 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.27  11:05:23
 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 cartesian coordinates
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


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


 ion  position               nearest neighbor table
   1  0.000  0.013  0.584-   3 1.13   6 1.46   6 1.46   5 1.49
   2  0.500  0.987  0.084-   4 1.13   5 1.46   5 1.46   6 1.49
   3  0.000  0.049  0.649-   1 1.13
   4  0.500  0.951  0.149-   2 1.13
   5  0.000  0.009  0.215-   2 1.46   2 1.46   1 1.49
   6  0.500  0.991  0.715-   1 1.46   1 1.46   2 1.49
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     2.3795399666
 B/A-ratio  =     1.6892172086
 C/A-ratio  =    12.6074789334
  
  Lattice vectors:
  
 A1 = (  -2.3795399666,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   0.0000000000,  -4.0195598602)
 A3 = (   0.0000000000, -30.0000000000,   0.0000000000)


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

 Routine SETGRP: Setting up the symmetry group for a 
 simple orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


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 orthorhombic supercell.


 Subroutine GETGRP returns: Found  4 space group operations
 (whereof  2 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1h.
 The point group associated with its full space group is C_2v.


 Subroutine INISYM returns: Found  4 space group operations
 (whereof  2 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:   14    2    8
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   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3    -1.000000   180.000000     0.000000     1.000000     0.000000    -0.500000     0.000000    -0.500000
    4     1.000000   179.999999     0.000000     0.000000     1.000000    -0.500000     0.000000    -0.500000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     80 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.071429  0.000000  0.000000      2.000000
  0.142857  0.000000  0.000000      2.000000
  0.214286  0.000000  0.000000      2.000000
  0.285714  0.000000  0.000000      2.000000
  0.357143  0.000000  0.000000      2.000000
  0.428571  0.000000  0.000000      2.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.071429  0.500000  0.000000      2.000000
  0.142857  0.500000  0.000000      2.000000
  0.214286  0.500000  0.000000      2.000000
  0.285714  0.500000  0.000000      2.000000
  0.357143  0.500000  0.000000      2.000000
  0.428571  0.500000  0.000000      2.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.125000      2.000000
  0.071429  0.000000  0.125000      4.000000
  0.142857  0.000000  0.125000      4.000000
  0.214286  0.000000  0.125000      4.000000
  0.285714  0.000000  0.125000      4.000000
  0.357143  0.000000  0.125000      4.000000
  0.428571  0.000000  0.125000      4.000000
  0.500000  0.000000  0.125000      2.000000
  0.000000  0.500000  0.125000      2.000000
  0.071429  0.500000  0.125000      4.000000
  0.142857  0.500000  0.125000      4.000000
  0.214286  0.500000  0.125000      4.000000
  0.285714  0.500000  0.125000      4.000000
  0.357143  0.500000  0.125000      4.000000
  0.428571  0.500000  0.125000      4.000000
  0.500000  0.500000  0.125000      2.000000
  0.000000  0.000000  0.250000      2.000000
  0.071429  0.000000  0.250000      4.000000
  0.142857  0.000000  0.250000      4.000000
  0.214286  0.000000  0.250000      4.000000
  0.285714  0.000000  0.250000      4.000000
  0.357143  0.000000  0.250000      4.000000
  0.428571  0.000000  0.250000      4.000000
  0.500000  0.000000  0.250000      2.000000
  0.000000  0.500000  0.250000      2.000000
  0.071429  0.500000  0.250000      4.000000
  0.142857  0.500000  0.250000      4.000000
  0.214286  0.500000  0.250000      4.000000
  0.285714  0.500000  0.250000      4.000000
  0.357143  0.500000  0.250000      4.000000
  0.428571  0.500000  0.250000      4.000000
  0.500000  0.500000  0.250000      2.000000
  0.000000  0.000000  0.375000      2.000000
  0.071429  0.000000  0.375000      4.000000
  0.142857  0.000000  0.375000      4.000000
  0.214286  0.000000  0.375000      4.000000
  0.285714  0.000000  0.375000      4.000000
  0.357143  0.000000  0.375000      4.000000
  0.428571  0.000000  0.375000      4.000000
  0.500000  0.000000  0.375000      2.000000
  0.000000  0.500000  0.375000      2.000000
  0.071429  0.500000  0.375000      4.000000
  0.142857  0.500000  0.375000      4.000000
  0.214286  0.500000  0.375000      4.000000
  0.285714  0.500000  0.375000      4.000000
  0.357143  0.500000  0.375000      4.000000
  0.428571  0.500000  0.375000      4.000000
  0.500000  0.500000  0.375000      2.000000
  0.000000  0.000000  0.500000      1.000000
  0.071429  0.000000  0.500000      2.000000
  0.142857  0.000000  0.500000      2.000000
  0.214286  0.000000  0.500000      2.000000
  0.285714  0.000000  0.500000      2.000000
  0.357143  0.000000  0.500000      2.000000
  0.428571  0.000000  0.500000      2.000000
  0.500000  0.000000  0.500000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.071429  0.500000  0.500000      2.000000
  0.142857  0.500000  0.500000      2.000000
  0.214286  0.500000  0.500000      2.000000
  0.285714  0.500000  0.500000      2.000000
  0.357143  0.500000  0.500000      2.000000
  0.428571  0.500000  0.500000      2.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.030018  0.000000  0.000000      2.000000
  0.060036  0.000000  0.000000      2.000000
  0.090053  0.000000  0.000000      2.000000
  0.120071  0.000000  0.000000      2.000000
  0.150089  0.000000  0.000000      2.000000
  0.180107  0.000000  0.000000      2.000000
  0.210125  0.000000  0.000000      1.000000
  0.000000  0.016667  0.000000      1.000000
  0.030018  0.016667  0.000000      2.000000
  0.060036  0.016667  0.000000      2.000000
  0.090053  0.016667  0.000000      2.000000
  0.120071  0.016667  0.000000      2.000000
  0.150089  0.016667  0.000000      2.000000
  0.180107  0.016667  0.000000      2.000000
  0.210125  0.016667  0.000000      1.000000
  0.000000  0.000000  0.031098      2.000000
  0.030018  0.000000  0.031098      4.000000
  0.060036  0.000000  0.031098      4.000000
  0.090053  0.000000  0.031098      4.000000
  0.120071  0.000000  0.031098      4.000000
  0.150089  0.000000  0.031098      4.000000
  0.180107  0.000000  0.031098      4.000000
  0.210125  0.000000  0.031098      2.000000
  0.000000  0.016667  0.031098      2.000000
  0.030018  0.016667  0.031098      4.000000
  0.060036  0.016667  0.031098      4.000000
  0.090053  0.016667  0.031098      4.000000
  0.120071  0.016667  0.031098      4.000000
  0.150089  0.016667  0.031098      4.000000
  0.180107  0.016667  0.031098      4.000000
  0.210125  0.016667  0.031098      2.000000
  0.000000  0.000000  0.062196      2.000000
  0.030018  0.000000  0.062196      4.000000
  0.060036  0.000000  0.062196      4.000000
  0.090053  0.000000  0.062196      4.000000
  0.120071  0.000000  0.062196      4.000000
  0.150089  0.000000  0.062196      4.000000
  0.180107  0.000000  0.062196      4.000000
  0.210125  0.000000  0.062196      2.000000
  0.000000  0.016667  0.062196      2.000000
  0.030018  0.016667  0.062196      4.000000
  0.060036  0.016667  0.062196      4.000000
  0.090053  0.016667  0.062196      4.000000
  0.120071  0.016667  0.062196      4.000000
  0.150089  0.016667  0.062196      4.000000
  0.180107  0.016667  0.062196      4.000000
  0.210125  0.016667  0.062196      2.000000
  0.000000  0.000000  0.093294      2.000000
  0.030018  0.000000  0.093294      4.000000
  0.060036  0.000000  0.093294      4.000000
  0.090053  0.000000  0.093294      4.000000
  0.120071  0.000000  0.093294      4.000000
  0.150089  0.000000  0.093294      4.000000
  0.180107  0.000000  0.093294      4.000000
  0.210125  0.000000  0.093294      2.000000
  0.000000  0.016667  0.093294      2.000000
  0.030018  0.016667  0.093294      4.000000
  0.060036  0.016667  0.093294      4.000000
  0.090053  0.016667  0.093294      4.000000
  0.120071  0.016667  0.093294      4.000000
  0.150089  0.016667  0.093294      4.000000
  0.180107  0.016667  0.093294      4.000000
  0.210125  0.016667  0.093294      2.000000
  0.000000  0.000000  0.124392      1.000000
  0.030018  0.000000  0.124392      2.000000
  0.060036  0.000000  0.124392      2.000000
  0.090053  0.000000  0.124392      2.000000
  0.120071  0.000000  0.124392      2.000000
  0.150089  0.000000  0.124392      2.000000
  0.180107  0.000000  0.124392      2.000000
  0.210125  0.000000  0.124392      1.000000
  0.000000  0.016667  0.124392      1.000000
  0.030018  0.016667  0.124392      2.000000
  0.060036  0.016667  0.124392      2.000000
  0.090053  0.016667  0.124392      2.000000
  0.120071  0.016667  0.124392      2.000000
  0.150089  0.016667  0.124392      2.000000
  0.180107  0.016667  0.124392      2.000000
  0.210125  0.016667  0.124392      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     80   k-points in BZ     NKDIM =     80   number of bands    NBANDS=     14
   number of dos      NEDOS =    301   number of ions     NIONS =      6
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 268800
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  11726
   dimension x,y,z NGX =    24 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=    48 NGYF=  560 NGZF=   80
   support grid    NGXF=    48 NGYF=  560 NGZF=   80
   ions per type =               2   2   2
   NGX,Y,Z   is equivalent  to a cutoff of  16.77, 15.52, 16.54 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.54, 31.03, 33.09 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.   5.49 69.19  9.27*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=  -0.129E-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 =      20.0000    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 =  0.18E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      47.82       322.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.673732  1.273169  6.175888  0.453915
  Thomas-Fermi vector in A             =   1.750240
 
 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            4
 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 :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.004
   0.03001781  0.00000000  0.00000000       0.009
   0.06003561  0.00000000  0.00000000       0.009
   0.09005342  0.00000000  0.00000000       0.009
   0.12007123  0.00000000  0.00000000       0.009
   0.15008903  0.00000000  0.00000000       0.009
   0.18010684  0.00000000  0.00000000       0.009
   0.21012465  0.00000000  0.00000000       0.004
   0.00000000  0.01666667  0.00000000       0.004
   0.03001781  0.01666667  0.00000000       0.009
   0.06003561  0.01666667  0.00000000       0.009
   0.09005342  0.01666667  0.00000000       0.009
   0.12007123  0.01666667  0.00000000       0.009
   0.15008903  0.01666667  0.00000000       0.009
   0.18010684  0.01666667  0.00000000       0.009
   0.21012465  0.01666667  0.00000000       0.004
   0.00000000  0.00000000  0.03109793       0.009
   0.03001781  0.00000000  0.03109793       0.018
   0.06003561  0.00000000  0.03109793       0.018
   0.09005342  0.00000000  0.03109793       0.018
   0.12007123  0.00000000  0.03109793       0.018
   0.15008903  0.00000000  0.03109793       0.018
   0.18010684  0.00000000  0.03109793       0.018
   0.21012465  0.00000000  0.03109793       0.009
   0.00000000  0.01666667  0.03109793       0.009
   0.03001781  0.01666667  0.03109793       0.018
   0.06003561  0.01666667  0.03109793       0.018
   0.09005342  0.01666667  0.03109793       0.018
   0.12007123  0.01666667  0.03109793       0.018
   0.15008903  0.01666667  0.03109793       0.018
   0.18010684  0.01666667  0.03109793       0.018
   0.21012465  0.01666667  0.03109793       0.009
   0.00000000  0.00000000  0.06219586       0.009
   0.03001781  0.00000000  0.06219586       0.018
   0.06003561  0.00000000  0.06219586       0.018
   0.09005342  0.00000000  0.06219586       0.018
   0.12007123  0.00000000  0.06219586       0.018
   0.15008903  0.00000000  0.06219586       0.018
   0.18010684  0.00000000  0.06219586       0.018
   0.21012465  0.00000000  0.06219586       0.009
   0.00000000  0.01666667  0.06219586       0.009
   0.03001781  0.01666667  0.06219586       0.018
   0.06003561  0.01666667  0.06219586       0.018
   0.09005342  0.01666667  0.06219586       0.018
   0.12007123  0.01666667  0.06219586       0.018
   0.15008903  0.01666667  0.06219586       0.018
   0.18010684  0.01666667  0.06219586       0.018
   0.21012465  0.01666667  0.06219586       0.009
   0.00000000  0.00000000  0.09329380       0.009
   0.03001781  0.00000000  0.09329380       0.018
   0.06003561  0.00000000  0.09329380       0.018
   0.09005342  0.00000000  0.09329380       0.018
   0.12007123  0.00000000  0.09329380       0.018
   0.15008903  0.00000000  0.09329380       0.018
   0.18010684  0.00000000  0.09329380       0.018
   0.21012465  0.00000000  0.09329380       0.009
   0.00000000  0.01666667  0.09329380       0.009
   0.03001781  0.01666667  0.09329380       0.018
   0.06003561  0.01666667  0.09329380       0.018
   0.09005342  0.01666667  0.09329380       0.018
   0.12007123  0.01666667  0.09329380       0.018
   0.15008903  0.01666667  0.09329380       0.018
   0.18010684  0.01666667  0.09329380       0.018
   0.21012465  0.01666667  0.09329380       0.009
   0.00000000  0.00000000  0.12439173       0.004
   0.03001781  0.00000000  0.12439173       0.009
   0.06003561  0.00000000  0.12439173       0.009
   0.09005342  0.00000000  0.12439173       0.009
   0.12007123  0.00000000  0.12439173       0.009
   0.15008903  0.00000000  0.12439173       0.009
   0.18010684  0.00000000  0.12439173       0.009
   0.21012465  0.00000000  0.12439173       0.004
   0.00000000  0.01666667  0.12439173       0.004
   0.03001781  0.01666667  0.12439173       0.009
   0.06003561  0.01666667  0.12439173       0.009
   0.09005342  0.01666667  0.12439173       0.009
   0.12007123  0.01666667  0.12439173       0.009
   0.15008903  0.01666667  0.12439173       0.009
   0.18010684  0.01666667  0.12439173       0.009
   0.21012465  0.01666667  0.12439173       0.004
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.004
   0.07142857  0.00000000  0.00000000       0.009
   0.14285714  0.00000000  0.00000000       0.009
   0.21428571  0.00000000  0.00000000       0.009
   0.28571429  0.00000000  0.00000000       0.009
   0.35714286  0.00000000  0.00000000       0.009
   0.42857143  0.00000000  0.00000000       0.009
   0.50000000  0.00000000  0.00000000       0.004
   0.00000000  0.50000000  0.00000000       0.004
   0.07142857  0.50000000  0.00000000       0.009
   0.14285714  0.50000000  0.00000000       0.009
   0.21428571  0.50000000  0.00000000       0.009
   0.28571429  0.50000000  0.00000000       0.009
   0.35714286  0.50000000  0.00000000       0.009
   0.42857143  0.50000000  0.00000000       0.009
   0.50000000  0.50000000  0.00000000       0.004
   0.00000000  0.00000000  0.12500000       0.009
   0.07142857  0.00000000  0.12500000       0.018
   0.14285714  0.00000000  0.12500000       0.018
   0.21428571  0.00000000  0.12500000       0.018
   0.28571429  0.00000000  0.12500000       0.018
   0.35714286  0.00000000  0.12500000       0.018
   0.42857143  0.00000000  0.12500000       0.018
   0.50000000  0.00000000  0.12500000       0.009
   0.00000000  0.50000000  0.12500000       0.009
   0.07142857  0.50000000  0.12500000       0.018
   0.14285714  0.50000000  0.12500000       0.018
   0.21428571  0.50000000  0.12500000       0.018
   0.28571429  0.50000000  0.12500000       0.018
   0.35714286  0.50000000  0.12500000       0.018
   0.42857143  0.50000000  0.12500000       0.018
   0.50000000  0.50000000  0.12500000       0.009
   0.00000000  0.00000000  0.25000000       0.009
   0.07142857  0.00000000  0.25000000       0.018
   0.14285714  0.00000000  0.25000000       0.018
   0.21428571  0.00000000  0.25000000       0.018
   0.28571429  0.00000000  0.25000000       0.018
   0.35714286  0.00000000  0.25000000       0.018
   0.42857143  0.00000000  0.25000000       0.018
   0.50000000  0.00000000  0.25000000       0.009
   0.00000000  0.50000000  0.25000000       0.009
   0.07142857  0.50000000  0.25000000       0.018
   0.14285714  0.50000000  0.25000000       0.018
   0.21428571  0.50000000  0.25000000       0.018
   0.28571429  0.50000000  0.25000000       0.018
   0.35714286  0.50000000  0.25000000       0.018
   0.42857143  0.50000000  0.25000000       0.018
   0.50000000  0.50000000  0.25000000       0.009
   0.00000000  0.00000000  0.37500000       0.009
   0.07142857  0.00000000  0.37500000       0.018
   0.14285714  0.00000000  0.37500000       0.018
   0.21428571  0.00000000  0.37500000       0.018
   0.28571429  0.00000000  0.37500000       0.018
   0.35714286  0.00000000  0.37500000       0.018
   0.42857143  0.00000000  0.37500000       0.018
   0.50000000  0.00000000  0.37500000       0.009
   0.00000000  0.50000000  0.37500000       0.009
   0.07142857  0.50000000  0.37500000       0.018
   0.14285714  0.50000000  0.37500000       0.018
   0.21428571  0.50000000  0.37500000       0.018
   0.28571429  0.50000000  0.37500000       0.018
   0.35714286  0.50000000  0.37500000       0.018
   0.42857143  0.50000000  0.37500000       0.018
   0.50000000  0.50000000  0.37500000       0.009
   0.00000000  0.00000000  0.50000000       0.004
   0.07142857  0.00000000  0.50000000       0.009
   0.14285714  0.00000000  0.50000000       0.009
   0.21428571  0.00000000  0.50000000       0.009
   0.28571429  0.00000000  0.50000000       0.009
   0.35714286  0.00000000  0.50000000       0.009
   0.42857143  0.00000000  0.50000000       0.009
   0.50000000  0.00000000  0.50000000       0.004
   0.00000000  0.50000000  0.50000000       0.004
   0.07142857  0.50000000  0.50000000       0.009
   0.14285714  0.50000000  0.50000000       0.009
   0.21428571  0.50000000  0.50000000       0.009
   0.28571429  0.50000000  0.50000000       0.009
   0.35714286  0.50000000  0.50000000       0.009
   0.42857143  0.50000000  0.50000000       0.009
   0.50000000  0.50000000  0.50000000       0.004
 
 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.01281426  0.58353001
   0.50000000  0.98718574  0.08353001
   0.00000000  0.04930434  0.64862001
   0.50000000  0.95069566  0.14862001
   0.00000000  0.00948422  0.21475001
   0.50000000  0.99051578  0.71474999
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.38442790  2.34553380
   1.18976998 29.61557210  0.33575387
   0.00000000  1.47913011  2.60716695
   1.18976998 28.52086989  0.59738702
   0.00000000  0.28452668  0.86320051
   1.18976998 29.71547332  2.87298038
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   14815
 k-point  2 :   0.0714 0.0000 0.0000  plane waves:   14829
 k-point  3 :   0.1429 0.0000 0.0000  plane waves:   14821
 k-point  4 :   0.2143 0.0000 0.0000  plane waves:   14745
 k-point  5 :   0.2857 0.0000 0.0000  plane waves:   14745
 k-point  6 :   0.3571 0.0000 0.0000  plane waves:   14695
 k-point  7 :   0.4286 0.0000 0.0000  plane waves:   14695
 k-point  8 :   0.5000 0.0000 0.0000  plane waves:   14682
 k-point  9 :   0.0000 0.5000 0.0000  plane waves:   14826
 k-point 10 :   0.0714 0.5000 0.0000  plane waves:   14840
 k-point 11 :   0.1429 0.5000 0.0000  plane waves:   14816
 k-point 12 :   0.2143 0.5000 0.0000  plane waves:   14744
 k-point 13 :   0.2857 0.5000 0.0000  plane waves:   14738
 k-point 14 :   0.3571 0.5000 0.0000  plane waves:   14686
 k-point 15 :   0.4286 0.5000 0.0000  plane waves:   14700
 k-point 16 :   0.5000 0.5000 0.0000  plane waves:   14644
 k-point 17 :   0.0000 0.0000 0.1250  plane waves:   14777
 k-point 18 :   0.0714 0.0000 0.1250  plane waves:   14795
 k-point 19 :   0.1429 0.0000 0.1250  plane waves:   14806
 k-point 20 :   0.2143 0.0000 0.1250  plane waves:   14769
 k-point 21 :   0.2857 0.0000 0.1250  plane waves:   14749
 k-point 22 :   0.3571 0.0000 0.1250  plane waves:   14722
 k-point 23 :   0.4286 0.0000 0.1250  plane waves:   14678
 k-point 24 :   0.5000 0.0000 0.1250  plane waves:   14676
 k-point 25 :   0.0000 0.5000 0.1250  plane waves:   14794
 k-point 26 :   0.0714 0.5000 0.1250  plane waves:   14802
 k-point 27 :   0.1429 0.5000 0.1250  plane waves:   14802
 k-point 28 :   0.2143 0.5000 0.1250  plane waves:   14774
 k-point 29 :   0.2857 0.5000 0.1250  plane waves:   14732
 k-point 30 :   0.3571 0.5000 0.1250  plane waves:   14708
 k-point 31 :   0.4286 0.5000 0.1250  plane waves:   14710
 k-point 32 :   0.5000 0.5000 0.1250  plane waves:   14652
 k-point 33 :   0.0000 0.0000 0.2500  plane waves:   14807
 k-point 34 :   0.0714 0.0000 0.2500  plane waves:   14780
 k-point 35 :   0.1429 0.0000 0.2500  plane waves:   14788
 k-point 36 :   0.2143 0.0000 0.2500  plane waves:   14775
 k-point 37 :   0.2857 0.0000 0.2500  plane waves:   14745
 k-point 38 :   0.3571 0.0000 0.2500  plane waves:   14698
 k-point 39 :   0.4286 0.0000 0.2500  plane waves:   14647
 k-point 40 :   0.5000 0.0000 0.2500  plane waves:   14596
 k-point 41 :   0.0000 0.5000 0.2500  plane waves:   14792
 k-point 42 :   0.0714 0.5000 0.2500  plane waves:   14786
 k-point 43 :   0.1429 0.5000 0.2500  plane waves:   14758
 k-point 44 :   0.2143 0.5000 0.2500  plane waves:   14764
 k-point 45 :   0.2857 0.5000 0.2500  plane waves:   14744
 k-point 46 :   0.3571 0.5000 0.2500  plane waves:   14720
 k-point 47 :   0.4286 0.5000 0.2500  plane waves:   14660
 k-point 48 :   0.5000 0.5000 0.2500  plane waves:   14600
 k-point 49 :   0.0000 0.0000 0.3750  plane waves:   14802
 k-point 50 :   0.0714 0.0000 0.3750  plane waves:   14791
 k-point 51 :   0.1429 0.0000 0.3750  plane waves:   14777
 k-point 52 :   0.2143 0.0000 0.3750  plane waves:   14797
 k-point 53 :   0.2857 0.0000 0.3750  plane waves:   14763
 k-point 54 :   0.3571 0.0000 0.3750  plane waves:   14706
 k-point 55 :   0.4286 0.0000 0.3750  plane waves:   14631
 k-point 56 :   0.5000 0.0000 0.3750  plane waves:   14596
 k-point 57 :   0.0000 0.5000 0.3750  plane waves:   14790
 k-point 58 :   0.0714 0.5000 0.3750  plane waves:   14794
 k-point 59 :   0.1429 0.5000 0.3750  plane waves:   14780
 k-point 60 :   0.2143 0.5000 0.3750  plane waves:   14780
 k-point 61 :   0.2857 0.5000 0.3750  plane waves:   14758
 k-point 62 :   0.3571 0.5000 0.3750  plane waves:   14702
 k-point 63 :   0.4286 0.5000 0.3750  plane waves:   14668
 k-point 64 :   0.5000 0.5000 0.3750  plane waves:   14616
 k-point 65 :   0.0000 0.0000 0.5000  plane waves:   14818
 k-point 66 :   0.0714 0.0000 0.5000  plane waves:   14822
 k-point 67 :   0.1429 0.0000 0.5000  plane waves:   14806
 k-point 68 :   0.2143 0.0000 0.5000  plane waves:   14754
 k-point 69 :   0.2857 0.0000 0.5000  plane waves:   14750
 k-point 70 :   0.3571 0.0000 0.5000  plane waves:   14722
 k-point 71 :   0.4286 0.0000 0.5000  plane waves:   14666
 k-point 72 :   0.5000 0.0000 0.5000  plane waves:   14584
 k-point 73 :   0.0000 0.5000 0.5000  plane waves:   14840
 k-point 74 :   0.0714 0.5000 0.5000  plane waves:   14796
 k-point 75 :   0.1429 0.5000 0.5000  plane waves:   14808
 k-point 76 :   0.2143 0.5000 0.5000  plane waves:   14776
 k-point 77 :   0.2857 0.5000 0.5000  plane waves:   14728
 k-point 78 :   0.3571 0.5000 0.5000  plane waves:   14732
 k-point 79 :   0.4286 0.5000 0.5000  plane waves:   14632
 k-point 80 :   0.5000 0.5000 0.5000  plane waves:   14608

 maximum and minimum number of plane-waves per node :      1884     1802

 maximum number of plane-waves:     14840
 maximum index in each direction: 
   IXMAX=    5   IYMAX=   69   IZMAX=    9
   IXMIN=   -5   IYMIN=  -69   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    91611. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28964. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :      16862. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 11   NGY =139   NGZ = 19
  (NGX  = 48   NGY  =560   NGZ  = 80)
  gives a total of  29051 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      20.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges          806 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.269
 Maximum number of real-space cells 7x 1x 4
 Maximum number of reciprocal cells 1x11x 2

    FEWALD:  cpu time    0.0017: real time    0.0017


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


    POTLOK:  cpu time    0.0823: real time    0.0916
    SETDIJ:  cpu time    0.0008: real time    0.0009
     EDDAV:  cpu time    1.3438: real time    1.3534
       DOS:  cpu time    0.0011: real time    0.0012
    --------------------------------------------
      LOOP:  cpu time    1.4280: real time    1.4471

 eigenvalue-minimisations  :  2296
 total energy-change (2. order) : 0.2111443E+03  (-0.8487711E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00006688
  eigenvalues    EBANDS =       -70.67141464
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       211.14434456 eV

  energy without entropy =      211.14441143  energy(sigma->0) =      211.14437800


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




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


     EDDAV:  cpu time    2.0796: real time    2.0853
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    2.0804: real time    2.0860

 eigenvalue-minimisations  :  4038
 total energy-change (2. order) :-0.2174074E+03  (-0.1945640E+03)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00004651
  eigenvalues    EBANDS =      -288.07887008
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -6.26309051 eV

  energy without entropy =       -6.26304400  energy(sigma->0) =       -6.26306725


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




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


     EDDAV:  cpu time    1.4764: real time    1.4802
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.4767: real time    1.4805

 eigenvalue-minimisations  :  2614
 total energy-change (2. order) :-0.3558421E+02  (-0.3529280E+02)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -323.66312221
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.84729614 eV

  energy without entropy =      -41.84729614  energy(sigma->0) =      -41.84729614


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




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


     EDDAV:  cpu time    1.7016: real time    1.7065
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.7019: real time    1.7068

 eigenvalue-minimisations  :  3136
 total energy-change (2. order) :-0.1126830E+01  (-0.1122603E+01)
 number of electron      20.0000000 magnetization 
 augmentation part       20.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.78995182
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.97412574 eV

  energy without entropy =      -42.97412574  energy(sigma->0) =      -42.97412574


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




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


     EDDAV:  cpu time    1.6936: real time    1.6991
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1165: real time    0.1170
    MIXING:  cpu time    0.0041: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.8146: real time    1.8208

 eigenvalue-minimisations  :  3176
 total energy-change (2. order) :-0.2250402E-01  (-0.2246935E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7702020 magnetization 

 Broyden mixing:
  rms(total) = 0.10399E+01    rms(broyden)= 0.10399E+01
  rms(prec ) = 0.10660E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -7976.95581557
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        72.22945065
  PAW double counting   =       631.17761086     -634.71614623
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -324.81245584
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -42.99662977 eV

  energy without entropy =      -42.99662977  energy(sigma->0) =      -42.99662977


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




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


    POTLOK:  cpu time    0.0648: real time    0.0652
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.7943: real time    1.7997
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1158: real time    0.1161
    MIXING:  cpu time    0.0038: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.9800: real time    1.9863

 eigenvalue-minimisations  :  3264
 total energy-change (2. order) : 0.1642554E+01  (-0.3181169E+00)
 number of electron      20.0000001 magnetization 
 augmentation part        0.7052998 magnetization 

 Broyden mixing:
  rms(total) = 0.55263E+00    rms(broyden)= 0.55262E+00
  rms(prec ) = 0.56346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6396
  1.6396

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8002.74912227
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        73.52954343
  PAW double counting   =       988.72573113     -992.64539998
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -298.29555494
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -41.35407626 eV

  energy without entropy =      -41.35407626  energy(sigma->0) =      -41.35407626


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




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


    POTLOK:  cpu time    0.0632: real time    0.0635
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    1.6749: real time    1.6800
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1152: real time    0.1156
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.8600: real time    1.8658

 eigenvalue-minimisations  :  3128
 total energy-change (2. order) : 0.3935443E+00  (-0.7268519E-01)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6904333 magnetization 

 Broyden mixing:
  rms(total) = 0.21219E+00    rms(broyden)= 0.21219E+00
  rms(prec ) = 0.21536E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7627
  1.1717  2.3537

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8022.26879497
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.49037889
  PAW double counting   =      1436.38649127    -1440.57085074
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -279.07848277
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.96053194 eV

  energy without entropy =      -40.96053194  energy(sigma->0) =      -40.96053194


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0016: real time    0.0017
     EDDAV:  cpu time    1.6912: real time    1.6956
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1136: real time    0.1139
    MIXING:  cpu time    0.0034: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.8733: real time    1.8784

 eigenvalue-minimisations  :  3200
 total energy-change (2. order) : 0.3317855E-01  (-0.9949511E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6893144 magnetization 

 Broyden mixing:
  rms(total) = 0.56399E-01    rms(broyden)= 0.56399E-01
  rms(prec ) = 0.58591E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7527
  1.1079  2.3545  1.7957

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8031.27276651
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.86065569
  PAW double counting   =      1709.46397102    -1713.73875262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -270.32118735
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92735339 eV

  energy without entropy =      -40.92735339  energy(sigma->0) =      -40.92735339


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




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


    POTLOK:  cpu time    0.0632: real time    0.0636
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    1.7229: real time    1.7272
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1158: real time    0.1161
    MIXING:  cpu time    0.0039: real time    0.0039
    --------------------------------------------
      LOOP:  cpu time    1.9078: real time    1.9127

 eigenvalue-minimisations  :  3240
 total energy-change (2. order) : 0.4529290E-02  (-0.1314371E-02)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6890400 magnetization 

 Broyden mixing:
  rms(total) = 0.11456E-01    rms(broyden)= 0.11456E-01
  rms(prec ) = 0.15418E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6371
  2.4602  1.0812  1.0812  1.9256

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8033.79135637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.85809960
  PAW double counting   =      1743.48164786    -1747.74095686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -267.81098470
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92282410 eV

  energy without entropy =      -40.92282410  energy(sigma->0) =      -40.92282410


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




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


    POTLOK:  cpu time    0.0630: real time    0.0635
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    1.7118: real time    1.7168
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1185: real time    0.1188
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.8991: real time    1.9050

 eigenvalue-minimisations  :  3198
 total energy-change (2. order) : 0.1192283E-02  (-0.9184761E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888199 magnetization 

 Broyden mixing:
  rms(total) = 0.70763E-02    rms(broyden)= 0.70763E-02
  rms(prec ) = 0.10883E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6992
  2.3706  2.3706  1.0177  1.2352  1.5019

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8035.77189351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.87546455
  PAW double counting   =      1752.44652053    -1756.70446459
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -265.84798516
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92163181 eV

  energy without entropy =      -40.92163181  energy(sigma->0) =      -40.92163181


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




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


    POTLOK:  cpu time    0.0665: real time    0.0669
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    1.6505: real time    1.6548
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1148: real time    0.1151
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.8373: real time    1.8423

 eigenvalue-minimisations  :  3062
 total energy-change (2. order) : 0.6471126E-03  (-0.1671995E-03)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6888409 magnetization 

 Broyden mixing:
  rms(total) = 0.48749E-02    rms(broyden)= 0.48749E-02
  rms(prec ) = 0.70132E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7414
  2.9838  2.5661  1.6799  1.0228  1.0977  1.0977

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8039.06588065
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.88921265
  PAW double counting   =      1747.40082413    -1751.65548870
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -262.57037849
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92098470 eV

  energy without entropy =      -40.92098470  energy(sigma->0) =      -40.92098470


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




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


    POTLOK:  cpu time    0.0641: real time    0.0645
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.6867: real time    1.6913
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1156: real time    0.1159
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.8726: real time    1.8779

 eigenvalue-minimisations  :  3152
 total energy-change (2. order) :-0.7543883E-04  (-0.5919469E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882067 magnetization 

 Broyden mixing:
  rms(total) = 0.27214E-02    rms(broyden)= 0.27214E-02
  rms(prec ) = 0.41096E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9661
  3.9976  2.6644  2.1444  1.8186  1.1009  1.1009  0.9360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8041.24389647
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90466388
  PAW double counting   =      1749.50258030    -1753.75689083
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -260.40824339
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92106014 eV

  energy without entropy =      -40.92106014  energy(sigma->0) =      -40.92106014


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




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


    POTLOK:  cpu time    0.0646: real time    0.0655
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    1.5506: real time    1.5543
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1140: real time    0.1143
    MIXING:  cpu time    0.0035: real time    0.0035
    --------------------------------------------
      LOOP:  cpu time    1.7337: real time    1.7387

 eigenvalue-minimisations  :  2768
 total energy-change (2. order) :-0.7050411E-03  (-0.1855250E-04)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6882017 magnetization 

 Broyden mixing:
  rms(total) = 0.16259E-02    rms(broyden)= 0.16259E-02
  rms(prec ) = 0.21817E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0637
  5.3010  2.4362  2.4362  1.5429  1.5429  0.9351  1.1577  1.1577

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.09639932
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90726101
  PAW double counting   =      1747.15675833    -1751.40979809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -258.56031348
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92176518 eV

  energy without entropy =      -40.92176518  energy(sigma->0) =      -40.92176518


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




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


    POTLOK:  cpu time    0.0633: real time    0.0638
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    1.6114: real time    1.6155
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1139: real time    0.1142
    MIXING:  cpu time    0.0036: real time    0.0036
    --------------------------------------------
      LOOP:  cpu time    1.7950: real time    1.7998

 eigenvalue-minimisations  :  2942
 total energy-change (2. order) :-0.3919903E-03  (-0.8553884E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881726 magnetization 

 Broyden mixing:
  rms(total) = 0.80919E-03    rms(broyden)= 0.80918E-03
  rms(prec ) = 0.11307E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2555
  6.9723  2.9887  2.3929  2.1227  1.5126  0.9465  1.1282  1.1282  1.1074

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8043.99941947
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.91023382
  PAW double counting   =      1747.23054376    -1751.48437142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.65987024
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92215717 eV

  energy without entropy =      -40.92215717  energy(sigma->0) =      -40.92215717


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




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


    POTLOK:  cpu time    0.0631: real time    0.0635
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    1.5439: real time    1.5486
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1186: real time    0.1189
    MIXING:  cpu time    0.0051: real time    0.0051
    --------------------------------------------
      LOOP:  cpu time    1.7328: real time    1.7382

 eigenvalue-minimisations  :  2792
 total energy-change (2. order) :-0.2993656E-03  (-0.3173664E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881719 magnetization 

 Broyden mixing:
  rms(total) = 0.44693E-03    rms(broyden)= 0.44692E-03
  rms(prec ) = 0.59946E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3514
  7.1637  3.8493  2.5950  2.0524  2.0524  1.5098  1.1574  1.1574  0.9433  1.0337

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.33163493
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90833763
  PAW double counting   =      1746.97780180    -1751.23152606
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.32616135
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92245654 eV

  energy without entropy =      -40.92245654  energy(sigma->0) =      -40.92245654


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




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


    POTLOK:  cpu time    0.0651: real time    0.0655
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.5059: real time    1.5105
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1137: real time    0.1145
    MIXING:  cpu time    0.0041: real time    0.0043
    --------------------------------------------
      LOOP:  cpu time    1.6901: real time    1.6961

 eigenvalue-minimisations  :  2708
 total energy-change (2. order) :-0.2527000E-03  (-0.2611132E-05)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881456 magnetization 

 Broyden mixing:
  rms(total) = 0.23020E-03    rms(broyden)= 0.23020E-03
  rms(prec ) = 0.28635E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4131
  7.9221  4.5176  2.7098  2.5709  1.9868  1.4784  1.1454  1.1454  0.9231  0.9886
  1.1561

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.48381331
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90859332
  PAW double counting   =      1747.43468381    -1751.68832991
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.17456952
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92270924 eV

  energy without entropy =      -40.92270924  energy(sigma->0) =      -40.92270924


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




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


    POTLOK:  cpu time    0.0622: real time    0.0626
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.5017: real time    1.5064
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1136: real time    0.1140
    MIXING:  cpu time    0.0037: real time    0.0037
    --------------------------------------------
      LOOP:  cpu time    1.6837: real time    1.6893

 eigenvalue-minimisations  :  2714
 total energy-change (2. order) :-0.7402562E-04  (-0.8039707E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881466 magnetization 

 Broyden mixing:
  rms(total) = 0.14234E-03    rms(broyden)= 0.14234E-03
  rms(prec ) = 0.17364E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4417
  8.0698  5.1278  2.7949  2.5412  1.9929  1.9929  1.4249  1.1657  1.1657  0.9348
  1.0092  1.0803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.51322811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90836780
  PAW double counting   =      1747.25577008    -1751.50929040
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.14512901
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92278326 eV

  energy without entropy =      -40.92278326  energy(sigma->0) =      -40.92278326


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




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


    POTLOK:  cpu time    0.0626: real time    0.0632
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    1.6030: real time   11.3745
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1176: real time    0.1205
    MIXING:  cpu time    0.0044: real time    0.0044
    --------------------------------------------
      LOOP:  cpu time    1.7897: real time   11.5647

 eigenvalue-minimisations  :  3002
 total energy-change (2. order) :-0.3069121E-04  (-0.2350944E-06)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881570 magnetization 

 Broyden mixing:
  rms(total) = 0.55380E-04    rms(broyden)= 0.55380E-04
  rms(prec ) = 0.80792E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4378
  8.1038  5.6897  2.9735  2.5654  2.5654  1.9519  1.4924  1.1622  1.1622  1.0879
  1.0879  0.9384  0.9112

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.53533748
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90820984
  PAW double counting   =      1747.22134429    -1751.47493183
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.12282514
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92281395 eV

  energy without entropy =      -40.92281395  energy(sigma->0) =      -40.92281395


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




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


    POTLOK:  cpu time    0.0646: real time    0.0652
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    1.4876: real time    1.5027
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1134: real time    0.1139
    MIXING:  cpu time    0.0038: real time    0.0038
    --------------------------------------------
      LOOP:  cpu time    1.6703: real time    1.6865

 eigenvalue-minimisations  :  2636
 total energy-change (2. order) :-0.1434375E-04  (-0.9952943E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881541 magnetization 

 Broyden mixing:
  rms(total) = 0.49733E-04    rms(broyden)= 0.49733E-04
  rms(prec ) = 0.62294E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4920
  8.1637  6.1653  3.5393  2.7627  2.5172  1.9570  1.9570  1.4672  1.1691  1.1691
  0.9384  0.9837  1.0492  1.0492

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.54770736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90823744
  PAW double counting   =      1747.19560795    -1751.44923814
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.11045455
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92282830 eV

  energy without entropy =      -40.92282830  energy(sigma->0) =      -40.92282830


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




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


    POTLOK:  cpu time    0.0634: real time    0.0639
    SETDIJ:  cpu time    0.0012: real time    0.0012
     EDDAV:  cpu time    1.4144: real time    1.4290
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1142: real time    0.1149
    MIXING:  cpu time    0.0045: real time    0.0045
    --------------------------------------------
      LOOP:  cpu time    1.5979: real time    1.6137

 eigenvalue-minimisations  :  2448
 total energy-change (2. order) :-0.8172081E-05  (-0.5013326E-07)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881517 magnetization 

 Broyden mixing:
  rms(total) = 0.19772E-04    rms(broyden)= 0.19772E-04
  rms(prec ) = 0.27166E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5205
  8.2536  6.6089  4.2245  2.8384  2.4465  2.4465  1.8686  1.4820  1.1729  1.1729
  1.1936  0.9399  0.9921  1.0834  1.0834

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.55975241
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822601
  PAW double counting   =      1747.19722652    -1751.45081994
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09844301
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92283647 eV

  energy without entropy =      -40.92283647  energy(sigma->0) =      -40.92283647


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




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


    POTLOK:  cpu time    0.0643: real time    0.0649
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.2857: real time    1.2971
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1134: real time    0.1139
    MIXING:  cpu time    0.0065: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    1.4716: real time    1.4840

 eigenvalue-minimisations  :  2182
 total energy-change (2. order) :-0.2399582E-05  (-0.5018175E-08)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881519 magnetization 

 Broyden mixing:
  rms(total) = 0.13805E-04    rms(broyden)= 0.13805E-04
  rms(prec ) = 0.17370E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5741
  8.2214  7.2515  4.7016  3.0264  2.4898  2.4898  2.0829  1.9523  1.4232  1.1616
  1.1616  1.1863  1.0993  1.0365  0.9423  0.9599

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56511118
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90820326
  PAW double counting   =      1747.20745939    -1751.46104394
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.09307278
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92283887 eV

  energy without entropy =      -40.92283887  energy(sigma->0) =      -40.92283887


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




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


    POTLOK:  cpu time    0.0639: real time    0.0644
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.2686: real time    1.2809
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1135: real time    0.1138
    MIXING:  cpu time    0.0040: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.4517: real time    1.4649

 eigenvalue-minimisations  :  2050
 total energy-change (2. order) :-0.1454393E-05  (-0.9947212E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881520 magnetization 

 Broyden mixing:
  rms(total) = 0.51143E-05    rms(broyden)= 0.51143E-05
  rms(prec ) = 0.65816E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6518
  8.2016  8.2016  5.3874  3.5793  2.7768  2.3908  2.3908  1.8422  1.4226  1.4226
  1.1632  1.1632  1.1057  1.1057  0.9367  0.9516  1.0393

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.56901568
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90821978
  PAW double counting   =      1747.21084910    -1751.46444401
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08917589
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284032 eV

  energy without entropy =      -40.92284032  energy(sigma->0) =      -40.92284032


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




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


    POTLOK:  cpu time    0.0630: real time    0.0636
    SETDIJ:  cpu time    0.0025: real time    0.0025
     EDDAV:  cpu time    1.2654: real time    1.2742
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1137: real time    0.1142
    MIXING:  cpu time    0.0041: real time    0.0041
    --------------------------------------------
      LOOP:  cpu time    1.4489: real time    1.4589

 eigenvalue-minimisations  :  2092
 total energy-change (2. order) :-0.4620326E-06  (-0.4234726E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881522 magnetization 

 Broyden mixing:
  rms(total) = 0.37239E-05    rms(broyden)= 0.37239E-05
  rms(prec ) = 0.41056E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7354
  8.8845  8.4658  5.7071  4.0516  2.8544  2.4551  2.4551  2.4433  1.8583  1.4307
  1.1617  1.1617  1.2773  1.0683  1.0683  0.9390  0.9776  0.9776

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57099764
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822733
  PAW double counting   =      1747.20918426    -1751.46278052
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08720059
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284079 eV

  energy without entropy =      -40.92284079  energy(sigma->0) =      -40.92284079


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




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


    POTLOK:  cpu time    0.0634: real time    0.0641
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.2670: real time    1.2772
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1134: real time    0.1164
    MIXING:  cpu time    0.0042: real time    0.0042
    --------------------------------------------
      LOOP:  cpu time    1.4506: real time    1.4644

 eigenvalue-minimisations  :  2092
 total energy-change (2. order) :-0.1594933E-06  (-0.1622150E-09)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881521 magnetization 

 Broyden mixing:
  rms(total) = 0.15049E-05    rms(broyden)= 0.15049E-05
  rms(prec ) = 0.15861E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6873
  9.2826  8.3403  5.8047  4.1773  2.9084  2.6854  2.4098  2.1577  1.6708  1.6708
  1.4937  1.1624  1.1624  1.1098  1.1098  1.0115  1.0115  0.9452  0.9452

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57081677
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822060
  PAW double counting   =      1747.20837643    -1751.46197032
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08737726
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284095 eV

  energy without entropy =      -40.92284095  energy(sigma->0) =      -40.92284095


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




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


    POTLOK:  cpu time    0.0632: real time    0.0646
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    1.3918: real time    1.4059
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.1140: real time    0.1144
    MIXING:  cpu time    0.0082: real time    0.0083
    --------------------------------------------
      LOOP:  cpu time    1.5790: real time    1.5949

 eigenvalue-minimisations  :  2380
 total energy-change (2. order) :-0.1780313E-07  (-0.1224480E-10)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881522 magnetization 

 Broyden mixing:
  rms(total) = 0.56567E-06    rms(broyden)= 0.56566E-06
  rms(prec ) = 0.61003E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6535
  9.4245  8.2963  5.8941  4.2270  2.9476  2.7184  2.4143  2.1181  2.1181  1.8443
  1.4647  1.1633  1.1633  1.2472  1.1215  0.9388  0.9712  0.9985  0.9991  0.9991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57072075
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822016
  PAW double counting   =      1747.20703587    -1751.46063053
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08747209
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284096 eV

  energy without entropy =      -40.92284096  energy(sigma->0) =      -40.92284096


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




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


    POTLOK:  cpu time    0.0648: real time    0.0654
    SETDIJ:  cpu time    0.0090: real time    0.0091
     EDDAV:  cpu time    1.2879: real time    1.3002
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    1.3620: real time    1.3749

 eigenvalue-minimisations  :  2044
 total energy-change (2. order) :-0.7994913E-08  (-0.3316462E-11)
 number of electron      20.0000001 magnetization 
 augmentation part        0.6881522 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         6.20643644
  Ewald energy   TEWEN  =      7335.49767365
  -Hartree energ DENC   =     -8044.57078956
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        74.90822095
  PAW double counting   =      1747.20703552    -1751.46063022
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -257.08740403
  atomic energy  EATOM  =       848.37661628
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.92284097 eV

  energy without entropy =      -40.92284097  energy(sigma->0) =      -40.92284097


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




 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 -60.2608       2 -60.2608       3 -40.9325       4 -40.9325       5 -73.0404
       6 -73.0404
 
 
 
 E-fermi :  -3.8074     XC(G=0):  -1.8208     alpha+bet : -1.4966


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.1175      2.00000
      2     -20.9128      2.00000
      3     -18.0701      2.00000
      4     -13.6267      2.00000
      5     -11.2590      2.00000
      6     -10.0542      2.00000
      7      -8.9153      2.00000
      8      -6.8746      2.00000
      9      -4.8384      2.00000
     10      -3.9353      2.00000
     11       0.3213      0.00000
     12       0.5086      0.00000
     13       1.2712      0.00000
     14       1.4821      0.00000

 k-point     2 :       0.0714    0.0000    0.0000
  band No.  band energies     occupation 
      1     -26.0184      2.00000
      2     -20.8349      2.00000
      3     -17.9940      2.00000
      4     -13.5273      2.00000
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     11       0.4433      0.00000
     12       0.6001      0.00000
     13       1.4045      0.00000
     14       1.6189      0.00000

 k-point     3 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7220      2.00000
      2     -20.6090      2.00000
      3     -17.7766      2.00000
      4     -13.2347      2.00000
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     11       0.7886      0.00000
     12       0.8630      0.00000
     13       1.8040      0.00000
     14       2.0177      0.00000

 k-point     4 :       0.2143    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.2317      2.00000
      2     -20.2679      2.00000
      3     -17.4634      2.00000
      4     -13.2339      2.00000
      5     -12.7223      2.00000
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     10      -3.8840      2.00000
     11       1.1926      0.00000
     12       1.3441      0.00000
     13       1.5792      0.00000
     14       2.4729      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.5540      2.00000
      2     -19.9186      2.00000
      3     -17.1855      2.00000
      4     -14.3528      2.00000
      5     -12.0973      2.00000
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     10      -4.0545      2.00000
     11       1.0726      0.00000
     12       2.0244      0.00000
     13       2.1006      0.00000
     14       3.4102      0.00000

 k-point     6 :       0.3571    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.7012      2.00000
      2     -19.8874      2.00000
      3     -17.0521      2.00000
      4     -14.6470      2.00000
      5     -13.1694      2.00000
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     10      -4.3959      2.00000
     11       1.1630      0.00000
     12       2.8526      0.00000
     13       3.0103      0.00000
     14       4.6177      0.00000

 k-point     7 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -22.6976      2.00000
      2     -20.5424      2.00000
      3     -16.6062      2.00000
      4     -14.5152      2.00000
      5     -14.1519      2.00000
      6     -12.3483      2.00000
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     10      -4.8507      2.00000
     11       1.6979      0.00000
     12       3.5273      0.00000
     13       3.8863      0.00000
     14       4.7016      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -21.5976      2.00000
      2     -21.5976      2.00000
      3     -15.6990      2.00000
      4     -15.6990      2.00000
      5     -13.3114      2.00000
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     10      -5.2623      2.00000
     11       2.6117      0.00000
     12       2.6117      0.00000
     13       4.8848      0.00000
     14       4.8848      0.00000

 k-point     9 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -26.1175      2.00000
      2     -20.9128      2.00000
      3     -18.0701      2.00000
      4     -13.6267      2.00000
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      8      -6.8746      2.00000
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     10      -3.9353      2.00000
     11       0.3212      0.00000
     12       0.5087      0.00000
     13       1.2655      0.00000
     14       1.4973      0.00000

 k-point    10 :       0.0714    0.5000    0.0000
  band No.  band energies     occupation 
      1     -26.0184      2.00000
      2     -20.8349      2.00000
      3     -17.9940      2.00000
      4     -13.5273      2.00000
      5     -11.2013      2.00000
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      8      -7.3054      2.00000
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     10      -3.9019      2.00000
     11       0.4432      0.00000
     12       0.6002      0.00000
     13       1.4010      0.00000
     14       1.6254      0.00000

 k-point    11 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.7220      2.00000
      2     -20.6090      2.00000
      3     -17.7766      2.00000
      4     -13.2347      2.00000
      5     -11.7755      2.00000
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      8      -8.3700      2.00000
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     10      -3.8563      2.00000
     11       0.7886      0.00000
     12       0.8631      0.00000
     13       1.8057      0.00000
     14       1.9777      0.00000

 k-point    12 :       0.2143    0.5000    0.0000
  band No.  band energies     occupation 
      1     -25.2317      2.00000
      2     -20.2679      2.00000
      3     -17.4634      2.00000
      4     -13.2339      2.00000
      5     -12.7223      2.00000
      6     -11.0191      2.00000
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     10      -3.8841      2.00000
     11       1.1926      0.00000
     12       1.3441      0.00000
     13       1.5792      0.00000
     14       2.4794      0.00000

 k-point    13 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.5540      2.00000
      2     -19.9186      2.00000
      3     -17.1855      2.00000
      4     -14.3528      2.00000
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     10      -4.0545      2.00000
     11       1.0726      0.00000
     12       2.0244      0.00000
     13       2.1006      0.00000
     14       3.4219      0.00000

 k-point    14 :       0.3571    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.7012      2.00000
      2     -19.8873      2.00000
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     10      -4.3959      2.00000
     11       1.1630      0.00000
     12       2.8526      0.00000
     13       3.0103      0.00000
     14       4.6263      0.00000

 k-point    15 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.6976      2.00000
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     11       1.6979      0.00000
     12       3.5273      0.00000
     13       3.8863      0.00000
     14       4.7016      0.00000

 k-point    16 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -21.5976      2.00000
      2     -21.5976      2.00000
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     11       2.6117      0.00000
     12       2.6117      0.00000
     13       4.8848      0.00000
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 k-point    17 :       0.0000    0.0000    0.1250
  band No.  band energies     occupation 
      1     -26.0120      2.00000
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     11       0.4195      0.00000
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     13       1.4121      0.00000
     14       1.6205      0.00000

 k-point    18 :       0.0714    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.9131      2.00000
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     11       0.5431      0.00000
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     13       1.5459      0.00000
     14       1.7589      0.00000

 k-point    19 :       0.1429    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.6174      2.00000
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     11       0.8933      0.00000
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     13       1.9448      0.00000
     14       2.1608      0.00000

 k-point    20 :       0.2143    0.0000    0.1250
  band No.  band energies     occupation 
      1     -25.1283      2.00000
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     11       1.2321      0.00000
     12       1.4547      0.00000
     13       1.8855      0.00000
     14       2.6197      0.00000

 k-point    21 :       0.2857    0.0000    0.1250
  band No.  band energies     occupation 
      1     -24.4527      2.00000
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     11       1.1569      0.00000
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     13       2.2899      0.00000
     14       3.5571      0.00000

 k-point    22 :       0.3571    0.0000    0.1250
  band No.  band energies     occupation 
      1     -23.6038      2.00000
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     10      -4.5379      2.00000
     11       1.2729      0.00000
     12       3.0712      0.00000
     13       3.1107      0.00000
     14       4.7623      0.00000

 k-point    23 :       0.4286    0.0000    0.1250
  band No.  band energies     occupation 
      1     -22.6086      2.00000
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     10      -4.9836      2.00000
     11       1.8178      0.00000
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     13       4.0341      0.00000
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 k-point    24 :       0.5000    0.0000    0.1250
  band No.  band energies     occupation 
      1     -21.5309      2.00000
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     10      -5.3673      2.00000
     11       2.7282      0.00000
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     13       4.9499      0.00000
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 k-point    25 :       0.0000    0.5000    0.1250
  band No.  band energies     occupation 
      1     -26.0120      2.00000
      2     -21.4894      2.00000
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     10      -4.0813      2.00000
     11       0.4195      0.00000
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     13       1.4091      0.00000
     14       1.6253      0.00000

 k-point    26 :       0.0714    0.5000    0.1250
  band No.  band energies     occupation 
      1     -25.9131      2.00000
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     10      -4.0488      2.00000
     11       0.5430      0.00000
     12       0.6921      0.00000
     13       1.5449      0.00000
     14       1.7556      0.00000

 k-point    27 :       0.1429    0.5000    0.1250
  band No.  band energies     occupation 
      1     -25.6174      2.00000
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      3     -17.1782      2.00000
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     10      -4.0041      2.00000
     11       0.8933      0.00000
     12       0.9582      0.00000
     13       1.9499      0.00000
     14       2.1179      0.00000

 k-point    28 :       0.2143    0.5000    0.1250
  band No.  band energies     occupation 
      1     -25.1283      2.00000
      2     -20.7858      2.00000
      3     -16.9394      2.00000
      4     -13.1087      2.00000
      5     -12.5238      2.00000
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      7      -9.8323      2.00000
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     10      -4.0310      2.00000
     11       1.2321      0.00000
     12       1.4547      0.00000
     13       1.8856      0.00000
     14       2.6238      0.00000

 k-point    29 :       0.2857    0.5000    0.1250
  band No.  band energies     occupation 
      1     -24.4527      2.00000
      2     -20.3487      2.00000
      3     -16.8732      2.00000
      4     -14.1017      2.00000
      5     -12.2983      2.00000
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      7     -10.4392      2.00000
      8      -9.5193      2.00000
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     10      -4.1995      2.00000
     11       1.1569      0.00000
     12       2.2125      0.00000
     13       2.2899      0.00000
     14       3.5662      0.00000

 k-point    30 :       0.3571    0.5000    0.1250
  band No.  band energies     occupation 
      1     -23.6038      2.00000
      2     -20.1110      2.00000
      3     -17.1373      2.00000
      4     -14.2155      2.00000
      5     -13.6514      2.00000
      6     -11.1739      2.00000
      7     -11.0806      2.00000
      8      -9.4671      2.00000
      9      -5.3039      2.00000
     10      -4.5379      2.00000
     11       1.2729      0.00000
     12       3.0712      0.00000
     13       3.1107      0.00000
     14       4.7679      0.00000

 k-point    31 :       0.4286    0.5000    0.1250
  band No.  band energies     occupation 
      1     -22.6086      2.00000
      2     -20.5517      2.00000
      3     -16.9826      2.00000
      4     -14.9940      2.00000
      5     -13.6634      2.00000
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      7     -10.4002      2.00000
      8      -9.4317      2.00000
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     10      -4.9836      2.00000
     11       1.8178      0.00000
     12       3.6158      0.00000
     13       4.0341      0.00000
     14       4.8064      0.00000

 k-point    32 :       0.5000    0.5000    0.1250
  band No.  band energies     occupation 
      1     -21.5309      2.00000
      2     -21.5309      2.00000
      3     -16.1620      2.00000
      4     -16.1620      2.00000
      5     -12.8443      2.00000
      6     -12.8443      2.00000
      7      -9.7512      2.00000
      8      -9.7512      2.00000
      9      -5.3673      2.00000
     10      -5.3673      2.00000
     11       2.7282      0.00000
     12       2.7282      0.00000
     13       4.9499      0.00000
     14       4.9499      0.00000

 k-point    33 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.6972      2.00000
      2     -22.5372      2.00000
      3     -16.2585      2.00000
      4     -12.8224      2.00000
      5     -12.2586      2.00000
      6      -9.7018      2.00000
      7      -8.8390      2.00000
      8      -7.5115      2.00000
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     10      -4.4776      2.00000
     11       0.7407      0.00000
     12       0.9320      0.00000
     13       1.8398      0.00000
     14       2.0318      0.00000

 k-point    34 :       0.0714    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.5989      2.00000
      2     -22.4484      2.00000
      3     -16.2025      2.00000
      4     -12.7333      2.00000
      5     -12.2119      2.00000
      6     -10.1894      2.00000
      7      -8.8971      2.00000
      8      -7.9406      2.00000
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     10      -4.4456      2.00000
     11       0.8679      0.00000
     12       1.0264      0.00000
     13       1.9742      0.00000
     14       2.1817      0.00000

 k-point    35 :       0.1429    0.0000    0.2500
  band No.  band energies     occupation 
      1     -25.3051      2.00000
      2     -22.1859      2.00000
      3     -16.0609      2.00000
      4     -12.4894      2.00000
      5     -12.1196      2.00000
      6     -11.3335      2.00000
      7      -9.3332      2.00000
      8      -8.6821      2.00000
      9      -5.2063      2.00000
     10      -4.3980      2.00000
     11       1.2278      0.00000
     12       1.2619      0.00000
     13       2.3675      0.00000
     14       2.5865      0.00000

 k-point    36 :       0.2143    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.8197      2.00000
      2     -21.7645      2.00000
      3     -15.9621      2.00000
      4     -12.7733      2.00000
      5     -12.2542      2.00000
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      8      -8.9921      2.00000
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     10      -4.4153      2.00000
     11       1.4223      0.00000
     12       1.7976      0.00000
     13       2.5610      0.00000
     14       3.0649      0.00000

 k-point    37 :       0.2857    0.0000    0.2500
  band No.  band energies     occupation 
      1     -24.1508      2.00000
      2     -21.2259      2.00000
      3     -16.2805      2.00000
      4     -13.4693      2.00000
      5     -13.1737      2.00000
      6     -11.3625      2.00000
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      8      -9.2678      2.00000
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     10      -4.5692      2.00000
     11       1.3602      0.00000
     12       2.5423      0.00000
     13       2.9113      0.00000
     14       3.9951      0.00000

 k-point    38 :       0.3571    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.3146      2.00000
      2     -20.7082      2.00000
      3     -17.0952      2.00000
      4     -14.5333      2.00000
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     14       4.7612      0.00000

 k-point    39 :       0.4286    0.0000    0.2500
  band No.  band energies     occupation 
      1     -22.3478      2.00000
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 k-point    40 :       0.5000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -21.3509      2.00000
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     11       2.9022      0.00000
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 k-point    41 :       0.0000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -25.6972      2.00000
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 k-point    42 :       0.0714    0.5000    0.2500
  band No.  band energies     occupation 
      1     -25.5989      2.00000
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 k-point    43 :       0.1429    0.5000    0.2500
  band No.  band energies     occupation 
      1     -25.3051      2.00000
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 k-point    44 :       0.2143    0.5000    0.2500
  band No.  band energies     occupation 
      1     -24.8197      2.00000
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 k-point    45 :       0.2857    0.5000    0.2500
  band No.  band energies     occupation 
      1     -24.1508      2.00000
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 k-point    46 :       0.3571    0.5000    0.2500
  band No.  band energies     occupation 
      1     -23.3146      2.00000
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     11       1.5030      0.00000
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 k-point    47 :       0.4286    0.5000    0.2500
  band No.  band energies     occupation 
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 k-point    48 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
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     11       2.9022      0.00000
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 k-point    49 :       0.0000    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    50 :       0.0714    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    51 :       0.1429    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    52 :       0.2143    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    53 :       0.2857    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    54 :       0.3571    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    55 :       0.4286    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    56 :       0.5000    0.0000    0.3750
  band No.  band energies     occupation 
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 k-point    57 :       0.0000    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    58 :       0.0714    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    59 :       0.1429    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    60 :       0.2143    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    61 :       0.2857    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    62 :       0.3571    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    63 :       0.4286    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    64 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
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 k-point    65 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
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 k-point    66 :       0.0714    0.0000    0.5000
  band No.  band energies     occupation 
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     11       2.1724      0.00000
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     13       2.7948      0.00000
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 k-point    67 :       0.1429    0.0000    0.5000
  band No.  band energies     occupation 
      1     -24.0817      2.00000
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     11       2.4566      0.00000
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     13       3.0587      0.00000
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 k-point    68 :       0.2143    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.6144      2.00000
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     11       2.6189      0.00000
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     13       3.4500      0.00000
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 k-point    69 :       0.2857    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.9795      2.00000
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     11       2.4946      0.00000
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     13       4.0173      0.00000
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 k-point    70 :       0.3571    0.0000    0.5000
  band No.  band energies     occupation 
      1     -22.2142      2.00000
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      3     -16.1792      2.00000
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     11       2.3879      0.00000
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     13       4.2171      0.00000
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 k-point    71 :       0.4286    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.4333      2.00000
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     11       2.3390      0.00000
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     13       4.3204      0.00000
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 k-point    72 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -21.0250      2.00000
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     11       2.3067      0.00000
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     13       4.5398      0.00000
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 k-point    73 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
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     11       2.0431      0.00000
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     13       2.6244      0.00000
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 k-point    74 :       0.0714    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.3662      2.00000
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     11       2.1724      0.00000
     12       2.1724      0.00000
     13       2.7948      0.00000
     14       2.7948      0.00000

 k-point    75 :       0.1429    0.5000    0.5000
  band No.  band energies     occupation 
      1     -24.0817      2.00000
      2     -24.0817      2.00000
      3     -13.9463      2.00000
      4     -13.9463      2.00000
      5     -10.7701      2.00000
      6     -10.7701      2.00000
      7      -9.8398      2.00000
      8      -9.8398      2.00000
      9      -5.3347      2.00000
     10      -5.3347      2.00000
     11       2.4566      0.00000
     12       2.4566      0.00000
     13       3.0587      0.00000
     14       3.0587      0.00000

 k-point    76 :       0.2143    0.5000    0.5000
  band No.  band energies     occupation 
      1     -23.6144      2.00000
      2     -23.6144      2.00000
      3     -14.0641      2.00000
      4     -14.0641      2.00000
      5     -11.6532      2.00000
      6     -11.6532      2.00000
      7      -9.8319      2.00000
      8      -9.8319      2.00000
      9      -5.2634      2.00000
     10      -5.2634      2.00000
     11       2.6189      0.00000
     12       2.6189      0.00000
     13       3.4500      0.00000
     14       3.4500      0.00000

 k-point    77 :       0.2857    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.9795      2.00000
      2     -22.9795      2.00000
      3     -14.8952      2.00000
      4     -14.8952      2.00000
      5     -11.9573      2.00000
      6     -11.9573      2.00000
      7      -9.6230      2.00000
      8      -9.6230      2.00000
      9      -5.2845      2.00000
     10      -5.2845      2.00000
     11       2.4946      0.00000
     12       2.4946      0.00000
     13       4.0173      0.00000
     14       4.0173      0.00000

 k-point    78 :       0.3571    0.5000    0.5000
  band No.  band energies     occupation 
      1     -22.2142      2.00000
      2     -22.2142      2.00000
      3     -16.1792      2.00000
      4     -16.1792      2.00000
      5     -11.6926      2.00000
      6     -11.6926      2.00000
      7      -9.4303      2.00000
      8      -9.4303      2.00000
      9      -5.4190      2.00000
     10      -5.4190      2.00000
     11       2.3879      0.00000
     12       2.3879      0.00000
     13       4.2171      0.00000
     14       4.2171      0.00000

 k-point    79 :       0.4286    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.4333      2.00000
      2     -21.4333      2.00000
      3     -17.3610      2.00000
      4     -17.3610      2.00000
      5     -11.3348      2.00000
      6     -11.3348      2.00000
      7      -9.3322      2.00000
      8      -9.3322      2.00000
      9      -5.5876      2.00000
     10      -5.5876      2.00000
     11       2.3390      0.00000
     12       2.3390      0.00000
     13       4.3204      0.00000
     14       4.3204      0.00000

 k-point    80 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -21.0250      2.00000
      2     -21.0250      2.00000
      3     -17.9126      2.00000
      4     -17.9126      2.00000
      5     -11.1710      2.00000
      6     -11.1710      2.00000
      7      -9.3153      2.00000
      8      -9.3153      2.00000
      9      -5.6630      2.00000
     10      -5.6630      2.00000
     11       2.3067      0.00000
     12       2.3067      0.00000
     13       4.5398      0.00000
     14       4.5398      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
 10.329  13.739  -0.006  -0.002   0.000   0.018   0.005  -0.000
 13.739  18.274  -0.008  -0.002   0.000   0.023   0.007  -0.000
 -0.006  -0.008  -4.457   0.003   0.000   8.729  -0.005  -0.000
 -0.002  -0.002   0.003  -4.465  -0.000  -0.005   8.745   0.000
  0.000   0.000   0.000  -0.000  -4.466  -0.000   0.000   8.746
  0.018   0.023   8.729  -0.005  -0.000 -19.240   0.010   0.000
  0.005   0.007  -0.005   8.745   0.000   0.010 -19.273  -0.000
 -0.000  -0.000  -0.000   0.000   8.746   0.000  -0.000 -19.274
 total augmentation occupancy for first ion, spin component:           1
  7.192  -3.169  -0.112   0.007   0.000  -0.039  -0.005   0.000
 -3.169   1.498   0.155   0.024   0.000   0.029   0.005   0.000
 -0.112   0.155   1.600   0.031   0.000   0.126  -0.004   0.000
  0.007   0.024   0.031   1.447   0.000  -0.004   0.132   0.000
  0.000   0.000   0.000   0.000   1.493   0.000   0.000   0.137
 -0.039   0.029   0.126  -0.004   0.000   0.011  -0.001   0.000
 -0.005   0.005  -0.004   0.132   0.000  -0.001   0.014   0.000
  0.000   0.000   0.000   0.000   0.137   0.000   0.000   0.015


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


    CHARGE:  cpu time    0.1156: real time    0.1160
    FORLOC:  cpu time    0.0071: real time    0.0072
    FORNL :  cpu time    0.0629: real time    0.0632
    STRESS:  cpu time    0.7302: real time    0.7337
    FORCOR:  cpu time    0.0700: real time    0.0732
    FORHAR:  cpu time    0.0209: real time    0.0210
    MIXING:  cpu time    0.0059: real time    0.0060
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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)   -0.41904

 E6    (eV) :    -0.3034
 E8    (eV) :    -0.1156
 % E8        : 27.60
    FORVDW:  cpu time    0.0236: real time    0.0256

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     6.20644     6.20644     6.20644
  Ewald    7981.31857 -8595.62282  7949.80166    -0.00000     0.00000    -0.00000
  Hartree  7980.39195 -7908.21645  7972.39526    -0.00000     0.00000     0.00000
  E(xc)     -79.46294   -80.34672   -79.46321    -0.00000     0.00000     0.00000
  Local  -16181.63582 16248.44081-16147.99927     0.00000    -0.00000     0.00000
  n-local   -35.75666   -43.42300   -36.18278    -0.00000     0.00000     0.27061
  augment     1.21667     2.43130     1.36903     0.00000    -0.00000     0.00000
  Kinetic   327.25125   369.56931   333.40542     0.00000    -0.00000    -1.82577
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.42344    -0.06753    -0.42703     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.89399    -1.02866    -0.89447     0.00000     0.00000     0.00000
  in kB      -4.99174    -5.74368    -4.99442     0.00000     0.00000     0.00000
  external pressure =       -5.24 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      286.94
      direct lattice vectors                 reciprocal lattice vectors
     2.379539967  0.000000000  0.000000000     0.420249298  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.019559860     0.000000000  0.000000000  0.248783458

  length of vectors
     2.379539967 30.000000000  4.019559860     0.420249298  0.033333333  0.248783458


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.304E-08 -.212E+03 -.748E+01   -.666E-07 0.218E+03 0.933E+01   -.323E-17 -.566E+01 -.177E+01   -.249E-14 0.389E-05 0.190E-05
   0.529E-07 0.212E+03 -.748E+01   0.666E-07 -.218E+03 0.933E+01   -.805E-18 0.566E+01 -.177E+01   0.460E-14 -.389E-05 0.190E-05
   0.637E-10 -.170E+03 -.102E+02   -.141E-08 0.175E+03 0.114E+02   0.289E-19 -.526E+01 -.129E+01   -.117E-15 -.166E-05 -.136E-06
   0.222E-07 0.170E+03 -.102E+02   0.141E-08 -.175E+03 0.114E+02   0.492E-20 0.526E+01 -.129E+01   -.518E-16 0.166E-05 -.136E-06
   0.165E-08 -.219E+03 0.131E+02   -.701E-07 0.243E+03 -.208E+02   -.206E-17 -.239E+02 0.770E+01   -.555E-15 -.519E-05 -.515E-06
   0.167E-06 0.219E+03 0.131E+02   0.701E-07 -.243E+03 -.208E+02   0.231E-17 0.239E+02 0.770E+01   -.363E-14 0.519E-05 -.515E-06
 -----------------------------------------------------------------------------------------------
   0.246E-06 0.502E-05 -.927E+01   0.118E-13 0.284E-13 -.355E-14   -.376E-17 0.355E-14 0.927E+01   -.225E-14 -.175E-11 0.249E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.38443      2.34553         0.000000      0.159285      0.071942
      1.18977     29.61557      0.33575        -0.000000     -0.159285      0.071942
      0.00000      1.47913      2.60717        -0.000000     -0.325741     -0.073366
      1.18977     28.52087      0.59739        -0.000000      0.325741     -0.073366
      0.00000      0.28453      0.86320        -0.000000     -0.228308      0.001424
      1.18977     29.71547      2.87298         0.000000      0.228308      0.001424
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000005     -0.000076


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -41.34188433 eV

  energy  without entropy=      -41.34188433  energy(sigma->0) =      -41.34188433
  enthalpy is  TOTEN    =       -41.34170523 eV   P V=        0.00017909



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


    POTLOK:  cpu time    0.0686: real time    0.0690


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


     LOOP+:  cpu time   45.3031: real time   55.3108
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    91611. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      28964. kBytes
   fftplans  :       5662. kBytes
   grid      :      10120. kBytes
   one-center:          3. kBytes
   wavefun   :      16862. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       47.298
                            User time (sec):       46.497
                          System time (sec):        0.801
                         Elapsed time (sec):       57.479
  
                   Maximum memory used (kb):      139620.
                   Average memory used (kb):           0.
  
                          Minor page faults:        53371
                          Major page faults:            0
                 Voluntary context switches:         1861
