 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.24  11:32:58
 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     76 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.090909  0.000000  0.000000      6.000000
  0.181818  0.000000  0.000000      6.000000
  0.272727  0.000000  0.000000      6.000000
  0.363636  0.000000  0.000000      6.000000
  0.454545  0.000000  0.000000      6.000000
  0.090909  0.090909  0.000000     12.000000
  0.181818  0.090909  0.000000     12.000000
  0.272727  0.090909  0.000000     12.000000
  0.363636  0.090909  0.000000     12.000000
  0.454545  0.090909  0.000000     12.000000
  0.090909  0.181818  0.000000     12.000000
  0.181818  0.181818  0.000000     12.000000
  0.272727  0.181818  0.000000     12.000000
  0.363636  0.181818  0.000000     12.000000
  0.454545  0.181818  0.000000     12.000000
  0.090909  0.272727  0.000000     12.000000
  0.181818  0.272727  0.000000     12.000000
  0.272727  0.272727  0.000000     12.000000
  0.363636  0.272727  0.000000     12.000000
  0.454545  0.272727  0.000000     12.000000
  0.090909  0.363636  0.000000     12.000000
  0.181818  0.363636  0.000000     12.000000
  0.272727  0.363636  0.000000     12.000000
  0.363636  0.363636  0.000000     12.000000
  0.454545  0.363636  0.000000     12.000000
  0.090909  0.454545  0.000000     12.000000
  0.181818  0.454545  0.000000     12.000000
  0.272727  0.454545  0.000000     12.000000
  0.363636  0.454545  0.000000     12.000000
  0.454545  0.454545  0.000000     12.000000
  0.090909  0.090909  0.090909      8.000000
  0.181818  0.090909  0.090909     24.000000
  0.272727  0.090909  0.090909     24.000000
  0.363636  0.090909  0.090909     24.000000
  0.454545  0.090909  0.090909     24.000000
  0.181818  0.181818  0.090909     24.000000
  0.272727  0.181818  0.090909     24.000000
  0.363636  0.181818  0.090909     24.000000
  0.454545  0.181818  0.090909     24.000000
  0.181818  0.272727  0.090909     24.000000
  0.272727  0.272727  0.090909     24.000000
  0.363636  0.272727  0.090909     24.000000
  0.454545  0.272727  0.090909     24.000000
  0.181818  0.363636  0.090909     24.000000
  0.272727  0.363636  0.090909     24.000000
  0.363636  0.363636  0.090909     24.000000
  0.454545  0.363636  0.090909     24.000000
  0.181818  0.454545  0.090909     24.000000
  0.272727  0.454545  0.090909     24.000000
  0.363636  0.454545  0.090909     24.000000
  0.454545  0.454545  0.090909     24.000000
  0.181818  0.181818  0.181818      8.000000
  0.272727  0.181818  0.181818     24.000000
  0.363636  0.181818  0.181818     24.000000
  0.454545  0.181818  0.181818     24.000000
  0.272727  0.272727  0.181818     24.000000
  0.363636  0.272727  0.181818     24.000000
  0.454545  0.272727  0.181818     24.000000
  0.272727  0.363636  0.181818     24.000000
  0.363636  0.363636  0.181818     24.000000
  0.454545  0.363636  0.181818     24.000000
  0.272727  0.454545  0.181818     24.000000
  0.363636  0.454545  0.181818     24.000000
  0.454545  0.454545  0.181818     24.000000
  0.272727  0.272727  0.272727      8.000000
  0.363636  0.272727  0.272727     24.000000
  0.454545  0.272727  0.272727     24.000000
  0.363636  0.363636  0.272727     24.000000
  0.454545  0.363636  0.272727     24.000000
  0.363636  0.454545  0.272727     24.000000
  0.454545  0.454545  0.272727     24.000000
  0.363636  0.363636  0.363636      8.000000
  0.454545  0.363636  0.363636     24.000000
  0.454545  0.454545  0.363636     24.000000
  0.454545  0.454545  0.454545      8.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.022574  0.000000  0.000000      6.000000
  0.045147  0.000000  0.000000      6.000000
  0.067721  0.000000  0.000000      6.000000
  0.090295  0.000000  0.000000      6.000000
  0.112868  0.000000  0.000000      6.000000
  0.022574  0.022574  0.000000     12.000000
  0.045147  0.022574  0.000000     12.000000
  0.067721  0.022574  0.000000     12.000000
  0.090295  0.022574  0.000000     12.000000
  0.112868  0.022574  0.000000     12.000000
  0.022574  0.045147  0.000000     12.000000
  0.045147  0.045147  0.000000     12.000000
  0.067721  0.045147  0.000000     12.000000
  0.090295  0.045147  0.000000     12.000000
  0.112868  0.045147  0.000000     12.000000
  0.022574  0.067721  0.000000     12.000000
  0.045147  0.067721  0.000000     12.000000
  0.067721  0.067721  0.000000     12.000000
  0.090295  0.067721  0.000000     12.000000
  0.112868  0.067721  0.000000     12.000000
  0.022574  0.090295  0.000000     12.000000
  0.045147  0.090295  0.000000     12.000000
  0.067721  0.090295  0.000000     12.000000
  0.090295  0.090295  0.000000     12.000000
  0.112868  0.090295  0.000000     12.000000
  0.022574  0.112868  0.000000     12.000000
  0.045147  0.112868  0.000000     12.000000
  0.067721  0.112868  0.000000     12.000000
  0.090295  0.112868  0.000000     12.000000
  0.112868  0.112868  0.000000     12.000000
  0.022574  0.022574  0.022574      8.000000
  0.045147  0.022574  0.022574     24.000000
  0.067721  0.022574  0.022574     24.000000
  0.090295  0.022574  0.022574     24.000000
  0.112868  0.022574  0.022574     24.000000
  0.045147  0.045147  0.022574     24.000000
  0.067721  0.045147  0.022574     24.000000
  0.090295  0.045147  0.022574     24.000000
  0.112868  0.045147  0.022574     24.000000
  0.045147  0.067721  0.022574     24.000000
  0.067721  0.067721  0.022574     24.000000
  0.090295  0.067721  0.022574     24.000000
  0.112868  0.067721  0.022574     24.000000
  0.045147  0.090295  0.022574     24.000000
  0.067721  0.090295  0.022574     24.000000
  0.090295  0.090295  0.022574     24.000000
  0.112868  0.090295  0.022574     24.000000
  0.045147  0.112868  0.022574     24.000000
  0.067721  0.112868  0.022574     24.000000
  0.090295  0.112868  0.022574     24.000000
  0.112868  0.112868  0.022574     24.000000
  0.045147  0.045147  0.045147      8.000000
  0.067721  0.045147  0.045147     24.000000
  0.090295  0.045147  0.045147     24.000000
  0.112868  0.045147  0.045147     24.000000
  0.067721  0.067721  0.045147     24.000000
  0.090295  0.067721  0.045147     24.000000
  0.112868  0.067721  0.045147     24.000000
  0.067721  0.090295  0.045147     24.000000
  0.090295  0.090295  0.045147     24.000000
  0.112868  0.090295  0.045147     24.000000
  0.067721  0.112868  0.045147     24.000000
  0.090295  0.112868  0.045147     24.000000
  0.112868  0.112868  0.045147     24.000000
  0.067721  0.067721  0.067721      8.000000
  0.090295  0.067721  0.067721     24.000000
  0.112868  0.067721  0.067721     24.000000
  0.090295  0.090295  0.067721     24.000000
  0.112868  0.090295  0.067721     24.000000
  0.090295  0.112868  0.067721     24.000000
  0.112868  0.112868  0.067721     24.000000
  0.090295  0.090295  0.090295      8.000000
  0.112868  0.090295  0.090295     24.000000
  0.112868  0.112868  0.090295     24.000000
  0.112868  0.112868  0.112868      8.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     76   k-points in BZ     NKDIM =     76   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       0.001
   0.02257365  0.00000000  0.00000000       0.005
   0.04514730  0.00000000  0.00000000       0.005
   0.06772096  0.00000000  0.00000000       0.005
   0.09029461  0.00000000  0.00000000       0.005
   0.11286826  0.00000000  0.00000000       0.005
   0.02257365  0.02257365  0.00000000       0.009
   0.04514730  0.02257365  0.00000000       0.009
   0.06772096  0.02257365  0.00000000       0.009
   0.09029461  0.02257365  0.00000000       0.009
   0.11286826  0.02257365  0.00000000       0.009
   0.02257365  0.04514730  0.00000000       0.009
   0.04514730  0.04514730  0.00000000       0.009
   0.06772096  0.04514730  0.00000000       0.009
   0.09029461  0.04514730  0.00000000       0.009
   0.11286826  0.04514730  0.00000000       0.009
   0.02257365  0.06772096  0.00000000       0.009
   0.04514730  0.06772096  0.00000000       0.009
   0.06772096  0.06772096  0.00000000       0.009
   0.09029461  0.06772096  0.00000000       0.009
   0.11286826  0.06772096  0.00000000       0.009
   0.02257365  0.09029461  0.00000000       0.009
   0.04514730  0.09029461  0.00000000       0.009
   0.06772096  0.09029461  0.00000000       0.009
   0.09029461  0.09029461  0.00000000       0.009
   0.11286826  0.09029461  0.00000000       0.009
   0.02257365  0.11286826  0.00000000       0.009
   0.04514730  0.11286826  0.00000000       0.009
   0.06772096  0.11286826  0.00000000       0.009
   0.09029461  0.11286826  0.00000000       0.009
   0.11286826  0.11286826  0.00000000       0.009
   0.02257365  0.02257365  0.02257365       0.006
   0.04514730  0.02257365  0.02257365       0.018
   0.06772096  0.02257365  0.02257365       0.018
   0.09029461  0.02257365  0.02257365       0.018
   0.11286826  0.02257365  0.02257365       0.018
   0.04514730  0.04514730  0.02257365       0.018
   0.06772096  0.04514730  0.02257365       0.018
   0.09029461  0.04514730  0.02257365       0.018
   0.11286826  0.04514730  0.02257365       0.018
   0.04514730  0.06772096  0.02257365       0.018
   0.06772096  0.06772096  0.02257365       0.018
   0.09029461  0.06772096  0.02257365       0.018
   0.11286826  0.06772096  0.02257365       0.018
   0.04514730  0.09029461  0.02257365       0.018
   0.06772096  0.09029461  0.02257365       0.018
   0.09029461  0.09029461  0.02257365       0.018
   0.11286826  0.09029461  0.02257365       0.018
   0.04514730  0.11286826  0.02257365       0.018
   0.06772096  0.11286826  0.02257365       0.018
   0.09029461  0.11286826  0.02257365       0.018
   0.11286826  0.11286826  0.02257365       0.018
   0.04514730  0.04514730  0.04514730       0.006
   0.06772096  0.04514730  0.04514730       0.018
   0.09029461  0.04514730  0.04514730       0.018
   0.11286826  0.04514730  0.04514730       0.018
   0.06772096  0.06772096  0.04514730       0.018
   0.09029461  0.06772096  0.04514730       0.018
   0.11286826  0.06772096  0.04514730       0.018
   0.06772096  0.09029461  0.04514730       0.018
   0.09029461  0.09029461  0.04514730       0.018
   0.11286826  0.09029461  0.04514730       0.018
   0.06772096  0.11286826  0.04514730       0.018
   0.09029461  0.11286826  0.04514730       0.018
   0.11286826  0.11286826  0.04514730       0.018
   0.06772096  0.06772096  0.06772096       0.006
   0.09029461  0.06772096  0.06772096       0.018
   0.11286826  0.06772096  0.06772096       0.018
   0.09029461  0.09029461  0.06772096       0.018
   0.11286826  0.09029461  0.06772096       0.018
   0.09029461  0.11286826  0.06772096       0.018
   0.11286826  0.11286826  0.06772096       0.018
   0.09029461  0.09029461  0.09029461       0.006
   0.11286826  0.09029461  0.09029461       0.018
   0.11286826  0.11286826  0.09029461       0.018
   0.11286826  0.11286826  0.11286826       0.006
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.001
   0.09090909  0.00000000  0.00000000       0.005
   0.18181818  0.00000000  0.00000000       0.005
   0.27272727  0.00000000  0.00000000       0.005
   0.36363636  0.00000000  0.00000000       0.005
   0.45454545  0.00000000  0.00000000       0.005
   0.09090909  0.09090909  0.00000000       0.009
   0.18181818  0.09090909  0.00000000       0.009
   0.27272727  0.09090909  0.00000000       0.009
   0.36363636  0.09090909  0.00000000       0.009
   0.45454545  0.09090909  0.00000000       0.009
   0.09090909  0.18181818  0.00000000       0.009
   0.18181818  0.18181818  0.00000000       0.009
   0.27272727  0.18181818  0.00000000       0.009
   0.36363636  0.18181818  0.00000000       0.009
   0.45454545  0.18181818  0.00000000       0.009
   0.09090909  0.27272727  0.00000000       0.009
   0.18181818  0.27272727  0.00000000       0.009
   0.27272727  0.27272727  0.00000000       0.009
   0.36363636  0.27272727  0.00000000       0.009
   0.45454545  0.27272727  0.00000000       0.009
   0.09090909  0.36363636  0.00000000       0.009
   0.18181818  0.36363636  0.00000000       0.009
   0.27272727  0.36363636  0.00000000       0.009
   0.36363636  0.36363636  0.00000000       0.009
   0.45454545  0.36363636  0.00000000       0.009
   0.09090909  0.45454545  0.00000000       0.009
   0.18181818  0.45454545  0.00000000       0.009
   0.27272727  0.45454545  0.00000000       0.009
   0.36363636  0.45454545  0.00000000       0.009
   0.45454545  0.45454545  0.00000000       0.009
   0.09090909  0.09090909  0.09090909       0.006
   0.18181818  0.09090909  0.09090909       0.018
   0.27272727  0.09090909  0.09090909       0.018
   0.36363636  0.09090909  0.09090909       0.018
   0.45454545  0.09090909  0.09090909       0.018
   0.18181818  0.18181818  0.09090909       0.018
   0.27272727  0.18181818  0.09090909       0.018
   0.36363636  0.18181818  0.09090909       0.018
   0.45454545  0.18181818  0.09090909       0.018
   0.18181818  0.27272727  0.09090909       0.018
   0.27272727  0.27272727  0.09090909       0.018
   0.36363636  0.27272727  0.09090909       0.018
   0.45454545  0.27272727  0.09090909       0.018
   0.18181818  0.36363636  0.09090909       0.018
   0.27272727  0.36363636  0.09090909       0.018
   0.36363636  0.36363636  0.09090909       0.018
   0.45454545  0.36363636  0.09090909       0.018
   0.18181818  0.45454545  0.09090909       0.018
   0.27272727  0.45454545  0.09090909       0.018
   0.36363636  0.45454545  0.09090909       0.018
   0.45454545  0.45454545  0.09090909       0.018
   0.18181818  0.18181818  0.18181818       0.006
   0.27272727  0.18181818  0.18181818       0.018
   0.36363636  0.18181818  0.18181818       0.018
   0.45454545  0.18181818  0.18181818       0.018
   0.27272727  0.27272727  0.18181818       0.018
   0.36363636  0.27272727  0.18181818       0.018
   0.45454545  0.27272727  0.18181818       0.018
   0.27272727  0.36363636  0.18181818       0.018
   0.36363636  0.36363636  0.18181818       0.018
   0.45454545  0.36363636  0.18181818       0.018
   0.27272727  0.45454545  0.18181818       0.018
   0.36363636  0.45454545  0.18181818       0.018
   0.45454545  0.45454545  0.18181818       0.018
   0.27272727  0.27272727  0.27272727       0.006
   0.36363636  0.27272727  0.27272727       0.018
   0.45454545  0.27272727  0.27272727       0.018
   0.36363636  0.36363636  0.27272727       0.018
   0.45454545  0.36363636  0.27272727       0.018
   0.36363636  0.45454545  0.27272727       0.018
   0.45454545  0.45454545  0.27272727       0.018
   0.36363636  0.36363636  0.36363636       0.006
   0.45454545  0.36363636  0.36363636       0.018
   0.45454545  0.45454545  0.36363636       0.018
   0.45454545  0.45454545  0.45454545       0.006
 
 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 :   0.0909 0.0000 0.0000  plane waves:    3355
 k-point  3 :   0.1818 0.0000 0.0000  plane waves:    3347
 k-point  4 :   0.2727 0.0000 0.0000  plane waves:    3379
 k-point  5 :   0.3636 0.0000 0.0000  plane waves:    3362
 k-point  6 :   0.4545 0.0000 0.0000  plane waves:    3378
 k-point  7 :   0.0909 0.0909 0.0000  plane waves:    3353
 k-point  8 :   0.1818 0.0909 0.0000  plane waves:    3350
 k-point  9 :   0.2727 0.0909 0.0000  plane waves:    3361
 k-point 10 :   0.3636 0.0909 0.0000  plane waves:    3363
 k-point 11 :   0.4545 0.0909 0.0000  plane waves:    3362
 k-point 12 :   0.0909 0.1818 0.0000  plane waves:    3350
 k-point 13 :   0.1818 0.1818 0.0000  plane waves:    3361
 k-point 14 :   0.2727 0.1818 0.0000  plane waves:    3358
 k-point 15 :   0.3636 0.1818 0.0000  plane waves:    3359
 k-point 16 :   0.4545 0.1818 0.0000  plane waves:    3361
 k-point 17 :   0.0909 0.2727 0.0000  plane waves:    3361
 k-point 18 :   0.1818 0.2727 0.0000  plane waves:    3358
 k-point 19 :   0.2727 0.2727 0.0000  plane waves:    3349
 k-point 20 :   0.3636 0.2727 0.0000  plane waves:    3353
 k-point 21 :   0.4545 0.2727 0.0000  plane waves:    3352
 k-point 22 :   0.0909 0.3636 0.0000  plane waves:    3363
 k-point 23 :   0.1818 0.3636 0.0000  plane waves:    3359
 k-point 24 :   0.2727 0.3636 0.0000  plane waves:    3353
 k-point 25 :   0.3636 0.3636 0.0000  plane waves:    3357
 k-point 26 :   0.4545 0.3636 0.0000  plane waves:    3367
 k-point 27 :   0.0909 0.4545 0.0000  plane waves:    3362
 k-point 28 :   0.1818 0.4545 0.0000  plane waves:    3361
 k-point 29 :   0.2727 0.4545 0.0000  plane waves:    3352
 k-point 30 :   0.3636 0.4545 0.0000  plane waves:    3367
 k-point 31 :   0.4545 0.4545 0.0000  plane waves:    3350
 k-point 32 :   0.0909 0.0909 0.0909  plane waves:    3332
 k-point 33 :   0.1818 0.0909 0.0909  plane waves:    3352
 k-point 34 :   0.2727 0.0909 0.0909  plane waves:    3358
 k-point 35 :   0.3636 0.0909 0.0909  plane waves:    3366
 k-point 36 :   0.4545 0.0909 0.0909  plane waves:    3372
 k-point 37 :   0.1818 0.1818 0.0909  plane waves:    3362
 k-point 38 :   0.2727 0.1818 0.0909  plane waves:    3348
 k-point 39 :   0.3636 0.1818 0.0909  plane waves:    3355
 k-point 40 :   0.4545 0.1818 0.0909  plane waves:    3371
 k-point 41 :   0.1818 0.2727 0.0909  plane waves:    3348
 k-point 42 :   0.2727 0.2727 0.0909  plane waves:    3356
 k-point 43 :   0.3636 0.2727 0.0909  plane waves:    3357
 k-point 44 :   0.4545 0.2727 0.0909  plane waves:    3366
 k-point 45 :   0.1818 0.3636 0.0909  plane waves:    3355
 k-point 46 :   0.2727 0.3636 0.0909  plane waves:    3357
 k-point 47 :   0.3636 0.3636 0.0909  plane waves:    3357
 k-point 48 :   0.4545 0.3636 0.0909  plane waves:    3357
 k-point 49 :   0.1818 0.4545 0.0909  plane waves:    3371
 k-point 50 :   0.2727 0.4545 0.0909  plane waves:    3366
 k-point 51 :   0.3636 0.4545 0.0909  plane waves:    3357
 k-point 52 :   0.4545 0.4545 0.0909  plane waves:    3353
 k-point 53 :   0.1818 0.1818 0.1818  plane waves:    3356
 k-point 54 :   0.2727 0.1818 0.1818  plane waves:    3358
 k-point 55 :   0.3636 0.1818 0.1818  plane waves:    3368
 k-point 56 :   0.4545 0.1818 0.1818  plane waves:    3356
 k-point 57 :   0.2727 0.2727 0.1818  plane waves:    3351
 k-point 58 :   0.3636 0.2727 0.1818  plane waves:    3356
 k-point 59 :   0.4545 0.2727 0.1818  plane waves:    3363
 k-point 60 :   0.2727 0.3636 0.1818  plane waves:    3356
 k-point 61 :   0.3636 0.3636 0.1818  plane waves:    3349
 k-point 62 :   0.4545 0.3636 0.1818  plane waves:    3347
 k-point 63 :   0.2727 0.4545 0.1818  plane waves:    3363
 k-point 64 :   0.3636 0.4545 0.1818  plane waves:    3347
 k-point 65 :   0.4545 0.4545 0.1818  plane waves:    3346
 k-point 66 :   0.2727 0.2727 0.2727  plane waves:    3359
 k-point 67 :   0.3636 0.2727 0.2727  plane waves:    3342
 k-point 68 :   0.4545 0.2727 0.2727  plane waves:    3348
 k-point 69 :   0.3636 0.3636 0.2727  plane waves:    3352
 k-point 70 :   0.4545 0.3636 0.2727  plane waves:    3349
 k-point 71 :   0.3636 0.4545 0.2727  plane waves:    3349
 k-point 72 :   0.4545 0.4545 0.2727  plane waves:    3348
 k-point 73 :   0.3636 0.3636 0.3636  plane waves:    3340
 k-point 74 :   0.4545 0.3636 0.3636  plane waves:    3357
 k-point 75 :   0.4545 0.4545 0.3636  plane waves:    3346
 k-point 76 :   0.4545 0.4545 0.4545  plane waves:    3364

 maximum and minimum number of plane-waves per node :       450      404

 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    47709. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6357. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       7592. 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    0.0018: real time    0.0018


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


    POTLOK:  cpu time    0.0157: real time    0.0225
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    0.7160: real time    0.7231
       DOS:  cpu time    0.0013: real time    0.0013
    --------------------------------------------
      LOOP:  cpu time    0.7340: real time    0.7480

 eigenvalue-minimisations  :  4256
 total energy-change (2. order) : 0.2134421E+03  (-0.2765280E+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 =        -0.00002350
  eigenvalues    EBANDS =       115.51743077
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       213.44210770 eV

  energy without entropy =      213.44213120  energy(sigma->0) =      213.44211945


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




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


     EDDAV:  cpu time    0.6762: real time    0.6779
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    0.6767: real time    0.6785

 eigenvalue-minimisations  :  5292
 total energy-change (2. order) :-0.2824520E+03  (-0.2731648E+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 =      -166.93461915
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -69.00991871 eV

  energy without entropy =      -69.00991871  energy(sigma->0) =      -69.00991871


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




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


     EDDAV:  cpu time    0.7345: real time    0.7370
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.7349: real time    0.7374

 eigenvalue-minimisations  :  5888
 total energy-change (2. order) :-0.1530419E+02  (-0.1521704E+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 =      -182.23880833
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.31410790 eV

  energy without entropy =      -84.31410790  energy(sigma->0) =      -84.31410790


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




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


     EDDAV:  cpu time    0.7032: real time    0.7054
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.7037: real time    0.7059

 eigenvalue-minimisations  :  5736
 total energy-change (2. order) :-0.1867110E+00  (-0.1862210E+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 =      -182.42551936
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50081893 eV

  energy without entropy =      -84.50081893  energy(sigma->0) =      -84.50081893


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




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


     EDDAV:  cpu time    0.7147: real time    0.7166
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0425: real time    0.0431
    MIXING:  cpu time    0.0016: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    0.7592: real time    0.7622

 eigenvalue-minimisations  :  5728
 total energy-change (2. order) :-0.4042365E-02  (-0.4038687E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.5831124 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 =      -182.42956173
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -84.50486130 eV

  energy without entropy =      -84.50486130  energy(sigma->0) =      -84.50486130


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




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


    POTLOK:  cpu time    0.0142: real time    0.0144
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6754: real time    0.6770
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.0409: real time    0.0410
    MIXING:  cpu time    0.0012: real time    0.0016
    --------------------------------------------
      LOOP:  cpu time    0.7336: real time    0.7360

 eigenvalue-minimisations  :  5432
 total energy-change (2. order) : 0.2855667E+01  (-0.5042013E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4625784 magnetization 

 Broyden mixing:
  rms(total) = 0.74603E+00    rms(broyden)= 0.74603E+00
  rms(prec ) = 0.12558E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6753
  1.6753

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -342.14791298
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       148.77352814
  PAW double counting   =      1970.81774389    -1978.69316618
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -149.48536072
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.64919392 eV

  energy without entropy =      -81.64919392  energy(sigma->0) =      -81.64919392


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.7085: real time    0.7105
       DOS:  cpu time    0.0005: real time    0.0004
    CHARGE:  cpu time    0.0430: real time    0.0431
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7681: real time    0.7705

 eigenvalue-minimisations  :  5724
 total energy-change (2. order) : 0.5520187E+00  (-0.1034639E+00)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301922 magnetization 

 Broyden mixing:
  rms(total) = 0.32831E+00    rms(broyden)= 0.32831E+00
  rms(prec ) = 0.47123E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8844
  1.2333  2.5356

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -361.23391405
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.40094930
  PAW double counting   =      2816.78889744    -2825.22802443
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.91105742
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.09717523 eV

  energy without entropy =      -81.09717523  energy(sigma->0) =      -81.09717523


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.6873: real time    0.6890
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7447: real time    0.7467

 eigenvalue-minimisations  :  5560
 total energy-change (2. order) : 0.2932360E-01  (-0.1634663E-01)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4312039 magnetization 

 Broyden mixing:
  rms(total) = 0.70110E-01    rms(broyden)= 0.70110E-01
  rms(prec ) = 0.10960E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6760
  2.4012  1.2771  1.3497

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61008566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.04717657
  PAW double counting   =      3429.73820240    -3438.41889121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.91022764
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06785163 eV

  energy without entropy =      -81.06785163  energy(sigma->0) =      -81.06785163


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




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


    POTLOK:  cpu time    0.0137: real time    0.0139
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.6570: real time    0.6586
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0421: real time    0.0422
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7156: real time    0.7176

 eigenvalue-minimisations  :  5172
 total energy-change (2. order) : 0.1380058E-02  (-0.2835646E-02)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4288912 magnetization 

 Broyden mixing:
  rms(total) = 0.24511E-01    rms(broyden)= 0.24510E-01
  rms(prec ) = 0.37959E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6277
  2.5378  1.0950  1.0950  1.7831

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.23974688
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.02367675
  PAW double counting   =      3473.74433579    -3482.40113543
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.27957573
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06647157 eV

  energy without entropy =      -81.06647157  energy(sigma->0) =      -81.06647157


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




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


    POTLOK:  cpu time    0.0143: real time    0.0146
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6890: real time    0.6911
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0407: real time    0.0408
    MIXING:  cpu time    0.0009: real time    0.0009
    --------------------------------------------
      LOOP:  cpu time    0.7470: real time    0.7495

 eigenvalue-minimisations  :  5460
 total energy-change (2. order) :-0.2740454E-03  (-0.1519207E-03)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296052 magnetization 

 Broyden mixing:
  rms(total) = 0.60830E-02    rms(broyden)= 0.60830E-02
  rms(prec ) = 0.10192E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5773
  2.4574  1.0317  1.7455  1.3260  1.3260

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.49978020
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05458213
  PAW double counting   =      3522.71950257    -3531.38219660
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.04482744
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06674561 eV

  energy without entropy =      -81.06674561  energy(sigma->0) =      -81.06674561


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




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


    POTLOK:  cpu time    0.0134: real time    0.0137
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.6353: real time    0.6369
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0408: real time    0.0409
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.6926: real time    0.6946

 eigenvalue-minimisations  :  5084
 total energy-change (2. order) :-0.1012241E-03  (-0.5097138E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4301116 magnetization 

 Broyden mixing:
  rms(total) = 0.39679E-02    rms(broyden)= 0.39679E-02
  rms(prec ) = 0.78737E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6629
  2.6418  2.3595  1.8434  1.0601  1.0362  1.0362

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.52053939
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05315608
  PAW double counting   =      3517.20117778    -3525.85984445
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -125.02677078
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06684684 eV

  energy without entropy =      -81.06684684  energy(sigma->0) =      -81.06684684


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.6919: real time    0.6938
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0414: real time    0.0415
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7499: real time    0.7522

 eigenvalue-minimisations  :  5596
 total energy-change (2. order) :-0.1312660E-05  (-0.1185238E-04)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4296494 magnetization 

 Broyden mixing:
  rms(total) = 0.13287E-02    rms(broyden)= 0.13287E-02
  rms(prec ) = 0.17321E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6272
  2.6978  2.3030  1.7590  1.5122  1.1040  1.1040  0.9102

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.62123001
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.06029386
  PAW double counting   =      3517.17077879    -3525.82846044
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.93420428
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06684815 eV

  energy without entropy =      -81.06684815  energy(sigma->0) =      -81.06684815


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




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


    POTLOK:  cpu time    0.0135: real time    0.0137
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.6665: real time    0.6682
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7245: real time    0.7265

 eigenvalue-minimisations  :  5356
 total energy-change (2. order) :-0.4087716E-05  (-0.1550529E-05)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297121 magnetization 

 Broyden mixing:
  rms(total) = 0.38719E-03    rms(broyden)= 0.38718E-03
  rms(prec ) = 0.62595E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6608
  2.9437  2.5090  1.8142  1.8142  1.1910  0.9460  1.0340  1.0340

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61066533
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05964405
  PAW double counting   =      3515.95964251    -3524.61596946
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94547793
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685224 eV

  energy without entropy =      -81.06685224  energy(sigma->0) =      -81.06685224


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.7128: real time    0.7145
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0415: real time    0.0416
    MIXING:  cpu time    0.0010: real time    0.0010
    --------------------------------------------
      LOOP:  cpu time    0.7710: real time    0.7731

 eigenvalue-minimisations  :  5808
 total energy-change (2. order) :-0.3557734E-06  (-0.5133012E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297120 magnetization 

 Broyden mixing:
  rms(total) = 0.34342E-03    rms(broyden)= 0.34342E-03
  rms(prec ) = 0.61144E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6759
  2.9428  2.5910  1.8909  1.8909  1.6117  1.0947  1.0947  0.9894  0.9768

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61080668
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05962143
  PAW double counting   =      3515.40925384    -3524.06545950
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94543561
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685259 eV

  energy without entropy =      -81.06685259  energy(sigma->0) =      -81.06685259


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




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


    POTLOK:  cpu time    0.0136: real time    0.0139
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.6559: real time    0.6661
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0413: real time    0.0414
    MIXING:  cpu time    0.0011: real time    0.0011
    --------------------------------------------
      LOOP:  cpu time    0.7139: real time    0.7245

 eigenvalue-minimisations  :  5384
 total energy-change (2. order) : 0.2369634E-06  (-0.7529999E-07)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297412 magnetization 

 Broyden mixing:
  rms(total) = 0.64587E-04    rms(broyden)= 0.64586E-04
  rms(prec ) = 0.91922E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6579
  2.9499  2.5455  2.5455  1.8983  1.5538  1.0776  1.0776  1.0234  1.0234  0.8838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60979799
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05951867
  PAW double counting   =      3515.33689555    -3523.99329818
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94614434
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685236 eV

  energy without entropy =      -81.06685236  energy(sigma->0) =      -81.06685236


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




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


    POTLOK:  cpu time    0.0135: real time    0.0138
    SETDIJ:  cpu time    0.0015: real time    0.0016
     EDDAV:  cpu time    0.6386: real time    0.6402
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0420: real time    0.0421
    MIXING:  cpu time    0.0015: real time    0.0015
    --------------------------------------------
      LOOP:  cpu time    0.6976: real time    0.6996

 eigenvalue-minimisations  :  5048
 total energy-change (2. order) : 0.5673087E-07  (-0.5166690E-08)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297390 magnetization 

 Broyden mixing:
  rms(total) = 0.59674E-04    rms(broyden)= 0.59674E-04
  rms(prec ) = 0.83174E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6210
  2.9738  2.5129  2.5129  1.6840  1.6840  1.1781  1.1781  1.0911  1.0911  1.0180
  0.9065

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.60993979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05954907
  PAW double counting   =      3515.41625549    -3524.07271510
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94597589
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685230 eV

  energy without entropy =      -81.06685230  energy(sigma->0) =      -81.06685230


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




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


    POTLOK:  cpu time    0.0141: real time    0.0143
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.4407: real time    0.4424
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.0438: real time    0.0439
    MIXING:  cpu time    0.0030: real time    0.0030
    --------------------------------------------
      LOOP:  cpu time    0.5031: real time    0.5051

 eigenvalue-minimisations  :  2900
 total energy-change (2. order) :-0.2515435E-07  (-0.3598500E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297358 magnetization 

 Broyden mixing:
  rms(total) = 0.17479E-04    rms(broyden)= 0.17479E-04
  rms(prec ) = 0.28496E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6759
  2.9779  2.5420  2.5420  2.3138  1.8965  1.5736  1.0988  1.0988  1.1003  1.1003
  0.9051  0.9612

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61038652
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05958091
  PAW double counting   =      3515.39997286    -3524.05641082
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94558269
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685232 eV

  energy without entropy =      -81.06685232  energy(sigma->0) =      -81.06685232


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




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


    POTLOK:  cpu time    0.0136: real time    0.0138
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    0.4370: real time    0.4384
       DOS:  cpu time    0.0005: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    0.4574: real time    0.4590

 eigenvalue-minimisations  :  2860
 total energy-change (2. order) :-0.8919642E-08  (-0.4424683E-09)
 number of electron      39.9999999 magnetization 
 augmentation part        1.4297358 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       109.06329349
  Ewald energy   TEWEN  =     -1536.73055211
  -Hartree energ DENC   =      -367.61037454
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       151.05957903
  PAW double counting   =      3515.40763812    -3524.06405907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -124.94560980
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -81.06685233 eV

  energy without entropy =      -81.06685233  energy(sigma->0) =      -81.06685233


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




 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 :   6.4427     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 :       0.0909    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.8642      2.00000
      2     -12.0714      2.00000
      3     -11.4980      2.00000
      4     -11.0590      2.00000
      5      -6.6685      2.00000
      6      -6.1340      2.00000
      7      -5.4112      2.00000
      8      -4.0275      2.00000
      9      -3.6679      2.00000
     10      -3.1807      2.00000
     11      -2.1577      2.00000
     12      -2.0306      2.00000
     13      -0.2936      2.00000
     14       0.9104      2.00000
     15       1.0407      2.00000
     16       1.0789      2.00000
     17       3.6065      2.00000
     18       3.8098      2.00000
     19       3.8440      2.00000
     20       6.3186      2.00000
     21      10.4514      0.00000
     22      11.1244      0.00000
     23      11.7534      0.00000
     24      12.8345      0.00000
     25      13.8729      0.00000
     26      13.9566      0.00000
     27      14.0083      0.00000
     28      14.8940      0.00000

 k-point     3 :       0.1818    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.7203      2.00000
      2     -12.6316      2.00000
      3     -11.3685      2.00000
      4     -10.6412      2.00000
      5      -7.2524      2.00000
      6      -6.4024      2.00000
      7      -4.9221      2.00000
      8      -4.1098      2.00000
      9      -3.6692      2.00000
     10      -2.6501      2.00000
     11      -2.3123      2.00000
     12      -1.8376      2.00000
     13      -0.4548      2.00000
     14       0.7103      2.00000
     15       1.0448      2.00000
     16       1.1679      2.00000
     17       3.4552      2.00000
     18       3.9683      2.00000
     19       3.9806      2.00000
     20       6.1806      2.00000
     21      10.0963      0.00000
     22      11.4491      0.00000
     23      12.5497      0.00000
     24      12.6052      0.00000
     25      14.1432      0.00000
     26      14.3942      0.00000
     27      14.4856      0.00000
     28      14.8095      0.00000

 k-point     4 :       0.2727    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.4839      2.00000
      2     -13.2025      2.00000
      3     -11.1603      2.00000
      4     -10.3280      2.00000
      5      -7.7189      2.00000
      6      -6.7810      2.00000
      7      -4.7293      2.00000
      8      -3.7815      2.00000
      9      -3.7174      2.00000
     10      -2.5196      2.00000
     11      -2.1605      2.00000
     12      -1.5967      2.00000
     13      -0.5463      2.00000
     14       0.4260      2.00000
     15       0.9797      2.00000
     16       1.2322      2.00000
     17       3.3635      2.00000
     18       4.1238      2.00000
     19       4.1730      2.00000
     20       5.9683      2.00000
     21       9.9820      0.00000
     22      11.9861      0.00000
     23      12.1401      0.00000
     24      13.4954      0.00000
     25      14.4838      0.00000
     26      14.6222      0.00000
     27      14.9990      0.00000
     28      15.1348      0.00000

 k-point     5 :       0.3636    0.0000    0.0000
  band No.  band energies     occupation 
      1     -15.1601      2.00000
      2     -13.7611      2.00000
      3     -10.8882      2.00000
      4     -10.2008      2.00000
      5      -7.9590      2.00000
      6      -7.2035      2.00000
      7      -4.6017      2.00000
      8      -3.8773      2.00000
      9      -3.3361      2.00000
     10      -2.6815      2.00000
     11      -1.7701      2.00000
     12      -1.3972      2.00000
     13      -0.5487      2.00000
     14       0.1059      2.00000
     15       0.9226      2.00000
     16       1.1994      2.00000
     17       3.4236      2.00000
     18       4.1041      2.00000
     19       4.4948      2.00000
     20       5.6947      2.00000
     21      10.1159      0.00000
     22      11.5843      0.00000
     23      12.7229      0.00000
     24      14.2715      0.00000
     25      14.5271      0.00000
     26      14.6762      0.00000
     27      15.5823      0.00000
     28      15.7673      0.00000

 k-point     6 :       0.4545    0.0000    0.0000
  band No.  band energies     occupation 
      1     -14.7569      2.00000
      2     -14.2856      2.00000
      3     -10.5836      2.00000
      4     -10.3143      2.00000
      5      -7.8960      2.00000
      6      -7.6035      2.00000
      7      -4.3992      2.00000
      8      -4.1347      2.00000
      9      -2.9952      2.00000
     10      -2.8017      2.00000
     11      -1.4966      2.00000
     12      -1.3537      2.00000
     13      -0.4365      2.00000
     14      -0.1992      2.00000
     15       0.9565      2.00000
     16       1.0770      2.00000
     17       3.6374      2.00000
     18       3.9074      2.00000
     19       4.9115      2.00000
     20       5.3392      2.00000
     21      10.4729      0.00000
     22      10.9931      0.00000
     23      13.5610      0.00000
     24      14.3344      0.00000
     25      14.5766      0.00000
     26      14.6421      0.00000
     27      15.9053      0.00000
     28      16.0677      0.00000

 k-point     7 :       0.0909    0.0909    0.0000
  band No.  band energies     occupation 
      1     -15.8161      2.00000
      2     -12.2408      2.00000
      3     -11.5623      2.00000
      4     -10.8335      2.00000
      5      -6.9729      2.00000
      6      -6.1194      2.00000
      7      -5.2223      2.00000
      8      -4.1741      2.00000
      9      -3.5832      2.00000
     10      -3.0003      2.00000
     11      -2.1340      2.00000
     12      -2.0216      2.00000
     13      -0.3767      2.00000
     14       0.8801      2.00000
     15       0.9481      2.00000
     16       1.1896      2.00000
     17       3.5738      2.00000
     18       3.7990      2.00000
     19       3.9370      2.00000
     20       6.2798      2.00000
     21      10.3092      0.00000
     22      11.1718      0.00000
     23      12.1245      0.00000
     24      12.7927      0.00000
     25      13.7683      0.00000
     26      14.0202      0.00000
     27      14.3974      0.00000
     28      14.8827      0.00000

 k-point     8 :       0.1818    0.0909    0.0000
  band No.  band energies     occupation 
      1     -15.6730      2.00000
      2     -12.6747      2.00000
      3     -11.4941      2.00000
      4     -10.4994      2.00000
      5      -7.4546      2.00000
      6      -6.3258      2.00000
      7      -4.8722      2.00000
      8      -4.2239      2.00000
      9      -3.5496      2.00000
     10      -2.6149      2.00000
     11      -2.2111      2.00000
     12      -1.8588      2.00000
     13      -0.5049      2.00000
     14       0.6932      2.00000
     15       0.8609      2.00000
     16       1.3506      2.00000
     17       3.4750      2.00000
     18       3.8437      2.00000
     19       4.1450      2.00000
     20       6.1621      2.00000
     21      10.0964      0.00000
     22      11.4672      0.00000
     23      12.5756      0.00000
     24      12.8802      0.00000
     25      13.8534      0.00000
     26      14.3620      0.00000
     27      14.8369      0.00000
     28      14.9586      0.00000

 k-point     9 :       0.2727    0.0909    0.0000
  band No.  band energies     occupation 
      1     -15.4380      2.00000
      2     -13.2004      2.00000
      3     -11.3015      2.00000
      4     -10.2571      2.00000
      5      -7.8438      2.00000
      6      -6.6882      2.00000
      7      -4.7188      2.00000
      8      -3.9044      2.00000
      9      -3.6087      2.00000
     10      -2.5315      2.00000
     11      -2.0358      2.00000
     12      -1.6280      2.00000
     13      -0.5611      2.00000
     14       0.3985      2.00000
     15       0.7901      2.00000
     16       1.4456      2.00000
     17       3.4064      2.00000
     18       3.9465      2.00000
     19       4.3796      2.00000
     20       5.9693      2.00000
     21      10.0371      0.00000
     22      11.9749      0.00000
     23      12.2275      0.00000
     24      13.6327      0.00000
     25      14.1398      0.00000
     26      14.7435      0.00000
     27      14.8543      0.00000
     28      15.6103      0.00000

 k-point    10 :       0.3636    0.0909    0.0000
  band No.  band energies     occupation 
      1     -15.1165      2.00000
      2     -13.7385      2.00000
      3     -11.0293      2.00000
      4     -10.2173      2.00000
      5      -7.9939      2.00000
      6      -7.1108      2.00000
      7      -4.5955      2.00000
      8      -3.8219      2.00000
      9      -3.4439      2.00000
     10      -2.6715      2.00000
     11      -1.6872      2.00000
     12      -1.4277      2.00000
     13      -0.5554      2.00000
     14       0.0651      2.00000
     15       0.8068      2.00000
     16       1.3835      2.00000
     17       3.4811      2.00000
     18       4.0232      2.00000
     19       4.6153      2.00000
     20       5.7044      2.00000
     21      10.1933      0.00000
     22      11.6625      0.00000
     23      12.6959      0.00000
     24      14.0506      0.00000
     25      14.4866      0.00000
     26      14.9173      0.00000
     27      15.2991      0.00000
     28      16.1667      0.00000

 k-point    11 :       0.4545    0.0909    0.0000
  band No.  band energies     occupation 
      1     -14.7171      2.00000
      2     -14.2521      2.00000
      3     -10.7114      2.00000
      4     -10.4051      2.00000
      5      -7.8553      2.00000
      6      -7.5248      2.00000
      7      -4.3854      2.00000
      8      -4.1047      2.00000
      9      -3.0758      2.00000
     10      -2.8270      2.00000
     11      -1.4456      2.00000
     12      -1.3511      2.00000
     13      -0.4650      2.00000
     14      -0.2442      2.00000
     15       0.9549      2.00000
     16       1.1833      2.00000
     17       3.6925      2.00000
     18       3.9221      2.00000
     19       4.9562      2.00000
     20       5.3560      2.00000
     21      10.5576      0.00000
     22      11.0781      0.00000
     23      13.4353      0.00000
     24      13.9593      0.00000
     25      14.7545      0.00000
     26      14.8923      0.00000
     27      15.8512      0.00000
     28      16.1368      0.00000

 k-point    12 :       0.0909    0.1818    0.0000
  band No.  band energies     occupation 
      1     -15.6730      2.00000
      2     -12.6747      2.00000
      3     -11.4940      2.00000
      4     -10.4994      2.00000
      5      -7.4543      2.00000
      6      -6.3286      2.00000
      7      -4.8570      2.00000
      8      -4.2484      2.00000
      9      -3.5314      2.00000
     10      -2.6117      2.00000
     11      -2.2335      2.00000
     12      -1.8473      2.00000
     13      -0.5102      2.00000
     14       0.6349      2.00000
     15       1.0113      2.00000
     16       1.2629      2.00000
     17       3.4381      2.00000
     18       3.9611      2.00000
     19       4.0664      2.00000
     20       6.1625      2.00000
     21      10.0914      0.00000
     22      11.4762      0.00000
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     25      13.9984      0.00000
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     27      14.8449      0.00000
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 k-point    13 :       0.1818    0.1818    0.0000
  band No.  band energies     occupation 
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     17       3.4019      2.00000
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     19       4.3094      2.00000
     20       6.0960      2.00000
     21      10.0946      0.00000
     22      11.6751      0.00000
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     25      13.7245      0.00000
     26      14.3876      0.00000
     27      14.8896      0.00000
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 k-point    14 :       0.2727    0.1818    0.0000
  band No.  band energies     occupation 
      1     -15.3018      2.00000
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     14       0.3298      2.00000
     15       0.6890      2.00000
     16       1.6455      2.00000
     17       3.4052      2.00000
     18       3.9467      2.00000
     19       4.5816      2.00000
     20       5.9568      2.00000
     21      10.1742      0.00000
     22      12.0586      0.00000
     23      12.4417      0.00000
     24      13.6158      0.00000
     25      14.0681      0.00000
     26      14.6793      0.00000
     27      14.8745      0.00000
     28      16.1937      0.00000

 k-point    15 :       0.3636    0.1818    0.0000
  band No.  band energies     occupation 
      1     -14.9879      2.00000
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     10      -2.6871      2.00000
     11      -1.6352      2.00000
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     13      -0.5314      2.00000
     14       0.0792      2.00000
     15       0.7575      2.00000
     16       1.6047      2.00000
     17       3.5407      2.00000
     18       4.0007      2.00000
     19       4.8125      2.00000
     20       5.7256      2.00000
     21      10.3981      0.00000
     22      11.8722      0.00000
     23      12.7241      0.00000
     24      13.6477      0.00000
     25      14.5794      0.00000
     26      14.8429      0.00000
     27      15.1494      0.00000
     28      16.2629      0.00000

 k-point    16 :       0.4545    0.1818    0.0000
  band No.  band energies     occupation 
      1     -14.6012      2.00000
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     10      -2.9270      2.00000
     11      -1.4622      2.00000
     12      -1.3865      2.00000
     13      -0.4314      2.00000
     14      -0.2140      2.00000
     15       1.0352      2.00000
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     17       3.7791      2.00000
     18       3.9681      2.00000
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     20       5.4071      2.00000
     21      10.7887      0.00000
     22      11.3130      0.00000
     23      13.2543      0.00000
     24      13.5694      0.00000
     25      14.8575      0.00000
     26      14.9037      0.00000
     27      15.7131      0.00000
     28      16.1224      0.00000

 k-point    17 :       0.0909    0.2727    0.0000
  band No.  band energies     occupation 
      1     -15.4380      2.00000
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     10      -2.5031      2.00000
     11      -2.1262      2.00000
     12      -1.5992      2.00000
     13      -0.5664      2.00000
     14       0.3558      2.00000
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     17       3.3559      2.00000
     18       4.1135      2.00000
     19       4.2675      2.00000
     20       5.9721      2.00000
     21      10.0249      0.00000
     22      12.0104      0.00000
     23      12.2016      0.00000
     24      13.6238      0.00000
     25      14.3997      0.00000
     26      14.4721      0.00000
     27      14.8892      0.00000
     28      15.5965      0.00000

 k-point    18 :       0.1818    0.2727    0.0000
  band No.  band energies     occupation 
      1     -15.3018      2.00000
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      3     -11.5554      2.00000
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     10      -2.5123      2.00000
     11      -2.0333      2.00000
     12      -1.6237      2.00000
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     14       0.2974      2.00000
     15       0.9157      2.00000
     16       1.4755      2.00000
     17       3.3442      2.00000
     18       4.0953      2.00000
     19       4.5012      2.00000
     20       5.9635      2.00000
     21      10.1507      0.00000
     22      12.1271      0.00000
     23      12.3729      0.00000
     24      13.8729      0.00000
     25      13.9710      0.00000
     26      14.5183      0.00000
     27      14.9453      0.00000
     28      16.1016      0.00000

 k-point    19 :       0.2727    0.2727    0.0000
  band No.  band energies     occupation 
      1     -15.0799      2.00000
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     10      -2.5670      2.00000
     11      -2.0029      2.00000
     12      -1.5797      2.00000
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     14       0.3912      2.00000
     15       0.7014      2.00000
     16       1.6907      2.00000
     17       3.3724      2.00000
     18       4.0888      2.00000
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     20       5.8956      2.00000
     21      10.3614      0.00000
     22      12.2981      0.00000
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     24      13.5355      0.00000
     25      14.1485      0.00000
     26      14.5204      0.00000
     27      14.9777      0.00000
     28      16.1813      0.00000

 k-point    20 :       0.3636    0.2727    0.0000
  band No.  band energies     occupation 
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     11      -1.9546      2.00000
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     14       0.3319      2.00000
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     17       3.5276      2.00000
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     21      10.6749      0.00000
     22      12.1472      0.00000
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     24      13.3482      0.00000
     25      14.3506      0.00000
     26      14.5756      0.00000
     27      15.0436      0.00000
     28      16.1304      0.00000

 k-point    21 :       0.4545    0.2727    0.0000
  band No.  band energies     occupation 
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     11      -1.7792      2.00000
     12      -1.5976      2.00000
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     14       0.1041      2.00000
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     18       4.0200      2.00000
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     21      11.1085      0.00000
     22      11.6414      0.00000
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     24      13.3388      0.00000
     25      14.5072      0.00000
     26      14.6506      0.00000
     27      15.3275      0.00000
     28      15.8663      0.00000

 k-point    22 :       0.0909    0.3636    0.0000
  band No.  band energies     occupation 
      1     -15.1165      2.00000
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     11      -1.8175      2.00000
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     14       0.1127      2.00000
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     17       3.4340      2.00000
     18       4.1134      2.00000
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     21      10.1757      0.00000
     22      11.6509      0.00000
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     24      14.1747      0.00000
     25      14.6000      0.00000
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     27      15.3368      0.00000
     28      16.0945      0.00000

 k-point    23 :       0.1818    0.3636    0.0000
  band No.  band energies     occupation 
      1     -14.9879      2.00000
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     11      -1.9262      2.00000
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     14       0.2204      2.00000
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     17       3.4525      2.00000
     18       4.1265      2.00000
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     21      10.3519      0.00000
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     24      14.0920      0.00000
     25      14.2967      0.00000
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     27      15.1504      0.00000
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 k-point    24 :       0.2727    0.3636    0.0000
  band No.  band energies     occupation 
      1     -14.7811      2.00000
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     12      -1.6218      2.00000
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     14       0.4746      2.00000
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     17       3.4800      2.00000
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     21      10.6344      0.00000
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     25      14.1124      0.00000
     26      14.4508      0.00000
     27      14.9384      0.00000
     28      15.8364      0.00000

 k-point    25 :       0.3636    0.3636    0.0000
  band No.  band energies     occupation 
      1     -14.5097      2.00000
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     10      -2.6617      2.00000
     11      -2.3955      2.00000
     12      -1.7501      2.00000
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     17       3.5824      2.00000
     18       4.1022      2.00000
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     21      11.0101      0.00000
     22      12.2594      0.00000
     23      13.2367      0.00000
     24      13.2702      0.00000
     25      14.0811      0.00000
     26      14.3644      0.00000
     27      14.7982      0.00000
     28      15.6501      0.00000

 k-point    26 :       0.4545    0.3636    0.0000
  band No.  band energies     occupation 
      1     -14.2004      2.00000
      2     -13.9034      2.00000
      3     -11.6969      2.00000
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     10      -2.9975      2.00000
     11      -2.2361      2.00000
     12      -1.9714      2.00000
     13       0.3742      2.00000
     14       0.5842      2.00000
     15       1.2163      2.00000
     16       1.5335      2.00000
     17       3.7955      2.00000
     18       4.0038      2.00000
     19       5.3373      2.00000
     20       5.5100      2.00000
     21      11.4673      0.00000
     22      11.9630      0.00000
     23      13.2278      0.00000
     24      13.3361      0.00000
     25      14.1263      0.00000
     26      14.2667      0.00000
     27      14.9335      0.00000
     28      15.2894      0.00000

 k-point    27 :       0.0909    0.4545    0.0000
  band No.  band energies     occupation 
      1     -14.7172      2.00000
      2     -14.2521      2.00000
      3     -10.7111      2.00000
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     10      -2.8148      2.00000
     11      -1.5854      2.00000
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     13      -0.3456      2.00000
     14      -0.1092      2.00000
     15       0.9835      2.00000
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     17       3.6616      2.00000
     18       3.9315      2.00000
     19       4.9610      2.00000
     20       5.3703      2.00000
     21      10.5390      0.00000
     22      11.0623      0.00000
     23      13.5757      0.00000
     24      14.2789      0.00000
     25      14.5042      0.00000
     26      14.6363      0.00000
     27      15.8195      0.00000
     28      16.0821      0.00000

 k-point    28 :       0.1818    0.4545    0.0000
  band No.  band energies     occupation 
      1     -14.6012      2.00000
      2     -14.1577      2.00000
      3     -11.0193      2.00000
      4     -10.6680      2.00000
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     10      -2.8979      2.00000
     11      -1.7588      2.00000
     12      -1.6007      2.00000
     13      -0.1359      2.00000
     14       0.1011      2.00000
     15       1.0167      2.00000
     16       1.1740      2.00000
     17       3.7019      2.00000
     18       3.9704      2.00000
     19       5.0939      2.00000
     20       5.4497      2.00000
     21      10.7346      0.00000
     22      11.2653      0.00000
     23      13.6081      0.00000
     24      14.1278      0.00000
     25      14.3854      0.00000
     26      14.5097      0.00000
     27      15.3448      0.00000
     28      15.7708      0.00000

 k-point    29 :       0.2727    0.4545    0.0000
  band No.  band energies     occupation 
      1     -14.4205      2.00000
      2     -14.0248      2.00000
      3     -11.3864      2.00000
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      5      -7.5237      2.00000
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     10      -3.0068      2.00000
     11      -2.0128      2.00000
     12      -1.8012      2.00000
     13       0.1598      2.00000
     14       0.3918      2.00000
     15       1.0747      2.00000
     16       1.3440      2.00000
     17       3.7226      2.00000
     18       3.9822      2.00000
     19       5.2533      2.00000
     20       5.5277      2.00000
     21      11.0455      0.00000
     22      11.5781      0.00000
     23      13.6090      0.00000
     24      13.8148      0.00000
     25      14.1982      0.00000
     26      14.4334      0.00000
     27      14.8532      0.00000
     28      15.3048      0.00000

 k-point    30 :       0.3636    0.4545    0.0000
  band No.  band energies     occupation 
      1     -14.2004      2.00000
      2     -13.9034      2.00000
      3     -11.6967      2.00000
      4     -11.4227      2.00000
      5      -7.2965      2.00000
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     10      -2.9427      2.00000
     11      -2.3650      2.00000
     12      -2.0617      2.00000
     13       0.5115      2.00000
     14       0.7541      2.00000
     15       1.1216      2.00000
     16       1.4495      2.00000
     17       3.7535      2.00000
     18       3.9667      2.00000
     19       5.3669      2.00000
     20       5.5423      2.00000
     21      11.4355      0.00000
     22      11.9242      0.00000
     23      13.3870      0.00000
     24      13.5114      0.00000
     25      14.1524      0.00000
     26      14.2994      0.00000
     27      14.5746      0.00000
     28      15.0002      0.00000

 k-point    31 :       0.4545    0.4545    0.0000
  band No.  band energies     occupation 
      1     -13.9917      2.00000
      2     -13.8756      2.00000
      3     -11.8306      2.00000
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      5      -7.1030      2.00000
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     10      -2.7632      2.00000
     11      -2.6897      2.00000
     12      -2.3802      2.00000
     13       0.8334      2.00000
     14       1.0330      2.00000
     15       1.1413      2.00000
     16       1.3832      2.00000
     17       3.8345      2.00000
     18       3.9220      2.00000
     19       5.4280      2.00000
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     21      11.8372      0.00000
     22      12.0800      0.00000
     23      13.1723      0.00000
     24      13.3123      0.00000
     25      14.1250      0.00000
     26      14.1511      0.00000
     27      14.6024      0.00000
     28      14.7639      0.00000

 k-point    32 :       0.0909    0.0909    0.0909
  band No.  band energies     occupation 
      1     -15.7683      2.00000
      2     -12.3551      2.00000
      3     -11.6221      2.00000
      4     -10.6732      2.00000
      5      -7.2009      2.00000
      6      -6.1080      2.00000
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     10      -2.8719      2.00000
     11      -2.0558      2.00000
     12      -2.0492      2.00000
     13      -0.4536      2.00000
     14       0.7263      2.00000
     15       1.0554      2.00000
     16       1.2179      2.00000
     17       3.5582      2.00000
     18       3.8129      2.00000
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 k-point    33 :       0.1818    0.0909    0.0909
  band No.  band energies     occupation 
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 k-point    34 :       0.2727    0.0909    0.0909
  band No.  band energies     occupation 
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 k-point    35 :       0.3636    0.0909    0.0909
  band No.  band energies     occupation 
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 k-point    36 :       0.4545    0.0909    0.0909
  band No.  band energies     occupation 
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 k-point    37 :       0.1818    0.1818    0.0909
  band No.  band energies     occupation 
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 k-point    38 :       0.2727    0.1818    0.0909
  band No.  band energies     occupation 
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 k-point    39 :       0.3636    0.1818    0.0909
  band No.  band energies     occupation 
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 k-point    40 :       0.4545    0.1818    0.0909
  band No.  band energies     occupation 
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 k-point    41 :       0.1818    0.2727    0.0909
  band No.  band energies     occupation 
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 k-point    42 :       0.2727    0.2727    0.0909
  band No.  band energies     occupation 
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 k-point    43 :       0.3636    0.2727    0.0909
  band No.  band energies     occupation 
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 k-point    44 :       0.4545    0.2727    0.0909
  band No.  band energies     occupation 
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 k-point    45 :       0.1818    0.3636    0.0909
  band No.  band energies     occupation 
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 k-point    46 :       0.2727    0.3636    0.0909
  band No.  band energies     occupation 
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 k-point    47 :       0.3636    0.3636    0.0909
  band No.  band energies     occupation 
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 k-point    48 :       0.4545    0.3636    0.0909
  band No.  band energies     occupation 
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 k-point    49 :       0.1818    0.4545    0.0909
  band No.  band energies     occupation 
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     25      14.5498      0.00000
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 k-point    50 :       0.2727    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    51 :       0.3636    0.4545    0.0909
  band No.  band energies     occupation 
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 k-point    52 :       0.4545    0.4545    0.0909
  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    54 :       0.2727    0.1818    0.1818
  band No.  band energies     occupation 
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 k-point    55 :       0.3636    0.1818    0.1818
  band No.  band energies     occupation 
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 k-point    56 :       0.4545    0.1818    0.1818
  band No.  band energies     occupation 
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 k-point    57 :       0.2727    0.2727    0.1818
  band No.  band energies     occupation 
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 k-point    58 :       0.3636    0.2727    0.1818
  band No.  band energies     occupation 
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 k-point    59 :       0.4545    0.2727    0.1818
  band No.  band energies     occupation 
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 k-point    60 :       0.2727    0.3636    0.1818
  band No.  band energies     occupation 
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 k-point    61 :       0.3636    0.3636    0.1818
  band No.  band energies     occupation 
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 k-point    62 :       0.4545    0.3636    0.1818
  band No.  band energies     occupation 
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 k-point    63 :       0.2727    0.4545    0.1818
  band No.  band energies     occupation 
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 k-point    64 :       0.3636    0.4545    0.1818
  band No.  band energies     occupation 
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 k-point    65 :       0.4545    0.4545    0.1818
  band No.  band energies     occupation 
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 k-point    66 :       0.2727    0.2727    0.2727
  band No.  band energies     occupation 
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 k-point    67 :       0.3636    0.2727    0.2727
  band No.  band energies     occupation 
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 k-point    68 :       0.4545    0.2727    0.2727
  band No.  band energies     occupation 
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 k-point    69 :       0.3636    0.3636    0.2727
  band No.  band energies     occupation 
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 k-point    70 :       0.4545    0.3636    0.2727
  band No.  band energies     occupation 
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 k-point    71 :       0.3636    0.4545    0.2727
  band No.  band energies     occupation 
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 k-point    72 :       0.4545    0.4545    0.2727
  band No.  band energies     occupation 
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      8      -5.5962      2.00000
      9      -1.8995      2.00000
     10      -1.5123      2.00000
     11      -1.4182      2.00000
     12      -1.0888      2.00000
     13       0.6231      2.00000
     14       0.7565      2.00000
     15       1.1186      2.00000
     16       1.2561      2.00000
     17       3.9535      2.00000
     18       4.0121      2.00000
     19       5.1537      2.00000
     20       5.1959      2.00000
     21      11.9242      0.00000
     22      11.9948      0.00000
     23      12.9458      0.00000
     24      13.1103      0.00000
     25      14.3401      0.00000
     26      14.5254      0.00000
     27      14.8284      0.00000
     28      14.9424      0.00000

 k-point    73 :       0.3636    0.3636    0.3636
  band No.  band energies     occupation 
      1     -13.9028      2.00000
      2     -13.3318      2.00000
      3     -12.2721      2.00000
      4     -11.7320      2.00000
      5      -7.7035      2.00000
      6      -7.1710      2.00000
      7      -5.8884      2.00000
      8      -5.3684      2.00000
      9      -2.3244      2.00000
     10      -1.2324      2.00000
     11      -1.0485      2.00000
     12      -0.4647      2.00000
     13      -0.1881      2.00000
     14       0.4698      2.00000
     15       1.0767      2.00000
     16       1.4994      2.00000
     17       3.8251      2.00000
     18       4.0873      2.00000
     19       5.0816      2.00000
     20       5.3060      2.00000
     21      11.7832      0.00000
     22      12.0751      0.00000
     23      12.4821      0.00000
     24      13.4720      0.00000
     25      13.9902      0.00000
     26      14.7902      0.00000
     27      15.0179      0.00000
     28      15.5161      0.00000

 k-point    74 :       0.4545    0.3636    0.3636
  band No.  band energies     occupation 
      1     -13.6276      2.00000
      2     -13.3979      2.00000
      3     -12.2449      2.00000
      4     -12.0255      2.00000
      5      -7.5225      2.00000
      6      -7.3066      2.00000
      7      -5.9813      2.00000
      8      -5.7690      2.00000
      9      -1.8361      2.00000
     10      -1.3968      2.00000
     11      -0.7750      2.00000
     12      -0.5256      2.00000
     13       0.1560      2.00000
     14       0.4988      2.00000
     15       1.0819      2.00000
     16       1.3312      2.00000
     17       3.9706      2.00000
     18       4.0783      2.00000
     19       5.0489      2.00000
     20       5.1321      2.00000
     21      11.9617      0.00000
     22      12.0423      0.00000
     23      12.7207      0.00000
     24      13.1037      0.00000
     25      14.2382      0.00000
     26      14.5882      0.00000
     27      15.0929      0.00000
     28      15.3299      0.00000

 k-point    75 :       0.4545    0.4545    0.3636
  band No.  band energies     occupation 
      1     -13.3989      2.00000
      2     -13.2931      2.00000
      3     -12.3713      2.00000
      4     -12.2690      2.00000
      5      -7.3943      2.00000
      6      -7.2950      2.00000
      7      -6.2389      2.00000
      8      -6.1406      2.00000
      9      -1.3493      2.00000
     10      -1.0133      2.00000
     11      -0.8602      2.00000
     12      -0.5999      2.00000
     13       0.4029      2.00000
     14       0.6438      2.00000
     15       0.9587      2.00000
     16       1.1575      2.00000
     17       4.0854      2.00000
     18       4.1321      2.00000
     19       4.9325      2.00000
     20       4.9668      2.00000
     21      12.0921      0.00000
     22      12.1026      0.00000
     23      12.7656      0.00000
     24      12.9285      0.00000
     25      14.4494      0.00000
     26      14.6736      0.00000
     27      15.0062      0.00000
     28      15.1691      0.00000

 k-point    76 :       0.4545    0.4545    0.4545
  band No.  band energies     occupation 
      1     -13.1420      2.00000
      2     -13.0738      2.00000
      3     -12.5952      2.00000
      4     -12.5283      2.00000
      5      -7.2404      2.00000
      6      -7.1756      2.00000
      7      -6.6280      2.00000
      8      -6.5635      2.00000
      9      -0.8862      2.00000
     10      -0.6513      2.00000
     11      -0.5952      2.00000
     12      -0.4133      2.00000
     13       0.3899      2.00000
     14       0.6322      2.00000
     15       0.7494      2.00000
     16       0.9500      2.00000
     17       4.2530      2.00000
     18       4.2794      2.00000
     19       4.7156      2.00000
     20       4.7366      2.00000
     21      12.2466      0.00000
     22      12.2718      0.00000
     23      12.6225      0.00000
     24      12.7110      0.00000
     25      14.7074      0.00000
     26      14.8910      0.00000
     27      15.1030      0.00000
     28      15.2646      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    0.0414: real time    0.0415
    FORLOC:  cpu time    0.0024: real time    0.0025
    FORNL :  cpu time    0.0631: real time    0.0633
    STRESS:  cpu time    0.2605: real time    0.2611
    FORCOR:  cpu time    0.0150: real time    0.0151
    FORHAR:  cpu time    0.0048: real time    0.0049
    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    0.1607: real time    0.1628

  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   122.53675   122.53675   122.53675    -0.00000    -0.00000    -0.00000
  E(xc)    -160.16718  -160.16718  -160.16718     0.00000     0.00000     0.00000
  Local    -174.51690  -174.51690  -174.51690     0.00000     0.00000     0.00000
  n-local   -80.14834   -79.71033   -79.19786     0.12474     0.06960     0.06654
  augment     3.52833     3.52833     3.52833     0.00000     0.00000     0.00000
  Kinetic   695.53196   692.82299   685.80695    -1.19483    -0.72732    -0.74944
  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      -1.69546    -1.69546    -1.69546     0.00000     0.00000     0.00000
  in kB     -41.58919   -41.58919   -41.58919     0.00000     0.00000     0.00000
  external pressure =      -41.59 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   0.889E-05 0.889E-05 0.889E-05
   -.179E+02 -.179E+02 0.179E+02   0.206E+02 0.206E+02 -.206E+02   -.279E+01 -.279E+01 0.279E+01   -.889E-05 -.889E-05 0.889E-05
   -.179E+02 0.179E+02 -.179E+02   0.206E+02 -.206E+02 0.206E+02   -.279E+01 0.279E+01 -.279E+01   -.889E-05 0.889E-05 -.889E-05
   0.179E+02 -.179E+02 -.179E+02   -.206E+02 0.206E+02 0.206E+02   0.279E+01 -.279E+01 -.279E+01   0.889E-05 -.889E-05 -.889E-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   -.454E-05 -.454E-05 -.454E-05
   -.205E+02 -.205E+02 0.205E+02   0.239E+02 0.239E+02 -.239E+02   -.344E+01 -.344E+01 0.344E+01   0.454E-05 0.454E-05 -.454E-05
   -.205E+02 0.205E+02 -.205E+02   0.239E+02 -.239E+02 0.239E+02   -.344E+01 0.344E+01 -.344E+01   0.454E-05 -.454E-05 0.454E-05
   0.205E+02 -.205E+02 -.205E+02   -.239E+02 0.239E+02 0.239E+02   0.344E+01 -.344E+01 -.344E+01   -.454E-05 0.454E-05 0.454E-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   -.300E-05 -.300E-05 -.300E-05
   -.175E+02 -.175E+02 0.175E+02   0.226E+02 0.226E+02 -.226E+02   -.518E+01 -.518E+01 0.518E+01   0.300E-05 0.300E-05 -.300E-05
   -.175E+02 0.175E+02 -.175E+02   0.226E+02 -.226E+02 0.226E+02   -.518E+01 0.518E+01 -.518E+01   0.300E-05 -.300E-05 0.300E-05
   0.175E+02 -.175E+02 -.175E+02   -.226E+02 0.226E+02 0.226E+02   0.518E+01 -.518E+01 -.518E+01   -.300E-05 0.300E-05 0.300E-05
 -----------------------------------------------------------------------------------------------
   0.219E-05 0.218E-05 0.217E-05   0.355E-14 0.213E-13 -.213E-13   -.888E-15 0.178E-14 0.000E+00   0.729E-12 0.701E-12 0.750E-12
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.30120      0.30120      0.30120         0.074226      0.074226      0.074226
      1.71241      3.72603      2.31481        -0.074226     -0.074226      0.074226
      3.72603      2.31481      1.71241        -0.074226      0.074226     -0.074226
      2.31481      1.71241      3.72603         0.074226     -0.074226     -0.074226
      3.69594      3.69594      3.69594         0.080017      0.080017      0.080017
      2.34489      0.33128      1.68233        -0.080017     -0.080017      0.080017
      0.33128      1.68233      2.34489        -0.080017      0.080017     -0.080017
      1.68233      2.34489      0.33128         0.080017     -0.080017     -0.080017
      2.46397      2.46397      2.46397         0.048191      0.048191      0.048191
      3.57686      1.56325      0.45036        -0.048191     -0.048191      0.048191
      1.56325      0.45036      3.57686        -0.048191      0.048191     -0.048191
      0.45036      3.57686      1.56325         0.048191     -0.048191     -0.048191
 -----------------------------------------------------------------------------------
    total drift:                                0.000002      0.000002      0.000002


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.62965244 eV

  energy  without entropy=      -82.62965244  energy(sigma->0) =      -82.62965244
  enthalpy is  TOTEN    =       -82.62961167 eV   P V=        0.00004077



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


    POTLOK:  cpu time    0.0156: real time    0.0156


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


     LOOP+:  cpu time   13.2076: real time   13.2772
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    47709. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       6357. kBytes
   fftplans  :       1345. kBytes
   grid      :       2409. kBytes
   one-center:          6. kBytes
   wavefun   :       7592. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       14.256
                            User time (sec):       13.843
                          System time (sec):        0.413
                         Elapsed time (sec):       14.408
  
                   Maximum memory used (kb):      108208.
                   Average memory used (kb):           0.
  
                          Minor page faults:        25171
                          Major page faults:            0
                 Voluntary context switches:         1338
