group associated with its full space group is T   .


 Subroutine INISYM returns: Found 12 space group operations
 (whereof  3 operations are pure point group operations),
 and found     1 'primitive' translations

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    3     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    4     1.000000   180.000000     0.000000     0.000000     1.000000     0.500000     0.000000     0.500000
    5     1.000000   120.000000    -0.577350     0.577350     0.577350     0.500000     0.000000     0.500000
    6     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.500000     0.000000     0.500000
    7     1.000000   120.000000     0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    8     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.500000     0.500000     0.000000
    9     1.000000   180.000000     1.000000     0.000000     0.000000     0.500000     0.500000     0.000000
   10     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.500000     0.500000
   11     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.500000     0.500000
   12     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.500000     0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     45 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      6.000000
  0.250000  0.000000  0.000000      6.000000
  0.375000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.125000  0.125000  0.000000     12.000000
  0.250000  0.125000  0.000000     12.000000
  0.375000  0.125000  0.000000     12.000000
  0.500000  0.125000  0.000000      6.000000
  0.125000  0.250000  0.000000     12.000000
  0.250000  0.250000  0.000000     12.000000
  0.375000  0.250000  0.000000     12.000000
  0.500000  0.250000  0.000000      6.000000
  0.125000  0.375000  0.000000     12.000000
  0.250000  0.375000  0.000000     12.000000
  0.375000  0.375000  0.000000     12.000000
  0.500000  0.375000  0.000000      6.000000
  0.125000  0.500000  0.000000      6.000000
  0.250000  0.500000  0.000000      6.000000
  0.375000  0.500000  0.000000      6.000000
  0.500000  0.500000  0.000000      3.000000
  0.125000  0.125000  0.125000      8.000000
  0.250000  0.125000  0.125000     24.000000
  0.375000  0.125000  0.125000     24.000000
  0.500000  0.125000  0.125000     12.000000
  0.250000  0.250000  0.125000     24.000000
  0.375000  0.250000  0.125000     24.000000
  0.500000  0.250000  0.125000     12.000000
  0.250000  0.375000  0.125000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.500000  0.375000  0.125000     12.000000
  0.250000  0.500000  0.125000     12.000000
  0.375000  0.500000  0.125000     12.000000
  0.500000  0.500000  0.125000      6.000000
  0.250000  0.250000  0.250000      8.000000
  0.375000  0.250000  0.250000     24.000000
  0.500000  0.250000  0.250000     12.000000
  0.375000  0.375000  0.250000     24.000000
  0.500000  0.375000  0.250000     12.000000
  0.375000  0.500000  0.250000     12.000000
  0.500000  0.500000  0.250000      6.000000
  0.375000  0.375000  0.375000      8.000000
  0.500000  0.375000  0.375000     12.000000
  0.500000  0.500000  0.375000      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031039  0.000000  0.000000      6.000000
  0.062078  0.000000  0.000000      6.000000
  0.093116  0.000000  0.000000      6.000000
  0.124155  0.000000  0.000000      3.000000
  0.031039  0.031039  0.000000     12.000000
  0.062078  0.031039  0.000000     12.000000
  0.093116  0.031039  0.000000     12.000000
  0.124155  0.031039  0.000000      6.000000
  0.031039  0.062078  0.000000     12.000000
  0.062078  0.062078  0.000000     12.000000
  0.093116  0.062078  0.000000     12.000000
  0.124155  0.062078  0.000000      6.000000
  0.031039  0.093116  0.000000     12.000000
  0.062078  0.093116  0.000000     12.000000
  0.093116  0.093116  0.000000     12.000000
  0.124155  0.093116  0.000000      6.000000
  0.031039  0.124155  0.000000      6.000000
  0.062078  0.124155  0.000000      6.000000
  0.093116  0.124155  0.000000      6.000000
  0.124155  0.124155  0.000000      3.000000
  0.031039  0.031039  0.031039      8.000000
  0.062078  0.031039  0.031039     24.000000
  0.093116  0.031039  0.031039     24.000000
  0.124155  0.031039  0.031039     12.000000
  0.062078  0.062078  0.031039     24.000000
  0.093116  0.062078  0.031039     24.000000
  0.124155  0.062078  0.031039     12.000000
  0.062078  0.093116  0.031039     24.000000
  0.093116  0.093116  0.031039     24.000000
  0.124155  0.093116  0.031039     12.000000
  0.062078  0.124155  0.031039     12.000000
  0.093116  0.124155  0.031039     12.000000
  0.124155  0.124155  0.031039      6.000000
  0.062078  0.062078  0.062078      8.000000
  0.093116  0.062078  0.062078     24.000000
  0.124155  0.062078  0.062078     12.000000
  0.093116  0.093116  0.062078     24.000000
  0.124155  0.093116  0.062078     12.000000
  0.093116  0.124155  0.062078     12.000000
  0.124155  0.124155  0.062078      6.000000
  0.093116  0.093116  0.093116      8.000000
  0.124155  0.093116  0.093116     12.000000
  0.124155  0.124155  0.093116      6.000000
  0.124155  0.124155  0.124155      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     45   k-points in BZ     NKDIM =     45   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV =  64000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  12256
   dimension x,y,z NGX =    40 NGY =   40 NGZ =   40
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=   80
   support grid    NGXF=    80 NGYF=   80 NGZF=   80
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.51, 16.51, 16.51 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.02, 33.02, 33.02 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 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 =      2    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  =  800.0 eV  58.80 Ry    7.67 a.u.   9.29  9.29  9.29*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-07   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   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-06   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   =      3    stress and relaxation
   IWAVPR =     10    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=  -0.371E-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 =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    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  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      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 =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =       5.44        36.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.390239  2.627170 26.296842  1.932763
  Thomas-Fermi vector in A             =   2.514193
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   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
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            8
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


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


  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.002
   0.03103877  0.00000000  0.00000000       0.012
   0.06207754  0.00000000  0.00000000       0.012
   0.09311632  0.00000000  0.00000000       0.012
   0.12415509  0.00000000  0.00000000       0.006
   0.03103877  0.03103877  0.00000000       0.023
   0.06207754  0.03103877  0.00000000       0.023
   0.09311632  0.03103877  0.00000000       0.023
   0.12415509  0.03103877  0.00000000       0.012
   0.03103877  0.06207754  0.00000000       0.023
   0.06207754  0.06207754  0.00000000       0.023
   0.09311632  0.06207754  0.00000000       0.023
   0.12415509  0.06207754  0.00000000       0.012
   0.03103877  0.09311632  0.00000000       0.023
   0.06207754  0.09311632  0.00000000       0.023
   0.09311632  0.09311632  0.00000000       0.023
   0.12415509  0.09311632  0.00000000       0.012
   0.03103877  0.12415509  0.00000000       0.012
   0.06207754  0.12415509  0.00000000       0.012
   0.09311632  0.12415509  0.00000000       0.012
   0.12415509  0.12415509  0.00000000       0.006
   0.03103877  0.03103877  0.03103877       0.016
   0.06207754  0.03103877  0.03103877       0.047
   0.09311632  0.03103877  0.03103877       0.047
   0.12415509  0.03103877  0.03103877       0.023
   0.06207754  0.06207754  0.03103877       0.047
   0.09311632  0.06207754  0.03103877       0.047
   0.12415509  0.06207754  0.03103877       0.023
   0.06207754  0.09311632  0.03103877       0.047
   0.09311632  0.09311632  0.03103877       0.047
   0.12415509  0.09311632  0.03103877       0.023
   0.06207754  0.12415509  0.03103877       0.023
   0.09311632  0.12415509  0.03103877       0.023
   0.12415509  0.12415509  0.03103877       0.012
   0.06207754  0.06207754  0.06207754       0.016
   0.09311632  0.06207754  0.06207754       0.047
   0.12415509  0.06207754  0.06207754       0.023
   0.09311632  0.09311632  0.06207754       0.047
   0.12415509  0.09311632  0.06207754       0.023
   0.09311632  0.12415509  0.06207754       0.023
   0.12415509  0.12415509  0.06207754       0.012
   0.09311632  0.09311632  0.09311632       0.016
   0.12415509  0.09311632  0.09311632       0.023
   0.12415509  0.12415509  0.09311632       0.012
   0.12415509  0.12415509  0.12415509       0.002
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.012
   0.25000000  0.00000000  0.00000000       0.012
   0.37500000  0.00000000  0.00000000       0.012
   0.50000000  0.00000000  0.00000000       0.006
   0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.12500000  0.00000000       0.023
   0.37500000  0.12500000  0.00000000       0.023
   0.50000000  0.12500000  0.00000000       0.012
   0.12500000  0.25000000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.25000000  0.00000000       0.023
   0.50000000  0.25000000  0.00000000       0.012
   0.12500000  0.37500000  0.00000000       0.023
   0.25000000  0.37500000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.37500000  0.00000000       0.012
   0.12500000  0.50000000  0.00000000       0.012
   0.25000000  0.50000000  0.00000000       0.012
   0.37500000  0.50000000  0.00000000       0.012
   0.50000000  0.50000000  0.00000000       0.006
   0.12500000  0.12500000  0.12500000       0.016
   0.25000000  0.12500000  0.12500000       0.047
   0.37500000  0.12500000  0.12500000       0.047
   0.50000000  0.12500000  0.12500000       0.023
   0.25000000  0.25000000  0.12500000       0.047
   0.37500000  0.25000000  0.12500000       0.047
   0.50000000  0.25000000  0.12500000       0.023
   0.25000000  0.37500000  0.12500000       0.047
   0.37500000  0.37500000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.023
   0.25000000  0.50000000  0.12500000       0.023
   0.37500000  0.50000000  0.12500000       0.023
   0.50000000  0.50000000  0.12500000       0.012
   0.25000000  0.25000000  0.25000000       0.016
   0.37500000  0.25000000  0.25000000       0.047
   0.50000000  0.25000000  0.25000000       0.023
   0.37500000  0.37500000  0.25000000       0.047
   0.50000000  0.37500000  0.25000000       0.023
   0.37500000  0.50000000  0.25000000       0.023
   0.50000000  0.50000000  0.25000000       0.012
   0.37500000  0.37500000  0.37500000       0.016
   0.50000000  0.37500000  0.37500000       0.023
   0.50000000  0.50000000  0.37500000       0.012
   0.50000000  0.50000000  0.50000000       0.002
 
 position of ions in fractional coordinates (direct lattice) 
   0.07479000  0.07479000  0.07479000
   0.42521000  0.92521000  0.57479000
   0.92521000  0.57479000  0.42521000
   0.57479000  0.42521000  0.92521000
   0.91773999  0.91773999  0.91773999
   0.58226001  0.08226000  0.41773999
   0.08226000  0.41773999  0.58226001
   0.41773999  0.58226001  0.08226000
   0.61183000  0.61183000  0.61183000
   0.88817000  0.38817000  0.11183000
   0.38817000  0.11183000  0.88817000
   0.11183000  0.88817000  0.38817000
 
 position of ions in cartesian coordinates  (Angst):
   0.30119588  0.30119588  0.30119588
   1.71241472  3.72602533  2.31480648
   3.72602533  2.31480648  1.71241472
   2.31480648  1.71241472  3.72602533
   3.69594193  3.69594193  3.69594193
   2.34488987  0.33127921  1.68233133
   0.33127921  1.68233133  2.34488987
   1.68233133  2.34488987  0.33127921
   2.46397473  2.46397473  2.46397473
   3.57685707  1.56324647  0.45036413
   1.56324647  0.45036413  3.57685707
   0.45036413  3.57685707  1.56324647
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    3407
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:    3335
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:    3367
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:    3358
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:    3394
 k-point  6 :   0.1250 0.1250 0.0000  plane waves:    3339
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:    3352
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:    3364
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:    3362
 k-point 10 :   0.1250 0.2500 0.0000  plane waves:    3352
 k-point 11 :   0.2500 0.2500 0.0000  plane waves:    3353
 k-point 12 :   0.3750 0.2500 0.0000  plane waves:    3364
 k-point 13 :   0.5000 0.2500 0.0000  plane waves:    3344
 k-point 14 :   0.1250 0.3750 0.0000  plane waves:    3364
 k-point 15 :   0.2500 0.3750 0.0000  plane waves:    3364
 k-point 16 :   0.3750 0.3750 0.0000  plane waves:    3353
 k-point 17 :   0.5000 0.3750 0.0000  plane waves:    3354
 k-point 18 :   0.1250 0.5000 0.0000  plane waves:    3362
 k-point 19 :   0.2500 0.5000 0.0000  plane waves:    3344
 k-point 20 :   0.3750 0.5000 0.0000  plane waves:    3354
 k-point 21 :   0.5000 0.5000 0.0000  plane waves:    3348
 k-point 22 :   0.1250 0.1250 0.1250  plane waves:    3350
 k-point 23 :   0.2500 0.1250 0.1250  plane waves:    3348
 k-point 24 :   0.3750 0.1250 0.1250  plane waves:    3363
 k-point 25 :   0.5000 0.1250 0.1250  plane waves:    3360
 k-point 26 :   0.2500 0.2500 0.1250  plane waves:    3347
 k-point 27 :   0.3750 0.2500 0.1250  plane waves:    3357
 k-point 28 :   0.5000 0.2500 0.1250  plane waves:    3350
 k-point 29 :   0.2500 0.3750 0.1250  plane waves:    3357
 k-point 30 :   0.3750 0.3750 0.1250  plane waves:    3355
 k-point 31 :   0.5000 0.3750 0.1250  plane waves:    3356
 k-point 32 :   0.2500 0.5000 0.1250  plane waves:    3350
 k-point 33 :   0.3750 0.5000 0.1250  plane waves:    3356
 k-point 34 :   0.5000 0.5000 0.1250  plane waves:    3340
 k-point 35 :   0.2500 0.2500 0.2500  plane waves:    3377
 k-point 36 :   0.3750 0.2500 0.2500  plane waves:    3345
 k-point 37 :   0.5000 0.2500 0.2500  plane waves:    3342
 k-point 38 :   0.3750 0.3750 0.2500  plane waves:    3344
 k-point 39 :   0.5000 0.3750 0.2500  plane waves:    3358
 k-point 40 :   0.3750 0.5000 0.2500  plane waves:    3358
 k-point 41 :   0.5000 0.5000 0.2500  plane waves:    3348
 k-point 42 :   0.3750 0.3750 0.3750  plane waves:    3346
 k-point 43 :   0.5000 0.3750 0.3750  plane waves:    3348
 k-point 44 :   0.5000 0.5000 0.3750  plane waves:    3340
 k-point 45 :   0.5000 0.5000 0.5000  plane waves:    3328

 maximum and minimum number of plane-waves per node :       446      402

 maximum number of plane-waves:      3407
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=    9
   IXMIN=   -9   IYMIN=   -9   IZMIN=   -9


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


 total amount of memory used by VASP MPI-rank0    42279. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3903. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       4616. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ = 19
  (NGX  = 80   NGY  = 80   NGZ  = 80)
  gives a total of   6859 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      40.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          842 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.440
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.0155: real time    0.0180
    SETDIJ:  cpu time    0.0009: real time    0.0010
     EDDAV:  cpu time    0.3423: real time    0.3463
       DOS:  cpu time    0.0011: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.3598: real time    0.3667

 eigenvalue-minimisations  :  2520
 total energy-change (2. order) : 0.2137182E+03  (-0.2745620E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00040022
  eigenvalues    EBANDS =       115.79389234
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       213.71819255 eV

  energy without entropy =      213.71859277  energy(sigma->0) =      213.71839266


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




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


     EDDAV:  cpu time    0.3952: real time    0.3963
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3955: real time    0.3965

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.2827650E+03  (-0.2722404E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.97150822
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.04680779 eV

  energy without entropy =      -69.04680779  energy(sigma->0) =      -69.04680779


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




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


     EDDAV:  cpu time    0.4343: real time    0.4356
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.4346: real time    0.4359

 eigenvalue-minimisations  :  3500
 total energy-change (2. order) :-0.1525637E+02  (-0.1516402E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.22787347
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.30317304 eV

  energy without entropy =      -84.30317304  energy(sigma->0) =      -84.30317304


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




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


     EDDAV:  cpu time    0.4163: real time    0.4176
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4166: real time    0.4179

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.1973206E+00  (-0.1967936E+00)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42519412
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50049368 eV

  energy without entropy =      -84.50049368  energy(sigma->0) =      -84.50049368


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




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


     EDDAV:  cpu time    0.4114: real time    0.4127
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0294: real time    0.0299
    MIXING:  cpu time    0.0015: real time    0.0019
    --------------------------------------------
      LOOP:  cpu time    0.4427: real time    0.4448

 eigenvalue-minimisations  :  3392
 total energy-change (2. order) :-0.4252790E-02  (-0.4249241E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.5831108 magnetization 

 Broyden mixing:
  rms(total) = 0.14082E+01    rms(broyden)= 0.14082E+01
  rms(prec ) = 0.26737E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -310.41653685
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       146.33233410
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -182.42944691
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50474647 eV

  energy without entropy =      -84.50474647  energy(sigma->0) =      -84.50474647


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




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


    POTLOK:  cpu time    0.0141: real time    0.0143
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3991: real time    0.4001
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0278: real time    0.0278
    MIXING:  cpu time    0.0013: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.4443: real time    0.4460

 eigenvalue-minimisations  :  3228
 total energy-change (2. order) : 0.2855863E+01  (-0.5049451E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4625002 magnetization 

 Broyden mixing:
  rms(total) = 0.74598E+00    rms(broyden)= 0.74598E+00
  rms(prec ) = 0.12557E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6754
  1.6754

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -342.14746681
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.77350861
  PAW double counting   =      1970.83662136    -1978.71202107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.48549938
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.64888337 eV

  energy without entropy =      -81.64888337  energy(sigma->0) =      -81.64888337


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.4112: real time    0.4138
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0357: real time    0.0359
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4633: real time    0.4664

 eigenvalue-minimisations  :  3360
 total energy-change (2. order) : 0.5517562E+00  (-0.1036048E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301497 magnetization 

 Broyden mixing:
  rms(total) = 0.32834E+00    rms(broyden)= 0.32834E+00
  rms(prec ) = 0.47135E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8851
  1.2338  2.5364

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -361.23414907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.40098336
  PAW double counting   =      2816.89159644    -2825.33055376
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.91097810
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.09712721 eV

  energy without entropy =      -81.09712721  energy(sigma->0) =      -81.09712721


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.4186: real time    0.4213
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0290: real time    0.0291
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4641: real time    0.4672

 eigenvalue-minimisations  :  3316
 total energy-change (2. order) : 0.2934415E-01  (-0.1641701E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4312523 magnetization 

 Broyden mixing:
  rms(total) = 0.69943E-01    rms(broyden)= 0.69943E-01
  rms(prec ) = 0.10955E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6756
  2.4009  1.2881  1.3379

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61020459
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.04738740
  PAW double counting   =      3430.37583120    -3439.05647766
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.91029332
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06778305 eV

  energy without entropy =      -81.06778305  energy(sigma->0) =      -81.06778305


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




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


    POTLOK:  cpu time    0.0143: real time    0.0145
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3819: real time    0.3842
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0279: real time    0.0280
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.4268: real time    0.4295

 eigenvalue-minimisations  :  3072
 total energy-change (2. order) : 0.1396620E-02  (-0.2859861E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4288483 magnetization 

 Broyden mixing:
  rms(total) = 0.24729E-01    rms(broyden)= 0.24729E-01
  rms(prec ) = 0.38284E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6278
  2.5381  1.0946  1.0946  1.7839

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.24072878
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02364745
  PAW double counting   =      3473.38452087    -3482.04129784
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.27850206
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06638644 eV

  energy without entropy =      -81.06638644  energy(sigma->0) =      -81.06638644


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3910: real time    0.3920
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0278: real time    0.0279
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.4350: real time    0.4363

 eigenvalue-minimisations  :  3208
 total energy-change (2. order) :-0.2692741E-03  (-0.1539396E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4295917 magnetization 

 Broyden mixing:
  rms(total) = 0.60735E-02    rms(broyden)= 0.60735E-02
  rms(prec ) = 0.10190E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5770
  2.4576  1.7481  1.0334  1.3230  1.3230

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.49932155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05455095
  PAW double counting   =      3522.74401620    -3531.40667392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.04520131
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06665571 eV

  energy without entropy =      -81.06665571  energy(sigma->0) =      -81.06665571


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.3788: real time    0.3797
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0278: real time    0.0278
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.4227: real time    0.4240

 eigenvalue-minimisations  :  3020
 total energy-change (2. order) :-0.1016127E-03  (-0.5160445E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301037 magnetization 

 Broyden mixing:
  rms(total) = 0.39809E-02    rms(broyden)= 0.39809E-02
  rms(prec ) = 0.78949E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6631
  2.6423  2.3600  1.8447  1.0606  1.0355  1.0355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.51989741
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05311912
  PAW double counting   =      3517.27417215    -3525.93279202
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.02733309
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06675732 eV

  energy without entropy =      -81.06675732  energy(sigma->0) =      -81.06675732


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.3975: real time    0.3985
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0279: real time    0.0279
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.4420: real time    0.4433

 eigenvalue-minimisations  :  3280
 total energy-change (2. order) :-0.1364552E-05  (-0.1193907E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296369 magnetization 

 Broyden mixing:
  rms(total) = 0.13310E-02    rms(broyden)= 0.13310E-02
  rms(prec ) = 0.17371E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6273
  2.6987  2.3030  1.7579  1.5154  1.1027  1.1027  0.9107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.62138411
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.06030406
  PAW double counting   =      3517.23601309    -3525.89364330
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.93402235
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06675869 eV

  energy without entropy =      -81.06675869  energy(sigma->0) =      -81.06675869


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3984: real time    0.3993
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0284: real time    0.0285
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4433: real time    0.4445

 eigenvalue-minimisations  :  3232
 total energy-change (2. order) :-0.4075464E-05  (-0.1556951E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297011 magnetization 

 Broyden mixing:
  rms(total) = 0.38348E-03    rms(broyden)= 0.38347E-03
  rms(prec ) = 0.61467E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6601
  2.9417  2.5102  1.8117  1.8117  1.1926  0.9463  1.0332  1.0332

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61047965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05963047
  PAW double counting   =      3516.02447179    -3524.68073679
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94562250
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676276 eV

  energy without entropy =      -81.06676276  energy(sigma->0) =      -81.06676276


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.4113: real time    0.4123
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0277: real time    0.0278
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.4554: real time    0.4567

 eigenvalue-minimisations  :  3408
 total energy-change (2. order) :-0.3681523E-06  (-0.5253169E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296993 magnetization 

 Broyden mixing:
  rms(total) = 0.34686E-03    rms(broyden)= 0.34686E-03
  rms(prec ) = 0.61858E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6770
  2.9436  2.5929  1.8955  1.8955  1.6092  1.0932  1.0932  0.9972  0.9724

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61088303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05962438
  PAW double counting   =      3515.46947238    -3524.12562085
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94532994
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676313 eV

  energy without entropy =      -81.06676313  energy(sigma->0) =      -81.06676313


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




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


    POTLOK:  cpu time    0.0138: real time    0.0141
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    0.4077: real time    0.4086
       DOS:  cpu time    0.0004: real time    0.0003
    CHARGE:  cpu time    0.0292: real time    0.0293
    MIXING:  cpu time    0.0012: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    0.4536: real time    0.4549

 eigenvalue-minimisations  :  3204
 total energy-change (2. order) : 0.2441511E-06  (-0.7670270E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297292 magnetization 

 Broyden mixing:
  rms(total) = 0.65294E-04    rms(broyden)= 0.65293E-04
  rms(prec ) = 0.92085E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6567
  2.9540  2.5384  2.5384  1.9036  1.5479  1.0776  1.0776  1.0228  1.0228  0.8837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60976165
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05951480
  PAW double counting   =      3515.39934310    -3524.05568830
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94614476
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676289 eV

  energy without entropy =      -81.06676289  energy(sigma->0) =      -81.06676289


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




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


    POTLOK:  cpu time    0.0144: real time    0.0146
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3792: real time    0.3801
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0283: real time    0.0284
    MIXING:  cpu time    0.0017: real time    0.0017
    --------------------------------------------
      LOOP:  cpu time    0.4246: real time    0.4258

 eigenvalue-minimisations  :  2976
 total energy-change (2. order) : 0.5669017E-07  (-0.5371493E-08)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297270 magnetization 

 Broyden mixing:
  rms(total) = 0.59270E-04    rms(broyden)= 0.59270E-04
  rms(prec ) = 0.83012E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6196
  2.9736  2.5101  2.5101  1.6791  1.6791  1.1798  1.1798  1.0934  1.0934  1.0122
  0.9046

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60991435
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05954624
  PAW double counting   =      3515.47928886    -3524.13569142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94596609
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676283 eV

  energy without entropy =      -81.06676283  energy(sigma->0) =      -81.06676283


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.2546: real time    0.2552
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.0276: real time    0.0277
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.2995: real time    0.3004

 eigenvalue-minimisations  :  1688
 total energy-change (2. order) :-0.2487081E-07  (-0.3784459E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297237 magnetization 

 Broyden mixing:
  rms(total) = 0.17234E-04    rms(broyden)= 0.17234E-04
  rms(prec ) = 0.27779E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6727
  2.9827  2.5137  2.5137  2.3300  1.9017  1.5724  1.0989  1.0989  1.0986  1.0986
  0.9027  0.9604

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61036841
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05957873
  PAW double counting   =      3515.46352057    -3524.11990187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94556579
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676285 eV

  energy without entropy =      -81.06676285  energy(sigma->0) =      -81.06676285


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.2512: real time    0.2518
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.2665: real time    0.2674

 eigenvalue-minimisations  :  1668
 total energy-change (2. order) :-0.9441919E-08  (-0.4313070E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297237 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61035619
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05957672
  PAW double counting   =      3515.47111844    -3524.12748229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94559346
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06676286 eV

  energy without entropy =      -81.06676286  energy(sigma->0) =      -81.06676286


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




 average (electrostatic) potential at core
  the test charge radii are     0.6991  0.5201  0.7089
  (the norm of the test charge is              1.0000)
       1 -50.3642       2 -50.3642       3 -50.3642       4 -50.3642       5 -32.0560
       6 -32.0560       7 -32.0560       8 -32.0560       9 -63.1392      10 -63.1392
      11 -63.1392      12 -63.1392
 
 
 
 E-fermi :   6.4803     XC(G=0): -11.8211     alpha+bet :-13.1497


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.9125      2.00000
      2     -11.5418      2.00000
      3     -11.5418      2.00000
      4     -11.5418      2.00000
      5      -6.0358      2.00000
      6      -6.0358      2.00000
      7      -6.0358      2.00000
      8      -3.6704      2.00000
      9      -3.6704      2.00000
     10      -3.6704      2.00000
     11      -2.1056      2.00000
     12      -2.1056      2.00000
     13      -0.1985      2.00000
     14       1.0115      2.00000
     15       1.0115      2.00000
     16       1.0115      2.00000
     17       3.7390      2.00000
     18       3.7390      2.00000
     19       3.7390      2.00000
     20       6.3656      2.00000
     21      11.0178      0.00000
     22      11.0178      0.00000
     23      11.0178      0.00000
     24      12.9700      0.00000
     25      13.7847      0.00000
     26      13.7847      0.00000
     27      13.7847      0.00000
     28      14.9229      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.8213      2.00000
      2     -12.2788      2.00000
      3     -11.4592      2.00000
      4     -10.8934      2.00000
      5      -6.8961      2.00000
      6      -6.2175      2.00000
      7      -5.1997      2.00000
      8      -4.1024      2.00000
      9      -3.6666      2.00000
     10      -2.9819      2.00000
     11      -2.2045      2.00000
     12      -1.9687      2.00000
     13      -0.3567      2.00000
     14       0.8475      2.00000
     15       1.0510      2.00000
     16       1.1105      2.00000
     17       3.5491      2.00000
     18       3.8673      2.00000
     19       3.8849      2.00000
     20       6.2769      2.00000
     21      10.2916      0.00000
     22      11.2202      0.00000
     23      12.0626      0.00000
     24      12.7404      0.00000
     25      13.9578      0.00000
     26      14.0930      0.00000
     27      14.1709      0.00000
     28      14.8675      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.5514      2.00000
      2     -13.0600      2.00000
      3     -11.2191      2.00000
      4     -10.3927      2.00000
      5      -7.6186      2.00000
      6      -6.6797      2.00000
      7      -4.7593      2.00000
      8      -3.8896      2.00000
      9      -3.6969      2.00000
     10      -2.4685      2.00000
     11      -2.2752      2.00000
     12      -1.6571      2.00000
     13      -0.5320      2.00000
     14       0.5025      2.00000
     15       0.9993      2.00000
     16       1.2230      2.00000
     17       3.3750      2.00000
     18       4.0993      2.00000
     19       4.1116      2.00000
     20       6.0271      2.00000
     21       9.9871      0.00000
     22      11.8353      0.00000
     23      12.2537      0.00000
     24      13.2755      0.00000
     25      14.4010      0.00000
     26      14.6526      0.00000
     27      14.8405      0.00000
     28      14.9823      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1138      2.00000
      2     -13.8290      2.00000
      3     -10.8509      2.00000
      4     -10.2022      2.00000
      5      -7.9677      2.00000
      6      -7.2561      2.00000
      7      -4.5809      2.00000
      8      -3.9057      2.00000
      9      -3.2857      2.00000
     10      -2.6969      2.00000
     11      -1.7295      2.00000
     12      -1.3811      2.00000
     13      -0.5420      2.00000
     14       0.0659      2.00000
     15       0.9209      2.00000
     16       1.1876      2.00000
     17       3.4432      2.00000
     18       4.0878      2.00000
     19       4.5429      2.00000
     20       5.6553      2.00000
     21      10.1492      0.00000
     22      11.5104      0.00000
     23      12.8238      0.00000
     24      14.3460      0.00000
     25      14.5246      0.00000
     26      14.6707      0.00000
     27      15.6394      0.00000
     28      15.8367      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.5289      2.00000
      2     -14.5289      2.00000
      3     -10.4381      2.00000
      4     -10.4381      2.00000
      5      -7.7701      2.00000
      6      -7.7701      2.00000
      7      -4.2715      2.00000
      8      -4.2715      2.00000
      9      -2.8822      2.00000
     10      -2.8822      2.00000
     11      -1.4058      2.00000
     12      -1.4058      2.00000
     13      -0.3303      2.00000
     14      -0.3303      2.00000
     15       1.0101      2.00000
     16       1.0101      2.00000
     17       3.7733      2.00000
     18       3.7733      2.00000
     19       5.1304      2.00000
     20       5.1304      2.00000
     21      10.7177      0.00000
     22      10.7177      0.00000
     23      13.9747      0.00000
     24      13.9747      0.00000
     25      14.6316      0.00000
     26      14.6316      0.00000
     27      16.0074      0.00000
     28      16.0074      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.7311      2.00000
      2     -12.4850      2.00000
      3     -11.5800      2.00000
      4     -10.5927      2.00000
      5      -7.3149      2.00000
      6      -6.1927      2.00000
      7      -4.9827      2.00000
      8      -4.2850      2.00000
      9      -3.5142      2.00000
     10      -2.7634      2.00000
     11      -2.1367      2.00000
     12      -1.9616      2.00000
     13      -0.4754      2.00000
     14       0.7481      2.00000
     15       0.9245      2.00000
     16       1.2957      2.00000
     17       3.5066      2.00000
     18       3.8419      2.00000
     19       4.0546      2.00000
     20       6.2157      2.00000
     21      10.1688      0.00000
     22      11.3196      0.00000
     23      12.5720      0.00000
     24      12.7514      0.00000
     25      13.7567      0.00000
     26      14.1697      0.00000
     27      14.8115      0.00000
     28      14.8719      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.4641      2.00000
      2     -13.0762      2.00000
      3     -11.4490      2.00000
      4     -10.2544      2.00000
      5      -7.8546      2.00000
      6      -6.5447      2.00000
      7      -4.7192      2.00000
      8      -4.0772      2.00000
      9      -3.5194      2.00000
     10      -2.5179      2.00000
     11      -2.0189      2.00000
     12      -1.7193      2.00000
     13      -0.5630      2.00000
     14       0.4437      2.00000
     15       0.7470      2.00000
     16       1.5194      2.00000
     17       3.4223      2.00000
     18       3.8923      2.00000
     19       4.3984      2.00000
     20       6.0191      2.00000
     21      10.0686      0.00000
     22      11.8593      0.00000
     23      12.3878      0.00000
     24      13.5603      0.00000
     25      13.9378      0.00000
     26      14.6230      0.00000
     27      14.8580      0.00000
     28      15.6796      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -15.0325      2.00000
      2     -13.7844      2.00000
      3     -11.0965      2.00000
      4     -10.2698      2.00000
      5      -7.9926      2.00000
      6      -7.1022      2.00000
      7      -4.5629      2.00000
      8      -3.8147      2.00000
      9      -3.4737      2.00000
     10      -2.6905      2.00000
     11      -1.6012      2.00000
     12      -1.4364      2.00000
     13      -0.5520      2.00000
     14       0.0082      2.00000
     15       0.7909      2.00000
     16       1.4535      2.00000
     17       3.5365      2.00000
     18       3.9972      2.00000
     19       4.7205      2.00000
     20       5.6740      2.00000
     21      10.2944      0.00000
     22      11.6576      0.00000
     23      12.7762      0.00000
     24      13.8971      0.00000
     25      14.5863      0.00000
     26      14.9674      0.00000
     27      15.2854      0.00000
     28      16.3170      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -14.4595      2.00000
      2     -14.4595      2.00000
      3     -10.6452      2.00000
      4     -10.6452      2.00000
      5      -7.6541      2.00000
      6      -7.6541      2.00000
      7      -4.2327      2.00000
      8      -4.2327      2.00000
      9      -2.9834      2.00000
     10      -2.9834      2.00000
     11      -1.3682      2.00000
     12      -1.3682      2.00000
     13      -0.3829      2.00000
     14      -0.3829      2.00000
     15       1.1098      2.00000
     16       1.1098      2.00000
     17       3.8430      2.00000
     18       3.8430      2.00000
     19       5.1805      2.00000
     20       5.1805      2.00000
     21      10.8763      0.00000
     22      10.8763      0.00000
     23      13.6257      0.00000
     24      13.6257      0.00000
     25      14.8928      0.00000
     26      14.8928      0.00000
     27      16.0253      0.00000
     28      16.0257      0.00000

 k-point    10 :       0.1250    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.4641      2.00000
      2     -13.0762      2.00000
      3     -11.4488      2.00000
      4     -10.2545      2.00000
      5      -7.8543      2.00000
      6      -6.5509      2.00000
      7      -4.6683      2.00000
      8      -4.1640      2.00000
      9      -3.4547      2.00000
     10      -2.4803      2.00000
     11      -2.1452      2.00000
     12      -1.6697      2.00000
     13      -0.5707      2.00000
     14       0.3798      2.00000
     15       1.0081      2.00000
     16       1.3376      2.00000
     17       3.3562      2.00000
     18       4.0765      2.00000
     19       4.2868      2.00000
     20       6.0222      2.00000
     21      10.0530      0.00000
     22      11.8976      0.00000
     23      12.3518      0.00000
     24      13.5624      0.00000
     25      14.1411      0.00000
     26      14.4187      0.00000
     27      14.8894      0.00000
     28      15.6595      0.00000

 k-point    11 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -15.2070      2.00000
      2     -13.2446      2.00000
      3     -11.6803      2.00000
      4     -10.2530      2.00000
      5      -8.0498      2.00000
      6      -6.5710      2.00000
      7      -4.4797      2.00000
      8      -4.2731      2.00000
      9      -3.3660      2.00000
     10      -2.5437      2.00000
     11      -1.9556      2.00000
     12      -1.6394      2.00000
     13      -0.5189      2.00000
     14       0.3463      2.00000
     15       0.7386      2.00000
     16       1.6571      2.00000
     17       3.3557      2.00000
     18       4.0541      2.00000
     19       4.6578      2.00000
     20       5.9474      2.00000
     21      10.2543      0.00000
     22      12.1902      0.00000
     23      12.5454      0.00000
     24      13.5914      0.00000
     25      14.0635      0.00000
     26      14.5575      0.00000
     27      14.9268      0.00000
     28      16.2499      0.00000

 k-point    12 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.7966      2.00000
      2     -13.6969      2.00000
      3     -11.5404      2.00000
      4     -10.6194      2.00000
      5      -7.8456      2.00000
      6      -6.9048      2.00000
      7      -4.4460      2.00000
      8      -3.8083      2.00000
      9      -3.6594      2.00000
     10      -2.7485      2.00000
     11      -1.8360      2.00000
     12      -1.4871      2.00000
     13      -0.3722      2.00000
     14       0.2180      2.00000
     15       0.8186      2.00000
     16       1.6855      2.00000
     17       3.5600      2.00000
     18       4.0704      2.00000
     19       4.9806      2.00000
     20       5.7013      2.00000
     21      10.6465      0.00000
     22      12.0224      0.00000
     23      12.9073      0.00000
     24      13.4062      0.00000
     25      14.4759      0.00000
     26      14.6425      0.00000
     27      15.1087      0.00000
     28      16.1797      0.00000

 k-point    13 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -14.2684      2.00000
      2     -14.2684      2.00000
      3     -11.1252      2.00000
      4     -11.1252      2.00000
      5      -7.3944      2.00000
      6      -7.3944      2.00000
      7      -4.1489      2.00000
      8      -4.1489      2.00000
      9      -3.2076      2.00000
     10      -3.2076      2.00000
     11      -1.5917      2.00000
     12      -1.5917      2.00000
     13      -0.1142      2.00000
     14      -0.1142      2.00000
     15       1.3095      2.00000
     16       1.3095      2.00000
     17       3.9221      2.00000
     18       3.9221      2.00000
     19       5.3126      2.00000
     20       5.3126      2.00000
     21      11.2799      0.00000
     22      11.2799      0.00000
     23      13.3187      0.00000
     24      13.3187      0.00000
     25      14.6937      0.00000
     26      14.6937      0.00000
     27      15.7150      0.00000
     28      15.7151      0.00000

 k-point    14 :       0.1250    0.3750    0.0000
  band No.  band energies     occupation 
      1     -15.0325      2.00000
      2     -13.7845      2.00000
      3     -11.0962      2.00000
      4     -10.2696      2.00000
      5      -7.9936      2.00000
      6      -7.1088      2.00000
      7      -4.5148      2.00000
      8      -3.9001      2.00000
      9      -3.3766      2.00000
     10      -2.6665      2.00000
     11      -1.8241      2.00000
     12      -1.4389      2.00000
     13      -0.4698      2.00000
     14       0.1155      2.00000
     15       0.9889      2.00000
     16       1.2135      2.00000
     17       3.4644      2.00000
     18       4.1070      2.00000
     19       4.6722      2.00000
     20       5.6907      2.00000
     21      10.2639      0.00000
     22      11.6368      0.00000
     23      12.8773      0.00000
     24      14.1639      0.00000
     25      14.5544      0.00000
     26      14.6594      0.00000
     27      15.3333      0.00000
     28      16.0532      0.00000

 k-point    15 :       0.2500    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.7966      2.00000
      2     -13.6970      2.00000
      3     -11.5399      2.00000
      4     -10.6190      2.00000
      5      -7.8483      2.00000
      6      -6.9149      2.00000
      7      -4.3257      2.00000
      8      -4.0317      2.00000
      9      -3.4547      2.00000
     10      -2.7024      2.00000
     11      -2.0641      2.00000
     12      -1.6110      2.00000
     13      -0.1997      2.00000
     14       0.3971      2.00000
     15       0.8750      2.00000
     16       1.5000      2.00000
     17       3.4952      2.00000
     18       4.1193      2.00000
     19       4.9674      2.00000
     20       5.7334      2.00000
     21      10.5964      0.00000
     22      11.9756      0.00000
     23      13.0662      0.00000
     24      13.8843      0.00000
     25      14.1253      0.00000
     26      14.5019      0.00000
     27      14.9737      0.00000
     28      15.8361      0.00000

 k-point    16 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.4359      2.00000
      2     -13.7309      2.00000
      3     -11.7898      2.00000
      4     -11.1478      2.00000
      5      -7.5105      2.00000
      6      -6.9008      2.00000
      7      -4.3145      2.00000
      8      -3.9656      2.00000
      9      -3.5673      2.00000
     10      -2.6721      2.00000
     11      -2.4503      2.00000
     12      -1.8115      2.00000
     13       0.1977      2.00000
     14       0.7565      2.00000
     15       0.8808      2.00000
     16       1.6459      2.00000
     17       3.6179      2.00000
     18       4.0861      2.00000
     19       5.2243      2.00000
     20       5.6442      2.00000
     21      11.1111      0.00000
     22      12.2383      0.00000
     23      13.2211      0.00000
     24      13.3212      0.00000
     25      14.0714      0.00000
     26      14.3276      0.00000
     27      14.7626      0.00000
     28      15.5361      0.00000

 k-point    17 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -14.0252      2.00000
      2     -14.0252      2.00000
      3     -11.6158      2.00000
      4     -11.6158      2.00000
      5      -7.1364      2.00000
      6      -7.1364      2.00000
      7      -4.1919      2.00000
      8      -4.1919      2.00000
      9      -3.1753      2.00000
     10      -3.1753      2.00000
     11      -2.1599      2.00000
     12      -2.1599      2.00000
     13       0.5517      2.00000
     14       0.5517      2.00000
     15       1.3871      2.00000
     16       1.3871      2.00000
     17       3.9063      2.00000
     18       3.9063      2.00000
     19       5.4277      2.00000
     20       5.4277      2.00000
     21      11.7588      0.00000
     22      11.7588      0.00000
     23      13.2938      0.00000
     24      13.2938      0.00000
     25      14.1609      0.00000
     26      14.1609      0.00000
     27      15.0348      0.00000
     28      15.0348      0.00000

 k-point    18 :       0.1250    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.4595      2.00000
      2     -14.4595      2.00000
      3     -10.6447      2.00000
      4     -10.6447      2.00000
      5      -7.6581      2.00000
      6      -7.6581      2.00000
      7      -4.2110      2.00000
      8      -4.2110      2.00000
      9      -2.9609      2.00000
     10      -2.9609      2.00000
     11      -1.5592      2.00000
     12      -1.5592      2.00000
     13      -0.1532      2.00000
     14      -0.1532      2.00000
     15       1.0375      2.00000
     16       1.0375      2.00000
     17       3.8170      2.00000
     18       3.8170      2.00000
     19       5.2031      2.00000
     20       5.2031      2.00000
     21      10.8459      0.00000
     22      10.8459      0.00000
     23      13.9701      0.00000
     24      13.9701      0.00000
     25      14.5101      0.00000
     26      14.5101      0.00000
     27      15.8591      0.00000
     28      15.8591      0.00000

 k-point    19 :       0.2500    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.2684      2.00000
      2     -14.2684      2.00000
      3     -11.1245      2.00000
      4     -11.1245      2.00000
      5      -7.4024      2.00000
      6      -7.4024      2.00000
      7      -4.1001      2.00000
      8      -4.1001      2.00000
      9      -3.1728      2.00000
     10      -3.1728      2.00000
     11      -1.8429      2.00000
     12      -1.8429      2.00000
     13       0.2108      2.00000
     14       0.2108      2.00000
     15       1.1786      2.00000
     16       1.1786      2.00000
     17       3.8577      2.00000
     18       3.8577      2.00000
     19       5.3658      2.00000
     20       5.3658      2.00000
     21      11.2141      0.00000
     22      11.2141      0.00000
     23      13.8331      0.00000
     24      13.8331      0.00000
     25      14.3199      0.00000
     26      14.3199      0.00000
     27      15.1470      0.00000
     28      15.1470      0.00000

 k-point    20 :       0.3750    0.5000    0.0000
  band No.  band energies     occupation 
      1     -14.0253      2.00000
      2     -14.0253      2.00000
      3     -11.6156      2.00000
      4     -11.6156      2.00000
      5      -7.1409      2.00000
      6      -7.1409      2.00000
      7      -4.1689      2.00000
      8      -4.1689      2.00000
      9      -3.1394      2.00000
     10      -3.1394      2.00000
     11      -2.2630      2.00000
     12      -2.2630      2.00000
     13       0.7044      2.00000
     14       0.7044      2.00000
     15       1.2973      2.00000
     16       1.2973      2.00000
     17       3.8636      2.00000
     18       3.8636      2.00000
     19       5.4607      2.00000
     20       5.4607      2.00000
     21      11.7258      0.00000
     22      11.7258      0.00000
     23      13.4394      0.00000
     24      13.4394      0.00000
     25      14.2419      0.00000
     26      14.2419      0.00000
     27      14.6843      0.00000
     28      14.6843      0.00000

 k-point    21 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -13.8977      2.00000
      2     -13.8977      2.00000
      3     -11.8372      2.00000
      4     -11.8372      2.00000
      5      -7.0233      2.00000
      6      -7.0233      2.00000
      7      -4.2785      2.00000
      8      -4.2785      2.00000
      9      -2.8015      2.00000
     10      -2.8015      2.00000
     11      -2.7053      2.00000
     12      -2.7053      2.00000
     13       1.1106      2.00000
     14       1.1106      2.00000
     15       1.1707      2.00000
     16       1.1707      2.00000
     17       3.8775      2.00000
     18       3.8775      2.00000
     19       5.4608      2.00000
     20       5.4608      2.00000
     21      12.0457      0.00000
     22      12.0457      0.00000
     23      13.1802      0.00000
     24      13.1802      0.00000
     25      14.1635      0.00000
     26      14.1635      0.00000
     27      14.5821      0.00000
     28      14.5821      0.00000

 k-point    22 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -15.6416      2.00000
      2     -12.6101      2.00000
      3     -11.6861      2.00000
      4     -10.4103      2.00000
      5      -7.6050      2.00000
      6      -6.1809      2.00000
      7      -4.8933      2.00000
      8      -4.3662      2.00000
      9      -3.4102      2.00000
     10      -2.6263      2.00000
     11      -1.9895      2.00000
     12      -1.9607      2.00000
     13      -0.5855      2.00000
     14       0.4547      2.00000
     15       1.1515      2.00000
     16       1.3108      2.00000
     17       3.4994      2.00000
     18       3.8765      2.00000
     19       4.1375      2.00000
     20       6.1716      2.00000
     21      10.1342      0.00000
     22      11.4039      0.00000
     23      12.6968      0.00000
     24      13.0404      0.00000
     25      13.8853      0.00000
     26      14.0818      0.00000
     27      14.7753      0.00000
     28      15.3449      0.00000

 k-point    23 :       0.2500    0.1250    0.1250
  band No.  band energies     occupation 
      1     -15.3775      2.00000
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     11      -1.9382      2.00000
     12      -1.6207      2.00000
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     17       3.4153      2.00000
     18       3.9774      2.00000
     19       4.4410      2.00000
     20       6.0128      2.00000
     21      10.1430      0.00000
     22      11.8670      0.00000
     23      12.4483      0.00000
     24      13.8027      0.00000
     25      13.9831      0.00000
     26      14.5370      0.00000
     27      14.8720      0.00000
     28      16.0147      0.00000

 k-point    24 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -14.9517      2.00000
      2     -13.7376      2.00000
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     11      -1.6276      2.00000
     12      -1.3686      2.00000
     13      -0.4571      2.00000
     14      -0.0631      2.00000
     15       0.9888      2.00000
     16       1.3991      2.00000
     17       3.5411      2.00000
     18       4.0429      2.00000
     19       4.7954      2.00000
     20       5.7008      2.00000
     21      10.4110      0.00000
     22      11.7647      0.00000
     23      12.7183      0.00000
     24      13.9144      0.00000
     25      14.5702      0.00000
     26      14.9579      0.00000
     27      15.2481      0.00000
     28      15.9731      0.00000

 k-point    25 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1     -14.3898      2.00000
      2     -14.3898      2.00000
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     11      -1.3974      2.00000
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     13      -0.2114      2.00000
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     15       1.1146      2.00000
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     17       3.8641      2.00000
     18       3.8641      2.00000
     19       5.2412      2.00000
     20       5.2412      2.00000
     21      10.9992      0.00000
     22      10.9992      0.00000
     23      13.5562      0.00000
     24      13.5562      0.00000
     25      14.8698      0.00000
     26      14.8698      0.00000
     27      15.7506      0.00000
     28      15.7507      0.00000

 k-point    26 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1     -15.1228      2.00000
      2     -13.2188      2.00000
      3     -11.7944      2.00000
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     10      -2.3689      2.00000
     11      -1.8248      2.00000
     12      -1.4469      2.00000
     13      -0.5280      2.00000
     14      -0.0899      2.00000
     15       1.1373      2.00000
     16       1.6162      2.00000
     17       3.4064      2.00000
     18       4.0480      2.00000
     19       4.6969      2.00000
     20       5.9373      2.00000
     21      10.3665      0.00000
     22      12.0658      0.00000
     23      12.5101      0.00000
     24      13.7182      0.00000
     25      14.3271      0.00000
     26      14.5804      0.00000
     27      15.0601      0.00000
     28      16.0276      0.00000

 k-point    27 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -14.7172      2.00000
      2     -13.6421      2.00000
      3     -11.6457      2.00000
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     10      -2.6444      2.00000
     11      -1.6209      2.00000
     12      -1.2730      2.00000
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     14      -0.0014      2.00000
     15       1.0339      2.00000
     16       1.6229      2.00000
     17       3.5797      2.00000
     18       4.0702      2.00000
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     20       5.6972      2.00000
     21      10.7687      0.00000
     22      12.0493      0.00000
     23      12.6601      0.00000
     24      13.5090      0.00000
     25      14.5961      0.00000
     26      14.8120      0.00000
     27      15.1225      0.00000
     28      15.8492      0.00000

 k-point    28 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1     -14.1976      2.00000
      2     -14.1976      2.00000
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     11      -1.3430      2.00000
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     15       1.2908      2.00000
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     17       3.9199      2.00000
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     19       5.3304      2.00000
     20       5.3304      2.00000
     21      11.3763      0.00000
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     23      13.2059      0.00000
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     25      14.7692      0.00000
     26      14.7692      0.00000
     27      15.4939      0.00000
     28      15.4939      0.00000

 k-point    29 :       0.2500    0.3750    0.1250
  band No.  band energies     occupation 
      1     -14.7172      2.00000
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     17       3.5469      2.00000
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     20       5.7187      2.00000
     21      10.7362      0.00000
     22      12.0243      0.00000
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     24      13.7727      0.00000
     25      14.3338      0.00000
     26      14.7987      0.00000
     27      15.0140      0.00000
     28      15.7127      0.00000

 k-point    30 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -14.3589      2.00000
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     11      -2.1424      2.00000
     12      -1.4511      2.00000
     13       0.2364      2.00000
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     15       1.0935      2.00000
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     17       3.6482      2.00000
     18       4.0704      2.00000
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     21      11.2153      0.00000
     22      12.1685      0.00000
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     24      13.3770      0.00000
     25      14.2415      0.00000
     26      14.5837      0.00000
     27      14.7925      0.00000
     28      15.3768      0.00000

 k-point    31 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1     -13.9515      2.00000
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     11      -1.7823      2.00000
     12      -1.7823      2.00000
     13       0.5379      2.00000
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     15       1.3599      2.00000
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     21      11.7791      0.00000
     22      11.7791      0.00000
     23      13.1724      0.00000
     24      13.1724      0.00000
     25      14.3591      0.00000
     26      14.3591      0.00000
     27      14.9465      0.00000
     28      14.9465      0.00000

 k-point    32 :       0.2500    0.5000    0.1250
  band No.  band energies     occupation 
      1     -14.1976      2.00000
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     11      -1.5160      2.00000
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     13       0.1651      2.00000
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     15       1.2021      2.00000
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     17       3.8769      2.00000
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     19       5.3661      2.00000
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     21      11.3326      0.00000
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     23      13.4409      0.00000
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     25      14.5770      0.00000
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     27      15.2051      0.00000
     28      15.2051      0.00000

 k-point    33 :       0.3750    0.5000    0.1250
  band No.  band energies     occupation 
      1     -13.9516      2.00000
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     21      11.7530      0.00000
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     25      14.3438      0.00000
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     27      14.7685      0.00000
     28      14.7685      0.00000

 k-point    34 :       0.5000    0.5000    0.1250
  band No.  band energies     occupation 
      1     -13.8212      2.00000
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     11      -2.2814      2.00000
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     13       1.0993      2.00000
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     15       1.1273      2.00000
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     17       3.8930      2.00000
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     19       5.3998      2.00000
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     21      11.9812      0.00000
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     23      13.1734      0.00000
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     25      14.3619      0.00000
     26      14.3619      0.00000
     27      14.5198      0.00000
     28      14.5198      0.00000

 k-point    35 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.8761      2.00000
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     10      -2.0335      2.00000
     11      -1.5799      2.00000
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     15       1.4458      2.00000
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     17       3.4648      2.00000
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     20       5.8611      2.00000
     21      10.6711      0.00000
     22      12.0277      0.00000
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     24      13.9079      0.00000
     25      14.2584      0.00000
     26      14.9750      0.00000
     27      15.3615      0.00000
     28      15.8203      0.00000

 k-point    36 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.4871      2.00000
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      3     -11.9030      2.00000
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     10      -2.2022      2.00000
     11      -1.3150      2.00000
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     14      -0.0399      2.00000
     15       1.2830      2.00000
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     17       3.6204      2.00000
     18       4.0616      2.00000
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     20       5.6442      2.00000
     21      11.0949      0.00000
     22      12.0991      0.00000
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     24      13.6403      0.00000
     25      14.2868      0.00000
     26      14.9938      0.00000
     27      15.2432      0.00000
     28      15.4908      0.00000

 k-point    37 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -14.0007      2.00000
      2     -14.0007      2.00000
      3     -11.5252      2.00000
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     11      -1.0092      2.00000
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     13       0.0810      2.00000
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     15       1.2902      2.00000
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     17       3.9145      2.00000
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     21      11.6117      0.00000
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     23      13.0843      0.00000
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     25      14.5180      0.00000
     26      14.5180      0.00000
     27      15.3303      0.00000
     28      15.3303      0.00000

 k-point    38 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1     -14.1365      2.00000
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      3     -12.0771      2.00000
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     10      -1.7406      2.00000
     11      -1.4735      2.00000
     12      -0.8210      2.00000
     13       0.0636      2.00000
     14       0.3384      2.00000
     15       1.2112      2.00000
     16       1.5193      2.00000
     17       3.7304      2.00000
     18       4.0581      2.00000
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     20       5.4713      2.00000
     21      11.5057      0.00000
     22      12.0849      0.00000
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     24      13.4993      0.00000
     25      14.1148      0.00000
     26      14.7922      0.00000
     27      14.9850      0.00000
     28      15.3276      0.00000

 k-point    39 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1     -13.7419      2.00000
      2     -13.7419      2.00000
      3     -11.8941      2.00000
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     10      -2.2153      2.00000
     11      -1.0896      2.00000
     12      -1.0896      2.00000
     13       0.4401      2.00000
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     15       1.3015      2.00000
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     17       3.9505      2.00000
     18       3.9505      2.00000
     19       5.2605      2.00000
     20       5.2605      2.00000
     21      11.8686      0.00000
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     23      13.0253      0.00000
     24      13.0253      0.00000
     25      14.4145      0.00000
     26      14.4145      0.00000
     27      15.0201      0.00000
     28      15.0201      0.00000

 k-point    40 :       0.3750    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.7419      2.00000
      2     -13.7419      2.00000
      3     -11.8941      2.00000
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      5      -7.4112      2.00000
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      9      -2.2005      2.00000
     10      -2.2005      2.00000
     11      -1.1359      2.00000
     12      -1.1359      2.00000
     13       0.5063      2.00000
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     15       1.2701      2.00000
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     17       3.9357      2.00000
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     21      11.8589      0.00000
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     25      14.3393      0.00000
     26      14.3393      0.00000
     27      15.0562      0.00000
     28      15.0562      0.00000

 k-point    41 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -13.5990      2.00000
      2     -13.5990      2.00000
      3     -12.0851      2.00000
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      5      -7.3353      2.00000
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     11      -1.5804      2.00000
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     13       0.8888      2.00000
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     15       1.1201      2.00000
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     17       3.9704      2.00000
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     19       5.2015      2.00000
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     21      11.9651      0.00000
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     23      13.0748      0.00000
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     25      14.4737      0.00000
     26      14.4737      0.00000
     27      14.7151      0.00000
     28      14.7151      0.00000

 k-point    42 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -13.8017      2.00000
      2     -13.3158      2.00000
      3     -12.3047      2.00000
      4     -11.8427      2.00000
      5      -7.6525      2.00000
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     10      -1.1455      2.00000
     11      -0.9946      2.00000
     12      -0.4384      2.00000
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     14       0.5403      2.00000
     15       1.0200      2.00000
     16       1.4599      2.00000
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     18       4.0972      2.00000
     19       5.0542      2.00000
     20       5.2355      2.00000
     21      11.8706      0.00000
     22      12.0712      0.00000
     23      12.5244      0.00000
     24      13.3624      0.00000
     25      14.0448      0.00000
     26      14.7634      0.00000
     27      15.0180      0.00000
     28      15.4973      0.00000

 k-point    43 :       0.5000    0.3750    0.3750
  band No.  band energies     occupation 
      1     -13.4459      2.00000
      2     -13.4459      2.00000
      3     -12.2109      2.00000
      4     -12.2109      2.00000
      5      -7.3932      2.00000
      6      -7.3932      2.00000
      7      -6.0137      2.00000
      8      -6.0137      2.00000
      9      -1.4801      2.00000
     10      -1.4801      2.00000
     11      -0.6054      2.00000
     12      -0.6054      2.00000
     13       0.3734      2.00000
     14       0.3734      2.00000
     15       1.1699      2.00000
     16       1.1699      2.00000
     17       4.0612      2.00000
     18       4.0612      2.00000
     19       5.0292      2.00000
     20       5.0292      2.00000
     21      12.0427      0.00000
     22      12.0427      0.00000
     23      12.8804      0.00000
     24      12.8804      0.00000
     25      14.4473      0.00000
     26      14.4473      0.00000
     27      15.1981      0.00000
     28      15.1981      0.00000

 k-point    44 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1     -13.2549      2.00000
      2     -13.2549      2.00000
      3     -12.4161      2.00000
      4     -12.4161      2.00000
      5      -7.2970      2.00000
      6      -7.2970      2.00000
      7      -6.3486      2.00000
      8      -6.3486      2.00000
      9      -0.9371      2.00000
     10      -0.9371      2.00000
     11      -0.7829      2.00000
     12      -0.7829      2.00000
     13       0.6079      2.00000
     14       0.6079      2.00000
     15       0.9612      2.00000
     16       0.9612      2.00000
     17       4.1628      2.00000
     18       4.1628      2.00000
     19       4.8678      2.00000
     20       4.8678      2.00000
     21      12.1484      0.00000
     22      12.1484      0.00000
     23      12.7999      0.00000
     24      12.7999      0.00000
     25      14.6878      0.00000
     26      14.6878      0.00000
     27      15.0029      0.00000
     28      15.0029      0.00000

 k-point    45 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -12.8356      2.00000
      2     -12.8356      2.00000
      3     -12.8356      2.00000
      4     -12.8356      2.00000
      5      -6.9535      2.00000
      6      -6.9535      2.00000
      7      -6.9535      2.00000
      8      -6.9535      2.00000
      9      -0.5042      2.00000
     10      -0.5042      2.00000
     11      -0.5042      2.00000
     12      -0.5042      2.00000
     13       0.6298      2.00000
     14       0.6298      2.00000
     15       0.6298      2.00000
     16       0.6298      2.00000
     17       4.4822      2.00000
     18       4.4822      2.00000
     19       4.4822      2.00000
     20       4.4822      2.00000
     21      12.4586      0.00000
     22      12.4586      0.00000
     23      12.4586      0.00000
     24      12.4586      0.00000
     25      15.0775      0.00000
     26      15.0775      0.00000
     27      15.0776      0.00000
     28      15.0779      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
  9.725  12.922   0.003   0.003   0.003  -0.008  -0.008  -0.008
 12.922  17.168   0.004   0.004   0.004  -0.011  -0.011  -0.011
  0.003   0.004  -3.933   0.003   0.003   7.708  -0.006  -0.006
  0.003   0.004   0.003  -3.933   0.003  -0.006   7.708  -0.006
  0.003   0.004   0.003   0.003  -3.933  -0.006  -0.006   7.708
 -0.008  -0.011   7.708  -0.006  -0.006 -17.217   0.013   0.013
 -0.008  -0.011  -0.006   7.708  -0.006   0.013 -17.217   0.013
 -0.008  -0.011  -0.006  -0.006   7.708   0.013   0.013 -17.217
 total augmentation occupancy for first ion, spin component:           1
  7.219  -3.187  -0.049  -0.049  -0.049   0.003   0.003   0.003
 -3.187   1.502  -0.018  -0.018  -0.018  -0.005  -0.005  -0.005
 -0.049  -0.018   1.520   0.085   0.085   0.132  -0.005  -0.005
 -0.049  -0.018   0.085   1.520   0.085  -0.005   0.132  -0.005
 -0.049  -0.018   0.085   0.085   1.520  -0.005  -0.005   0.132
  0.003  -0.005   0.132  -0.005  -0.005   0.013  -0.002  -0.002
  0.003  -0.005  -0.005   0.132  -0.005  -0.002   0.013  -0.002
  0.003  -0.005  -0.005  -0.005   0.132  -0.002  -0.002   0.013


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


    CHARGE:  cpu time    0.0278: real time    0.0279
    FORLOC:  cpu time    0.0025: real time    0.0026
    FORNL :  cpu time    0.0395: real time    0.0398
    STRESS:  cpu time    0.1601: real time    0.1608
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0048
    MIXING:  cpu time    0.0011: real time    0.0011
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -1.56280

 E6    (eV) :    -1.1684
 E8    (eV) :    -0.3944
 % E8        : 25.24
    FORVDW:  cpu time    0.1593: real time    0.1612

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   109.06329   109.06329   109.06329
  Ewald    -512.24417  -512.24417  -512.24417    -0.00000    -0.00000    -0.00000
  Hartree   122.53674   122.53674   122.53674    -0.00000    -0.00000    -0.00000
  E(xc)    -160.16718  -160.16718  -160.16718     0.00000     0.00000     0.00000
  Local    -174.51775  -174.51775  -174.51775     0.00000     0.00000     0.00000
  n-local   -80.15918   -79.68163   -79.21585     0.11419     0.06571     0.05944
  augment     3.52828     3.52828     3.52828     0.00000     0.00000     0.00000
  Kinetic   695.65478   692.58723   685.92164    -1.08760    -0.69162    -0.66705
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -1.59736    -1.59736    -1.59736    -0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.69582    -1.69582    -1.69582     0.00000     0.00000     0.00000
  in kB     -41.59819   -41.59819   -41.59819     0.00000     0.00000     0.00000
  external pressure =      -41.60 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :       65.32
      direct lattice vectors                 reciprocal lattice vectors
     4.027221203  0.000000000  0.000000000     0.248310175  0.000000000  0.000000000
     0.000000000  4.027221203  0.000000000     0.000000000  0.248310175  0.000000000
     0.000000000  0.000000000  4.027221203     0.000000000  0.000000000  0.248310175

  length of vectors
     4.027221203  4.027221203  4.027221203     0.248310175  0.248310175  0.248310175


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.179E+02 0.179E+02 0.179E+02   -.206E+02 -.206E+02 -.206E+02   0.279E+01 0.279E+01 0.279E+01   0.875E-05 0.875E-05 0.875E-05
   -.179E+02 -.179E+02 0.179E+02   0.206E+02 0.206E+02 -.206E+02   -.279E+01 -.279E+01 0.279E+01   -.875E-05 -.875E-05 0.875E-05
   -.179E+02 0.179E+02 -.179E+02   0.206E+02 -.206E+02 0.206E+02   -.279E+01 0.279E+01 -.279E+01   -.875E-05 0.875E-05 -.875E-05
   0.179E+02 -.179E+02 -.179E+02   -.206E+02 0.206E+02 0.206E+02   0.279E+01 -.279E+01 -.279E+01   0.875E-05 -.875E-05 -.875E-05
   0.205E+02 0.205E+02 0.205E+02   -.239E+02 -.239E+02 -.239E+02   0.344E+01 0.344E+01 0.344E+01   -.442E-05 -.442E-05 -.442E-05
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.344E+01 -.344E+01 0.344E+01   0.442E-05 0.442E-05 -.442E-05
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.344E+01 0.344E+01 -.344E+01   0.442E-05 -.442E-05 0.442E-05
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.344E+01 -.344E+01 -.344E+01   -.442E-05 0.442E-05 0.442E-05
   0.175E+02 0.175E+02 0.175E+02   -.226E+02 -.226E+02 -.226E+02   0.518E+01 0.518E+01 0.518E+01   -.273E-05 -.273E-05 -.273E-05
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   0.273E-05 0.273E-05 -.273E-05
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   0.273E-05 -.273E-05 0.273E-05
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   -.273E-05 0.273E-05 0.273E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.218E-05 0.217E-05   0.355E-14 0.213E-13 -.213E-13   0.000E+00 -.888E-15 -.178E-14   0.688E-12 0.677E-12 0.735E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.074240      0.074240      0.074240
      1.71241      3.72603      2.31481        -0.074240     -0.074240      0.074240
      3.72603      2.31481      1.71241        -0.074240      0.074240     -0.074240
      2.31481      1.71241      3.72603         0.074240     -0.074240     -0.074240
      3.69594      3.69594      3.69594         0.080014      0.080014      0.080014
      2.34489      0.33128      1.68233        -0.080014     -0.080014      0.080014
      0.33128      1.68233      2.34489        -0.080014      0.080014     -0.080014
      1.68233      2.34489      0.33128         0.080014     -0.080014     -0.080014
      2.46397      2.46397      2.46397         0.048197      0.048197      0.048197
      3.57686      1.56325      0.45036        -0.048197     -0.048197      0.048197
      1.56325      0.45036      3.57686        -0.048197      0.048197     -0.048197
      0.45036      3.57686      1.56325         0.048197     -0.048197     -0.048197
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.62956297 eV

  energy  without entropy=      -82.62956297  energy(sigma->0) =      -82.62956297
  enthalpy is  TOTEN    =       -82.62952220 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0153: real time    0.0154


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


     LOOP+:  cpu time    7.9292: real time    7.9737
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    42279. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       3903. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       4616. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        8.787
                            User time (sec):        8.521
                          System time (sec):        0.267
                         Elapsed time (sec):        8.885
  
                   Maximum memory used (kb):       98572.
                   Average memory used (kb):           0.
  
                          Minor page faults:        21059
                          Major page faults:            0
                 Voluntary context switches:         1955
