 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  20:15:49
 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  0.576  0.900  0.984-   5 1.12  12 1.45   9 1.47  10 1.48
   2  0.076  0.076  0.024-   6 1.12  11 1.45  10 1.47   9 1.48
   3  0.576  0.400  0.024-   7 1.12  10 1.45  11 1.47  12 1.48
   4  0.076  0.576  0.984-   8 1.12   9 1.45  12 1.47  11 1.48
   5  0.653  0.999  0.951-   1 1.12
   6  0.153  0.977  0.057-   2 1.12
   7  0.653  0.499  0.057-   3 1.12
   8  0.152  0.477  0.951-   4 1.12
   9  0.209  0.890  0.987-   4 1.45   1 1.47   2 1.48
  10  0.709  0.086  0.022-   3 1.45   2 1.47   1 1.48
  11  0.209  0.390  0.022-   2 1.45   3 1.47   4 1.48
  12  0.709  0.586  0.987-   1 1.45   4 1.47   3 1.48
 
  LATTYP: Found a simple orthorhombic cell.
 ALAT       =     4.0010948181
 B/A-ratio  =     1.0768179439
 C/A-ratio  =     7.4979477778
  
  Lattice vectors:
  
 A1 = (   4.0010948181,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,   4.3084506953,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,  30.0000000000)


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The static configuration has the point symmetry C_1 .


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  1 space group operations
 (whereof  1 operations were pure point group operations)
 out of a pool of  8 trial point group operations.


The dynamic configuration has the point symmetry C_1 .


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found    100 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  0.071429  0.000000      2.000000
  0.071429  0.071429  0.000000      2.000000
  0.142857  0.071429  0.000000      2.000000
  0.214286  0.071429  0.000000      2.000000
  0.285714  0.071429  0.000000      2.000000
  0.357143  0.071429  0.000000      2.000000
  0.428571  0.071429  0.000000      2.000000
  0.500000  0.071429  0.000000      2.000000
 -0.428571  0.071429  0.000000      2.000000
 -0.357143  0.071429  0.000000      2.000000
 -0.285714  0.071429  0.000000      2.000000
 -0.214286  0.071429  0.000000      2.000000
 -0.142857  0.071429  0.000000      2.000000
 -0.071429  0.071429  0.000000      2.000000
  0.000000  0.142857  0.000000      2.000000
  0.071429  0.142857  0.000000      2.000000
  0.142857  0.142857  0.000000      2.000000
  0.214286  0.142857  0.000000      2.000000
  0.285714  0.142857  0.000000      2.000000
  0.357143  0.142857  0.000000      2.000000
  0.428571  0.142857  0.000000      2.000000
  0.500000  0.142857  0.000000      2.000000
 -0.428571  0.142857  0.000000      2.000000
 -0.357143  0.142857  0.000000      2.000000
 -0.285714  0.142857  0.000000      2.000000
 -0.214286  0.142857  0.000000      2.000000
 -0.142857  0.142857  0.000000      2.000000
 -0.071429  0.142857  0.000000      2.000000
  0.000000  0.214286  0.000000      2.000000
  0.071429  0.214286  0.000000      2.000000
  0.142857  0.214286  0.000000      2.000000
  0.214286  0.214286  0.000000      2.000000
  0.285714  0.214286  0.000000      2.000000
  0.357143  0.214286  0.000000      2.000000
  0.428571  0.214286  0.000000      2.000000
  0.500000  0.214286  0.000000      2.000000
 -0.428571  0.214286  0.000000      2.000000
 -0.357143  0.214286  0.000000      2.000000
 -0.285714  0.214286  0.000000      2.000000
 -0.214286  0.214286  0.000000      2.000000
 -0.142857  0.214286  0.000000      2.000000
 -0.071429  0.214286  0.000000      2.000000
  0.000000  0.285714  0.000000      2.000000
  0.071429  0.285714  0.000000      2.000000
  0.142857  0.285714  0.000000      2.000000
  0.214286  0.285714  0.000000      2.000000
  0.285714  0.285714  0.000000      2.000000
  0.357143  0.285714  0.000000      2.000000
  0.428571  0.285714  0.000000      2.000000
  0.500000  0.285714  0.000000      2.000000
 -0.428571  0.285714  0.000000      2.000000
 -0.357143  0.285714  0.000000      2.000000
 -0.285714  0.285714  0.000000      2.000000
 -0.214286  0.285714  0.000000      2.000000
 -0.142857  0.285714  0.000000      2.000000
 -0.071429  0.285714  0.000000      2.000000
  0.000000  0.357143  0.000000      2.000000
  0.071429  0.357143  0.000000      2.000000
  0.142857  0.357143  0.000000      2.000000
  0.214286  0.357143  0.000000      2.000000
  0.285714  0.357143  0.000000      2.000000
  0.357143  0.357143  0.000000      2.000000
  0.428571  0.357143  0.000000      2.000000
  0.500000  0.357143  0.000000      2.000000
 -0.428571  0.357143  0.000000      2.000000
 -0.357143  0.357143  0.000000      2.000000
 -0.285714  0.357143  0.000000      2.000000
 -0.214286  0.357143  0.000000      2.000000
 -0.142857  0.357143  0.000000      2.000000
 -0.071429  0.357143  0.000000      2.000000
  0.000000  0.428571  0.000000      2.000000
  0.071429  0.428571  0.000000      2.000000
  0.142857  0.428571  0.000000      2.000000
  0.214286  0.428571  0.000000      2.000000
  0.285714  0.428571  0.000000      2.000000
  0.357143  0.428571  0.000000      2.000000
  0.428571  0.428571  0.000000      2.000000
  0.500000  0.428571  0.000000      2.000000
 -0.428571  0.428571  0.000000      2.000000
 -0.357143  0.428571  0.000000      2.000000
 -0.285714  0.428571  0.000000      2.000000
 -0.214286  0.428571  0.000000      2.000000
 -0.142857  0.428571  0.000000      2.000000
 -0.071429  0.428571  0.000000      2.000000
  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
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.017852  0.000000  0.000000      2.000000
  0.035705  0.000000  0.000000      2.000000
  0.053557  0.000000  0.000000      2.000000
  0.071409  0.000000  0.000000      2.000000
  0.089261  0.000000  0.000000      2.000000
  0.107114  0.000000  0.000000      2.000000
  0.124966  0.000000  0.000000      1.000000
  0.000000  0.016579  0.000000      2.000000
  0.017852  0.016579  0.000000      2.000000
  0.035705  0.016579  0.000000      2.000000
  0.053557  0.016579  0.000000      2.000000
  0.071409  0.016579  0.000000      2.000000
  0.089261  0.016579  0.000000      2.000000
  0.107114  0.016579  0.000000      2.000000
  0.124966  0.016579  0.000000      2.000000
 -0.107114  0.016579  0.000000      2.000000
 -0.089261  0.016579  0.000000      2.000000
 -0.071409  0.016579  0.000000      2.000000
 -0.053557  0.016579  0.000000      2.000000
 -0.035705  0.016579  0.000000      2.000000
 -0.017852  0.016579  0.000000      2.000000
  0.000000  0.033157  0.000000      2.000000
  0.017852  0.033157  0.000000      2.000000
  0.035705  0.033157  0.000000      2.000000
  0.053557  0.033157  0.000000      2.000000
  0.071409  0.033157  0.000000      2.000000
  0.089261  0.033157  0.000000      2.000000
  0.107114  0.033157  0.000000      2.000000
  0.124966  0.033157  0.000000      2.000000
 -0.107114  0.033157  0.000000      2.000000
 -0.089261  0.033157  0.000000      2.000000
 -0.071409  0.033157  0.000000      2.000000
 -0.053557  0.033157  0.000000      2.000000
 -0.035705  0.033157  0.000000      2.000000
 -0.017852  0.033157  0.000000      2.000000
  0.000000  0.049736  0.000000      2.000000
  0.017852  0.049736  0.000000      2.000000
  0.035705  0.049736  0.000000      2.000000
  0.053557  0.049736  0.000000      2.000000
  0.071409  0.049736  0.000000      2.000000
  0.089261  0.049736  0.000000      2.000000
  0.107114  0.049736  0.000000      2.000000
  0.124966  0.049736  0.000000      2.000000
 -0.107114  0.049736  0.000000      2.000000
 -0.089261  0.049736  0.000000      2.000000
 -0.071409  0.049736  0.000000      2.000000
 -0.053557  0.049736  0.000000      2.000000
 -0.035705  0.049736  0.000000      2.000000
 -0.017852  0.049736  0.000000      2.000000
  0.000000  0.066315  0.000000      2.000000
  0.017852  0.066315  0.000000      2.000000
  0.035705  0.066315  0.000000      2.000000
  0.053557  0.066315  0.000000      2.000000
  0.071409  0.066315  0.000000      2.000000
  0.089261  0.066315  0.000000      2.000000
  0.107114  0.066315  0.000000      2.000000
  0.124966  0.066315  0.000000      2.000000
 -0.107114  0.066315  0.000000      2.000000
 -0.089261  0.066315  0.000000      2.000000
 -0.071409  0.066315  0.000000      2.000000
 -0.053557  0.066315  0.000000      2.000000
 -0.035705  0.066315  0.000000      2.000000
 -0.017852  0.066315  0.000000      2.000000
  0.000000  0.082894  0.000000      2.000000
  0.017852  0.082894  0.000000      2.000000
  0.035705  0.082894  0.000000      2.000000
  0.053557  0.082894  0.000000      2.000000
  0.071409  0.082894  0.000000      2.000000
  0.089261  0.082894  0.000000      2.000000
  0.107114  0.082894  0.000000      2.000000
  0.124966  0.082894  0.000000      2.000000
 -0.107114  0.082894  0.000000      2.000000
 -0.089261  0.082894  0.000000      2.000000
 -0.071409  0.082894  0.000000      2.000000
 -0.053557  0.082894  0.000000      2.000000
 -0.035705  0.082894  0.000000      2.000000
 -0.017852  0.082894  0.000000      2.000000
  0.000000  0.099472  0.000000      2.000000
  0.017852  0.099472  0.000000      2.000000
  0.035705  0.099472  0.000000      2.000000
  0.053557  0.099472  0.000000      2.000000
  0.071409  0.099472  0.000000      2.000000
  0.089261  0.099472  0.000000      2.000000
  0.107114  0.099472  0.000000      2.000000
  0.124966  0.099472  0.000000      2.000000
 -0.107114  0.099472  0.000000      2.000000
 -0.089261  0.099472  0.000000      2.000000
 -0.071409  0.099472  0.000000      2.000000
 -0.053557  0.099472  0.000000      2.000000
 -0.035705  0.099472  0.000000      2.000000
 -0.017852  0.099472  0.000000      2.000000
  0.000000  0.116051  0.000000      1.000000
  0.017852  0.116051  0.000000      2.000000
  0.035705  0.116051  0.000000      2.000000
  0.053557  0.116051  0.000000      2.000000
  0.071409  0.116051  0.000000      2.000000
  0.089261  0.116051  0.000000      2.000000
  0.107114  0.116051  0.000000      2.000000
  0.124966  0.116051  0.000000      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =    100   k-points in BZ     NKDIM =    100   number of bands    NBANDS=     28
   number of dos      NEDOS =    301   number of ions     NIONS =     12
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 448000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10858
   dimension x,y,z NGX =    40 NGY =   40 NGZ =  280
   dimension x,y,z NGXF=    80 NGYF=   80 NGZF=  560
   support grid    NGXF=    80 NGYF=   80 NGZF=  560
   ions per type =               4   4   4
   NGX,Y,Z   is equivalent  to a cutoff of  16.62, 15.43, 15.52 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  33.24, 30.87, 31.03 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  findsym-output                          

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.   9.23  9.94 69.19*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=  -0.366E-27a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  12.01  1.00 14.00
  Ionic Valenz
   ZVAL   =   4.00  1.00  5.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      40.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.89E-10  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      43.10       290.83
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.697516  1.318115  6.619631  0.486529
  Thomas-Fermi vector in A             =   1.780865
 
 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


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

 Exchange correlation treatment:
   GGA     =    --    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field



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


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


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


  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.005
   0.01785226  0.00000000  0.00000000       0.010
   0.03570451  0.00000000  0.00000000       0.010
   0.05355677  0.00000000  0.00000000       0.010
   0.07140903  0.00000000  0.00000000       0.010
   0.08926128  0.00000000  0.00000000       0.010
   0.10711354  0.00000000  0.00000000       0.010
   0.12496580  0.00000000  0.00000000       0.005
   0.00000000  0.01657871  0.00000000       0.010
   0.01785226  0.01657871  0.00000000       0.010
   0.03570451  0.01657871  0.00000000       0.010
   0.05355677  0.01657871  0.00000000       0.010
   0.07140903  0.01657871  0.00000000       0.010
   0.08926128  0.01657871  0.00000000       0.010
   0.10711354  0.01657871  0.00000000       0.010
   0.12496580  0.01657871  0.00000000       0.010
  -0.10711354  0.01657871  0.00000000       0.010
  -0.08926128  0.01657871  0.00000000       0.010
  -0.07140903  0.01657871  0.00000000       0.010
  -0.05355677  0.01657871  0.00000000       0.010
  -0.03570451  0.01657871  0.00000000       0.010
  -0.01785226  0.01657871  0.00000000       0.010
   0.00000000  0.03315743  0.00000000       0.010
   0.01785226  0.03315743  0.00000000       0.010
   0.03570451  0.03315743  0.00000000       0.010
   0.05355677  0.03315743  0.00000000       0.010
   0.07140903  0.03315743  0.00000000       0.010
   0.08926128  0.03315743  0.00000000       0.010
   0.10711354  0.03315743  0.00000000       0.010
   0.12496580  0.03315743  0.00000000       0.010
  -0.10711354  0.03315743  0.00000000       0.010
  -0.08926128  0.03315743  0.00000000       0.010
  -0.07140903  0.03315743  0.00000000       0.010
  -0.05355677  0.03315743  0.00000000       0.010
  -0.03570451  0.03315743  0.00000000       0.010
  -0.01785226  0.03315743  0.00000000       0.010
   0.00000000  0.04973614  0.00000000       0.010
   0.01785226  0.04973614  0.00000000       0.010
   0.03570451  0.04973614  0.00000000       0.010
   0.05355677  0.04973614  0.00000000       0.010
   0.07140903  0.04973614  0.00000000       0.010
   0.08926128  0.04973614  0.00000000       0.010
   0.10711354  0.04973614  0.00000000       0.010
   0.12496580  0.04973614  0.00000000       0.010
  -0.10711354  0.04973614  0.00000000       0.010
  -0.08926128  0.04973614  0.00000000       0.010
  -0.07140903  0.04973614  0.00000000       0.010
  -0.05355677  0.04973614  0.00000000       0.010
  -0.03570451  0.04973614  0.00000000       0.010
  -0.01785226  0.04973614  0.00000000       0.010
   0.00000000  0.06631486  0.00000000       0.010
   0.01785226  0.06631486  0.00000000       0.010
   0.03570451  0.06631486  0.00000000       0.010
   0.05355677  0.06631486  0.00000000       0.010
   0.07140903  0.06631486  0.00000000       0.010
   0.08926128  0.06631486  0.00000000       0.010
   0.10711354  0.06631486  0.00000000       0.010
   0.12496580  0.06631486  0.00000000       0.010
  -0.10711354  0.06631486  0.00000000       0.010
  -0.08926128  0.06631486  0.00000000       0.010
  -0.07140903  0.06631486  0.00000000       0.010
  -0.05355677  0.06631486  0.00000000       0.010
  -0.03570451  0.06631486  0.00000000       0.010
  -0.01785226  0.06631486  0.00000000       0.010
   0.00000000  0.08289357  0.00000000       0.010
   0.01785226  0.08289357  0.00000000       0.010
   0.03570451  0.08289357  0.00000000       0.010
   0.05355677  0.08289357  0.00000000       0.010
   0.07140903  0.08289357  0.00000000       0.010
   0.08926128  0.08289357  0.00000000       0.010
   0.10711354  0.08289357  0.00000000       0.010
   0.12496580  0.08289357  0.00000000       0.010
  -0.10711354  0.08289357  0.00000000       0.010
  -0.08926128  0.08289357  0.00000000       0.010
  -0.07140903  0.08289357  0.00000000       0.010
  -0.05355677  0.08289357  0.00000000       0.010
  -0.03570451  0.08289357  0.00000000       0.010
  -0.01785226  0.08289357  0.00000000       0.010
   0.00000000  0.09947228  0.00000000       0.010
   0.01785226  0.09947228  0.00000000       0.010
   0.03570451  0.09947228  0.00000000       0.010
   0.05355677  0.09947228  0.00000000       0.010
   0.07140903  0.09947228  0.00000000       0.010
   0.08926128  0.09947228  0.00000000       0.010
   0.10711354  0.09947228  0.00000000       0.010
   0.12496580  0.09947228  0.00000000       0.010
  -0.10711354  0.09947228  0.00000000       0.010
  -0.08926128  0.09947228  0.00000000       0.010
  -0.07140903  0.09947228  0.00000000       0.010
  -0.05355677  0.09947228  0.00000000       0.010
  -0.03570451  0.09947228  0.00000000       0.010
  -0.01785226  0.09947228  0.00000000       0.010
   0.00000000  0.11605100  0.00000000       0.005
   0.01785226  0.11605100  0.00000000       0.010
   0.03570451  0.11605100  0.00000000       0.010
   0.05355677  0.11605100  0.00000000       0.010
   0.07140903  0.11605100  0.00000000       0.010
   0.08926128  0.11605100  0.00000000       0.010
   0.10711354  0.11605100  0.00000000       0.010
   0.12496580  0.11605100  0.00000000       0.005
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.005
   0.07142857  0.00000000  0.00000000       0.010
   0.14285714  0.00000000  0.00000000       0.010
   0.21428571  0.00000000  0.00000000       0.010
   0.28571429  0.00000000  0.00000000       0.010
   0.35714286  0.00000000  0.00000000       0.010
   0.42857143  0.00000000  0.00000000       0.010
   0.50000000  0.00000000  0.00000000       0.005
   0.00000000  0.07142857  0.00000000       0.010
   0.07142857  0.07142857  0.00000000       0.010
   0.14285714  0.07142857  0.00000000       0.010
   0.21428571  0.07142857  0.00000000       0.010
   0.28571429  0.07142857  0.00000000       0.010
   0.35714286  0.07142857  0.00000000       0.010
   0.42857143  0.07142857  0.00000000       0.010
   0.50000000  0.07142857  0.00000000       0.010
  -0.42857143  0.07142857  0.00000000       0.010
  -0.35714286  0.07142857  0.00000000       0.010
  -0.28571429  0.07142857  0.00000000       0.010
  -0.21428571  0.07142857  0.00000000       0.010
  -0.14285714  0.07142857  0.00000000       0.010
  -0.07142857  0.07142857  0.00000000       0.010
   0.00000000  0.14285714  0.00000000       0.010
   0.07142857  0.14285714  0.00000000       0.010
   0.14285714  0.14285714  0.00000000       0.010
   0.21428571  0.14285714  0.00000000       0.010
   0.28571429  0.14285714  0.00000000       0.010
   0.35714286  0.14285714  0.00000000       0.010
   0.42857143  0.14285714  0.00000000       0.010
   0.50000000  0.14285714  0.00000000       0.010
  -0.42857143  0.14285714  0.00000000       0.010
  -0.35714286  0.14285714  0.00000000       0.010
  -0.28571429  0.14285714  0.00000000       0.010
  -0.21428571  0.14285714  0.00000000       0.010
  -0.14285714  0.14285714  0.00000000       0.010
  -0.07142857  0.14285714  0.00000000       0.010
   0.00000000  0.21428571  0.00000000       0.010
   0.07142857  0.21428571  0.00000000       0.010
   0.14285714  0.21428571  0.00000000       0.010
   0.21428571  0.21428571  0.00000000       0.010
   0.28571429  0.21428571  0.00000000       0.010
   0.35714286  0.21428571  0.00000000       0.010
   0.42857143  0.21428571  0.00000000       0.010
   0.50000000  0.21428571  0.00000000       0.010
  -0.42857143  0.21428571  0.00000000       0.010
  -0.35714286  0.21428571  0.00000000       0.010
  -0.28571429  0.21428571  0.00000000       0.010
  -0.21428571  0.21428571  0.00000000       0.010
  -0.14285714  0.21428571  0.00000000       0.010
  -0.07142857  0.21428571  0.00000000       0.010
   0.00000000  0.28571429  0.00000000       0.010
   0.07142857  0.28571429  0.00000000       0.010
   0.14285714  0.28571429  0.00000000       0.010
   0.21428571  0.28571429  0.00000000       0.010
   0.28571429  0.28571429  0.00000000       0.010
   0.35714286  0.28571429  0.00000000       0.010
   0.42857143  0.28571429  0.00000000       0.010
   0.50000000  0.28571429  0.00000000       0.010
  -0.42857143  0.28571429  0.00000000       0.010
  -0.35714286  0.28571429  0.00000000       0.010
  -0.28571429  0.28571429  0.00000000       0.010
  -0.21428571  0.28571429  0.00000000       0.010
  -0.14285714  0.28571429  0.00000000       0.010
  -0.07142857  0.28571429  0.00000000       0.010
   0.00000000  0.35714286  0.00000000       0.010
   0.07142857  0.35714286  0.00000000       0.010
   0.14285714  0.35714286  0.00000000       0.010
   0.21428571  0.35714286  0.00000000       0.010
   0.28571429  0.35714286  0.00000000       0.010
   0.35714286  0.35714286  0.00000000       0.010
   0.42857143  0.35714286  0.00000000       0.010
   0.50000000  0.35714286  0.00000000       0.010
  -0.42857143  0.35714286  0.00000000       0.010
  -0.35714286  0.35714286  0.00000000       0.010
  -0.28571429  0.35714286  0.00000000       0.010
  -0.21428571  0.35714286  0.00000000       0.010
  -0.14285714  0.35714286  0.00000000       0.010
  -0.07142857  0.35714286  0.00000000       0.010
   0.00000000  0.42857143  0.00000000       0.010
   0.07142857  0.42857143  0.00000000       0.010
   0.14285714  0.42857143  0.00000000       0.010
   0.21428571  0.42857143  0.00000000       0.010
   0.28571429  0.42857143  0.00000000       0.010
   0.35714286  0.42857143  0.00000000       0.010
   0.42857143  0.42857143  0.00000000       0.010
   0.50000000  0.42857143  0.00000000       0.010
  -0.42857143  0.42857143  0.00000000       0.010
  -0.35714286  0.42857143  0.00000000       0.010
  -0.28571429  0.42857143  0.00000000       0.010
  -0.21428571  0.42857143  0.00000000       0.010
  -0.14285714  0.42857143  0.00000000       0.010
  -0.07142857  0.42857143  0.00000000       0.010
   0.00000000  0.50000000  0.00000000       0.005
   0.07142857  0.50000000  0.00000000       0.010
   0.14285714  0.50000000  0.00000000       0.010
   0.21428571  0.50000000  0.00000000       0.010
   0.28571429  0.50000000  0.00000000       0.010
   0.35714286  0.50000000  0.00000000       0.010
   0.42857143  0.50000000  0.00000000       0.010
   0.50000000  0.50000000  0.00000000       0.005
 
 position of ions in fractional coordinates (direct lattice) 
   0.57638799  0.89975267  0.98413050
   0.07647857  0.07627614  0.02432077
   0.57643398  0.39973604  0.02431133
   0.07637035  0.57629277  0.98409597
   0.65264712  0.99912273  0.95117790
   0.15310085  0.97729601  0.05730163
   0.65288155  0.49900118  0.05727493
   0.15244607  0.47729268  0.95110257
   0.20865589  0.88985398  0.98681207
   0.70874626  0.08612980  0.02164707
   0.20872537  0.38984478  0.02160153
   0.70864354  0.58614898  0.98679793
 
 position of ions in cartesian coordinates  (Angst):
   2.30618300  3.87654000 29.52391500
   0.30599800  0.32863200  0.72962300
   2.30636700  1.72224300  0.72934000
   0.30556500  2.48292900 29.52287900
   2.61130300  4.30467100 28.53533700
   0.61257100  4.21063170  1.71904900
   2.61224100  2.14992200  1.71824800
   0.60995118  2.05639200 28.53307700
   0.83485200  3.83389200 29.60436200
   2.83576100  0.37108600  0.64941200
   0.83513000  1.67962700  0.64804600
   2.83535000  2.52539400 29.60393800
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   26527
 k-point  2 :   0.0714 0.0000 0.0000  plane waves:   26543
 k-point  3 :   0.1429 0.0000 0.0000  plane waves:   26559
 k-point  4 :   0.2143 0.0000 0.0000  plane waves:   26537
 k-point  5 :   0.2857 0.0000 0.0000  plane waves:   26538
 k-point  6 :   0.3571 0.0000 0.0000  plane waves:   26536
 k-point  7 :   0.4286 0.0000 0.0000  plane waves:   26490
 k-point  8 :   0.5000 0.0000 0.0000  plane waves:   26462
 k-point  9 :   0.0000 0.0714 0.0000  plane waves:   26574
 k-point 10 :   0.0714 0.0714 0.0000  plane waves:   26551
 k-point 11 :   0.1429 0.0714 0.0000  plane waves:   26545
 k-point 12 :   0.2143 0.0714 0.0000  plane waves:   26526
 k-point 13 :   0.2857 0.0714 0.0000  plane waves:   26527
 k-point 14 :   0.3571 0.0714 0.0000  plane waves:   26526
 k-point 15 :   0.4286 0.0714 0.0000  plane waves:   26505
 k-point 16 :   0.5000 0.0714 0.0000  plane waves:   26502
 k-point 17 :  -0.4286 0.0714 0.0000  plane waves:   26505
 k-point 18 :  -0.3571 0.0714 0.0000  plane waves:   26526
 k-point 19 :  -0.2857 0.0714 0.0000  plane waves:   26527
 k-point 20 :  -0.2143 0.0714 0.0000  plane waves:   26526
 k-point 21 :  -0.1429 0.0714 0.0000  plane waves:   26545
 k-point 22 :  -0.0714 0.0714 0.0000  plane waves:   26551
 k-point 23 :   0.0000 0.1429 0.0000  plane waves:   26600
 k-point 24 :   0.0714 0.1429 0.0000  plane waves:   26567
 k-point 25 :   0.1429 0.1429 0.0000  plane waves:   26564
 k-point 26 :   0.2143 0.1429 0.0000  plane waves:   26561
 k-point 27 :   0.2857 0.1429 0.0000  plane waves:   26540
 k-point 28 :   0.3571 0.1429 0.0000  plane waves:   26535
 k-point 29 :   0.4286 0.1429 0.0000  plane waves:   26536
 k-point 30 :   0.5000 0.1429 0.0000  plane waves:   26542
 k-point 31 :  -0.4286 0.1429 0.0000  plane waves:   26536
 k-point 32 :  -0.3571 0.1429 0.0000  plane waves:   26535
 k-point 33 :  -0.2857 0.1429 0.0000  plane waves:   26540
 k-point 34 :  -0.2143 0.1429 0.0000  plane waves:   26561
 k-point 35 :  -0.1429 0.1429 0.0000  plane waves:   26564
 k-point 36 :  -0.0714 0.1429 0.0000  plane waves:   26567
 k-point 37 :   0.0000 0.2143 0.0000  plane waves:   26606
 k-point 38 :   0.0714 0.2143 0.0000  plane waves:   26603
 k-point 39 :   0.1429 0.2143 0.0000  plane waves:   26558
 k-point 40 :   0.2143 0.2143 0.0000  plane waves:   26541
 k-point 41 :   0.2857 0.2143 0.0000  plane waves:   26581
 k-point 42 :   0.3571 0.2143 0.0000  plane waves:   26554
 k-point 43 :   0.4286 0.2143 0.0000  plane waves:   26565
 k-point 44 :   0.5000 0.2143 0.0000  plane waves:   26572
 k-point 45 :  -0.4286 0.2143 0.0000  plane waves:   26565
 k-point 46 :  -0.3571 0.2143 0.0000  plane waves:   26554
 k-point 47 :  -0.2857 0.2143 0.0000  plane waves:   26581
 k-point 48 :  -0.2143 0.2143 0.0000  plane waves:   26541
 k-point 49 :  -0.1429 0.2143 0.0000  plane waves:   26558
 k-point 50 :  -0.0714 0.2143 0.0000  plane waves:   26603
 k-point 51 :   0.0000 0.2857 0.0000  plane waves:   26616
 k-point 52 :   0.0714 0.2857 0.0000  plane waves:   26600
 k-point 53 :   0.1429 0.2857 0.0000  plane waves:   26578
 k-point 54 :   0.2143 0.2857 0.0000  plane waves:   26570
 k-point 55 :   0.2857 0.2857 0.0000  plane waves:   26579
 k-point 56 :   0.3571 0.2857 0.0000  plane waves:   26577
 k-point 57 :   0.4286 0.2857 0.0000  plane waves:   26611
 k-point 58 :   0.5000 0.2857 0.0000  plane waves:   26628
 k-point 59 :  -0.4286 0.2857 0.0000  plane waves:   26611
 k-point 60 :  -0.3571 0.2857 0.0000  plane waves:   26577
 k-point 61 :  -0.2857 0.2857 0.0000  plane waves:   26579
 k-point 62 :  -0.2143 0.2857 0.0000  plane waves:   26570
 k-point 63 :  -0.1429 0.2857 0.0000  plane waves:   26578
 k-point 64 :  -0.0714 0.2857 0.0000  plane waves:   26600
 k-point 65 :   0.0000 0.3571 0.0000  plane waves:   26592
 k-point 66 :   0.0714 0.3571 0.0000  plane waves:   26600
 k-point 67 :   0.1429 0.3571 0.0000  plane waves:   26583
 k-point 68 :   0.2143 0.3571 0.0000  plane waves:   26544
 k-point 69 :   0.2857 0.3571 0.0000  plane waves:   26595
 k-point 70 :   0.3571 0.3571 0.0000  plane waves:   26615
 k-point 71 :   0.4286 0.3571 0.0000  plane waves:   26643
 k-point 72 :   0.5000 0.3571 0.0000  plane waves:   26686
 k-point 73 :  -0.4286 0.3571 0.0000  plane waves:   26643
 k-point 74 :  -0.3571 0.3571 0.0000  plane waves:   26615
 k-point 75 :  -0.2857 0.3571 0.0000  plane waves:   26595
 k-point 76 :  -0.2143 0.3571 0.0000  plane waves:   26544
 k-point 77 :  -0.1429 0.3571 0.0000  plane waves:   26583
 k-point 78 :  -0.0714 0.3571 0.0000  plane waves:   26600
 k-point 79 :   0.0000 0.4286 0.0000  plane waves:   26548
 k-point 80 :   0.0714 0.4286 0.0000  plane waves:   26559
 k-point 81 :   0.1429 0.4286 0.0000  plane waves:   26580
 k-point 82 :   0.2143 0.4286 0.0000  plane waves:   26570
 k-point 83 :   0.2857 0.4286 0.0000  plane waves:   26583
 k-point 84 :   0.3571 0.4286 0.0000  plane waves:   26617
 k-point 85 :   0.4286 0.4286 0.0000  plane waves:   26673
 k-point 86 :   0.5000 0.4286 0.0000  plane waves:   26662
 k-point 87 :  -0.4286 0.4286 0.0000  plane waves:   26673
 k-point 88 :  -0.3571 0.4286 0.0000  plane waves:   26617
 k-point 89 :  -0.2857 0.4286 0.0000  plane waves:   26583
 k-point 90 :  -0.2143 0.4286 0.0000  plane waves:   26570
 k-point 91 :  -0.1429 0.4286 0.0000  plane waves:   26580
 k-point 92 :  -0.0714 0.4286 0.0000  plane waves:   26559
 k-point 93 :   0.0000 0.5000 0.0000  plane waves:   26532
 k-point 94 :   0.0714 0.5000 0.0000  plane waves:   26566
 k-point 95 :   0.1429 0.5000 0.0000  plane waves:   26568
 k-point 96 :   0.2143 0.5000 0.0000  plane waves:   26560
 k-point 97 :   0.2857 0.5000 0.0000  plane waves:   26594
 k-point 98 :   0.3571 0.5000 0.0000  plane waves:   26622
 k-point 99 :   0.4286 0.5000 0.0000  plane waves:   26684
 k-point ** :   0.5000 0.5000 0.0000  plane waves:   26668

 maximum and minimum number of plane-waves per node :      3367     3277

 maximum number of plane-waves:     26686
 maximum index in each direction: 
   IXMAX=    9   IYMAX=    9   IZMAX=   69
   IXMIN=   -9   IYMIN=  -10   IZMIN=  -69


 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   195738. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      64730. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      75129. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 19   NGY = 19   NGZ =139
  (NGX  = 80   NGY  = 80   NGZ  =560)
  gives a total of  50179 points

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


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


 Maximum index for augmentation-charges          748 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.221
 Maximum number of real-space cells 5x 5x 1
 Maximum number of reciprocal cells 2x 2x 9

    FEWALD:  cpu time    0.0028: real time    0.0028


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


    POTLOK:  cpu time    0.1304: real time    0.1385
    SETDIJ:  cpu time    0.0010: real time    0.0011
     EDDAV:  cpu time    6.0708: real time    6.0931
       DOS:  cpu time    0.0019: real time    0.0020
    --------------------------------------------
      LOOP:  cpu time    6.2042: real time    6.2347

 eigenvalue-minimisations  :  5672
 total energy-change (2. order) : 0.4462016E+03  (-0.1701953E+04)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00028225
  eigenvalues    EBANDS =      -111.79696958
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       446.20162275 eV

  energy without entropy =      446.20190500  energy(sigma->0) =      446.20176387


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




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


     EDDAV:  cpu time    8.5640: real time    8.5872
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    8.5646: real time    8.5878

 eigenvalue-minimisations  :  9180
 total energy-change (2. order) :-0.4441486E+03  (-0.4271296E+03)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -555.94586262
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.05301196 eV

  energy without entropy =        2.05301196  energy(sigma->0) =        2.05301196


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




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


     EDDAV:  cpu time    6.4992: real time    6.5172
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    6.4998: real time    6.5178

 eigenvalue-minimisations  :  6436
 total energy-change (2. order) :-0.8515229E+02  (-0.8493310E+02)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -641.09815132
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -83.09927674 eV

  energy without entropy =      -83.09927674  energy(sigma->0) =      -83.09927674


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




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


     EDDAV:  cpu time    7.7549: real time    7.7758
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    7.7555: real time    7.7764

 eigenvalue-minimisations  :  8080
 total energy-change (2. order) :-0.3151434E+01  (-0.3141635E+01)
 number of electron      40.0000000 magnetization 
 augmentation part       40.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.24958547
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.25071089 eV

  energy without entropy =      -86.25071089  energy(sigma->0) =      -86.25071089


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




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


     EDDAV:  cpu time    8.0267: real time    8.0486
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3203: real time    0.3214
    MIXING:  cpu time    0.0060: real time    0.0065
    --------------------------------------------
      LOOP:  cpu time    8.3536: real time    8.3770

 eigenvalue-minimisations  :  8468
 total energy-change (2. order) :-0.6466051E-01  (-0.6454765E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.5582122 magnetization 

 Broyden mixing:
  rms(total) = 0.14706E+01    rms(broyden)= 0.14705E+01
  rms(prec ) = 0.15081E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17136.67279601
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       144.55577484
  PAW double counting   =      1262.35522171    -1269.43229245
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -644.31424597
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -86.31537140 eV

  energy without entropy =      -86.31537140  energy(sigma->0) =      -86.31537140


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




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


    POTLOK:  cpu time    0.1096: real time    0.1101
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    7.6598: real time    7.6804
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3253: real time    0.3261
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    8.1027: real time    8.1247

 eigenvalue-minimisations  :  7832
 total energy-change (2. order) : 0.3371858E+01  (-0.6232553E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.4292272 magnetization 

 Broyden mixing:
  rms(total) = 0.77755E+00    rms(broyden)= 0.77755E+00
  rms(prec ) = 0.79321E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6539
  1.6539

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17190.08369273
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       147.21702828
  PAW double counting   =      1984.91207138    -1992.77200795
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -589.40987882
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.94351334 eV

  energy without entropy =      -82.94351334  energy(sigma->0) =      -82.94351334


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




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


    POTLOK:  cpu time    0.1086: real time    0.1092
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    7.3263: real time    7.3460
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3200: real time    0.3208
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    7.7627: real time    7.7838

 eigenvalue-minimisations  :  7488
 total energy-change (2. order) : 0.7984954E+00  (-0.1530600E+00)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942576 magnetization 

 Broyden mixing:
  rms(total) = 0.30439E+00    rms(broyden)= 0.30439E+00
  rms(prec ) = 0.30931E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8117
  1.2246  2.3989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17232.49589272
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.22292570
  PAW double counting   =      2900.96880488    -2909.38117685
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -547.65264544
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.14501795 eV

  energy without entropy =      -82.14501795  energy(sigma->0) =      -82.14501795


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




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


    POTLOK:  cpu time    0.1080: real time    0.1084
    SETDIJ:  cpu time    0.0028: real time    0.0028
     EDDAV:  cpu time    7.5776: real time    7.5981
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3182: real time    0.3190
    MIXING:  cpu time    0.0056: real time    0.0056
    --------------------------------------------
      LOOP:  cpu time    8.0128: real time    8.0345

 eigenvalue-minimisations  :  7816
 total energy-change (2. order) : 0.7793621E-01  (-0.2335941E-01)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3959438 magnetization 

 Broyden mixing:
  rms(total) = 0.76700E-01    rms(broyden)= 0.76699E-01
  rms(prec ) = 0.80573E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7409
  1.1695  2.3236  1.7295

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17252.85671212
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.96183277
  PAW double counting   =      3467.03992594    -3475.63157622
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -527.77351861
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.06708174 eV

  energy without entropy =      -82.06708174  energy(sigma->0) =      -82.06708174


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




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


    POTLOK:  cpu time    0.1079: real time    0.1084
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    7.4616: real time    7.4856
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3288: real time    0.3296
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    7.9082: real time    7.9335

 eigenvalue-minimisations  :  7536
 total energy-change (2. order) : 0.1061182E-01  (-0.3180465E-02)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3941927 magnetization 

 Broyden mixing:
  rms(total) = 0.20442E-01    rms(broyden)= 0.20442E-01
  rms(prec ) = 0.26377E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6607
  2.4720  1.1110  1.1110  1.9490

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17258.45052853
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.95152690
  PAW double counting   =      3508.60959901    -3517.17032534
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -522.18970845
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05646992 eV

  energy without entropy =      -82.05646992  energy(sigma->0) =      -82.05646992


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




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


    POTLOK:  cpu time    0.1156: real time    0.1161
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    7.6785: real time    7.7089
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3185: real time    0.3193
    MIXING:  cpu time    0.0057: real time    0.0058
    --------------------------------------------
      LOOP:  cpu time    8.1199: real time    8.1517

 eigenvalue-minimisations  :  8028
 total energy-change (2. order) : 0.3872177E-02  (-0.2766825E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3938335 magnetization 

 Broyden mixing:
  rms(total) = 0.11241E-01    rms(broyden)= 0.11241E-01
  rms(prec ) = 0.17241E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.6837
  2.3135  2.3135  1.0454  1.3730  1.3730

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17263.49252217
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       149.99380092
  PAW double counting   =      3533.67427162    -3542.23126351
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -517.18985110
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05259775 eV

  energy without entropy =      -82.05259775  energy(sigma->0) =      -82.05259775


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




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


    POTLOK:  cpu time    0.1085: real time    0.1091
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    7.1566: real time    7.1761
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3183: real time    0.3191
    MIXING:  cpu time    0.0057: real time    0.0057
    --------------------------------------------
      LOOP:  cpu time    7.5917: real time    7.6128

 eigenvalue-minimisations  :  7252
 total energy-change (2. order) : 0.1933397E-02  (-0.3512188E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3942963 magnetization 

 Broyden mixing:
  rms(total) = 0.87076E-02    rms(broyden)= 0.87075E-02
  rms(prec ) = 0.12139E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7586
  3.1320  2.5514  1.7186  1.0454  1.0520  1.0520

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17270.36527713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.01861563
  PAW double counting   =      3520.09710000    -3528.64833904
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -510.34573029
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05066435 eV

  energy without entropy =      -82.05066435  energy(sigma->0) =      -82.05066435


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




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


    POTLOK:  cpu time    0.1088: real time    0.1094
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    7.1997: real time    7.2274
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3211: real time    0.3220
    MIXING:  cpu time    0.0068: real time    0.0068
    --------------------------------------------
      LOOP:  cpu time    7.6390: real time    7.6682

 eigenvalue-minimisations  :  7284
 total energy-change (2. order) : 0.2683200E-03  (-0.1800737E-03)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3929022 magnetization 

 Broyden mixing:
  rms(total) = 0.44190E-02    rms(broyden)= 0.44189E-02
  rms(prec ) = 0.64836E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9405
  3.9068  2.6841  1.8915  1.8915  0.9512  1.1292  1.1292

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17276.33153072
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06086101
  PAW double counting   =      3524.43261982    -3532.98326381
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -504.42204881
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05039603 eV

  energy without entropy =      -82.05039603  energy(sigma->0) =      -82.05039603


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




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


    POTLOK:  cpu time    0.1096: real time    0.1101
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    6.8044: real time    6.8314
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3195: real time    0.3204
    MIXING:  cpu time    0.0059: real time    0.0059
    --------------------------------------------
      LOOP:  cpu time    7.2430: real time    7.2713

 eigenvalue-minimisations  :  6824
 total energy-change (2. order) :-0.1439391E-02  (-0.5653421E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926394 magnetization 

 Broyden mixing:
  rms(total) = 0.32584E-02    rms(broyden)= 0.32584E-02
  rms(prec ) = 0.40335E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0414
  5.3855  2.4577  2.4577  1.7151  0.9381  1.1640  1.1066  1.1066

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17280.33987724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06481906
  PAW double counting   =      3520.21225688    -3528.75984748
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -500.42215313
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05183542 eV

  energy without entropy =      -82.05183542  energy(sigma->0) =      -82.05183542


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




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


    POTLOK:  cpu time    0.1093: real time    0.1099
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    6.7917: real time    6.8187
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3182: real time    0.3189
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    7.2282: real time    7.2566

 eigenvalue-minimisations  :  6864
 total energy-change (2. order) :-0.7098605E-03  (-0.1606184E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926857 magnetization 

 Broyden mixing:
  rms(total) = 0.14921E-02    rms(broyden)= 0.14921E-02
  rms(prec ) = 0.20074E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2272
  6.6009  3.0342  2.3065  2.2432  1.5054  1.1552  1.1552  0.9556  1.0889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17282.26230902
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.07048759
  PAW double counting   =      3520.62267251    -3529.17155607
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -498.50480678
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05254528 eV

  energy without entropy =      -82.05254528  energy(sigma->0) =      -82.05254528


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    6.5455: real time    6.5632
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3764: real time    0.3773
    MIXING:  cpu time    0.0061: real time    0.0061
    --------------------------------------------
      LOOP:  cpu time    7.0391: real time    7.0583

 eigenvalue-minimisations  :  6512
 total energy-change (2. order) :-0.8570270E-03  (-0.1047649E-04)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3927321 magnetization 

 Broyden mixing:
  rms(total) = 0.89218E-03    rms(broyden)= 0.89218E-03
  rms(prec ) = 0.10833E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2303
  7.2065  3.3662  2.5068  2.0444  1.7076  1.1538  1.1538  1.2273  0.9521  0.9841

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.28393056
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06721734
  PAW double counting   =      3520.28144475    -3528.83090481
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.48019553
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05340231 eV

  energy without entropy =      -82.05340231  energy(sigma->0) =      -82.05340231


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




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


    POTLOK:  cpu time    0.1081: real time    0.1087
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    6.7149: real time    6.7427
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3196: real time    0.3203
    MIXING:  cpu time    0.0072: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    7.1523: real time    7.1816

 eigenvalue-minimisations  :  6712
 total energy-change (2. order) :-0.3626498E-03  (-0.2334404E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926817 magnetization 

 Broyden mixing:
  rms(total) = 0.62442E-03    rms(broyden)= 0.62442E-03
  rms(prec ) = 0.73906E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3899
  7.8179  4.3170  2.5946  2.5946  2.0689  1.5832  1.1524  1.1524  1.0874  1.0035
  0.9169

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.55161214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06818043
  PAW double counting   =      3520.81550441    -3529.36500103
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.21380312
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05376496 eV

  energy without entropy =      -82.05376496  energy(sigma->0) =      -82.05376496


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




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


    POTLOK:  cpu time    0.1081: real time    0.1086
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    6.2781: real time    6.4447
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3193: real time    0.3201
    MIXING:  cpu time    0.0063: real time    0.0064
    --------------------------------------------
      LOOP:  cpu time    6.7132: real time    6.8812

 eigenvalue-minimisations  :  6112
 total energy-change (2. order) :-0.3407780E-03  (-0.6300458E-05)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926178 magnetization 

 Broyden mixing:
  rms(total) = 0.47527E-03    rms(broyden)= 0.47527E-03
  rms(prec ) = 0.51152E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3904
  7.9062  5.0461  2.7944  2.5585  1.7788  1.6435  1.6435  1.1641  1.1641  0.9410
  1.0221  1.0221

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.69287074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06788269
  PAW double counting   =      3520.80721399    -3529.35597021
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.07332795
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05410573 eV

  energy without entropy =      -82.05410573  energy(sigma->0) =      -82.05410573


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




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


    POTLOK:  cpu time    0.1076: real time    0.1081
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    6.8200: real time    6.8474
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3174: real time    0.3183
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    7.2538: real time    7.2825

 eigenvalue-minimisations  :  6920
 total energy-change (2. order) :-0.5510442E-04  (-0.6792363E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926665 magnetization 

 Broyden mixing:
  rms(total) = 0.15093E-03    rms(broyden)= 0.15093E-03
  rms(prec ) = 0.19063E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3885
  8.1775  5.2976  2.9293  2.6018  2.0940  2.0940  1.4160  1.1900  1.1900  1.0729
  1.0729  0.9574  0.9574

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.75479755
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06761187
  PAW double counting   =      3520.71404787    -3529.26304551
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -497.01094401
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05416084 eV

  energy without entropy =      -82.05416084  energy(sigma->0) =      -82.05416084


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




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


    POTLOK:  cpu time    0.1083: real time    0.1089
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    6.3486: real time    6.3656
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3177: real time    0.3185
    MIXING:  cpu time    0.0066: real time    0.0066
    --------------------------------------------
      LOOP:  cpu time    6.7836: real time    6.8020

 eigenvalue-minimisations  :  6232
 total energy-change (2. order) :-0.4519669E-04  (-0.3910233E-06)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926563 magnetization 

 Broyden mixing:
  rms(total) = 0.72373E-04    rms(broyden)= 0.72372E-04
  rms(prec ) = 0.10034E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3822
  8.0384  5.9206  3.0544  2.7430  2.5637  1.8649  1.5761  1.2001  1.2001  0.9451
  1.0110  1.0857  1.0743  1.0743

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.77104736
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06725758
  PAW double counting   =      3520.67738494    -3529.22639019
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.99437750
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05420604 eV

  energy without entropy =      -82.05420604  energy(sigma->0) =      -82.05420604


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




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


    POTLOK:  cpu time    0.1100: real time    0.1106
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    6.2076: real time    6.2327
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3188: real time    0.3196
    MIXING:  cpu time    0.0067: real time    0.0067
    --------------------------------------------
      LOOP:  cpu time    6.6446: real time    6.6711

 eigenvalue-minimisations  :  6048
 total energy-change (2. order) :-0.1800668E-04  (-0.9210974E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926551 magnetization 

 Broyden mixing:
  rms(total) = 0.47555E-04    rms(broyden)= 0.47555E-04
  rms(prec ) = 0.64991E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4343
  8.1462  6.3825  3.8604  2.8237  2.3946  2.0045  2.0045  1.4147  1.1984  1.1984
  1.0973  1.0973  0.9498  0.9708  0.9708

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.79964303
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06735582
  PAW double counting   =      3520.68199409    -3529.23105547
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.96584194
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05422404 eV

  energy without entropy =      -82.05422404  energy(sigma->0) =      -82.05422404


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




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


    POTLOK:  cpu time    0.1103: real time    0.1109
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    5.8788: real time    5.8945
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3196: real time    0.3288
    MIXING:  cpu time    0.0085: real time    0.0085
    --------------------------------------------
      LOOP:  cpu time    6.3185: real time    6.3440

 eigenvalue-minimisations  :  5556
 total energy-change (2. order) :-0.1186130E-04  (-0.5216316E-07)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926523 magnetization 

 Broyden mixing:
  rms(total) = 0.25052E-04    rms(broyden)= 0.25052E-04
  rms(prec ) = 0.33151E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4696
  8.0817  7.0867  4.4554  2.8565  2.5175  2.4629  1.8000  1.6037  1.2118  1.2118
  1.1600  1.1600  1.0027  1.0027  0.9726  0.9280

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.82139983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734244
  PAW double counting   =      3520.65818030    -3529.20719098
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.94413432
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423590 eV

  energy without entropy =      -82.05423590  energy(sigma->0) =      -82.05423590


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




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


    POTLOK:  cpu time    0.1094: real time    0.1099
    SETDIJ:  cpu time    0.0029: real time    0.0029
     EDDAV:  cpu time    5.5111: real time    5.5262
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3179: real time    0.3187
    MIXING:  cpu time    0.0070: real time    0.0070
    --------------------------------------------
      LOOP:  cpu time    5.9490: real time    5.9653

 eigenvalue-minimisations  :  5068
 total energy-change (2. order) :-0.3962783E-05  (-0.4592766E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926510 magnetization 

 Broyden mixing:
  rms(total) = 0.25362E-04    rms(broyden)= 0.25362E-04
  rms(prec ) = 0.28221E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5626
  7.9481  7.9481  4.9970  3.3208  2.6407  2.5821  2.2217  1.8422  1.5157  1.1976
  1.1976  1.1564  1.1564  0.9877  0.9650  0.9650  0.9213

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83175450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06734695
  PAW double counting   =      3520.70416234    -3529.25316279
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.93379836
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05423987 eV

  energy without entropy =      -82.05423987  energy(sigma->0) =      -82.05423987


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




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


    POTLOK:  cpu time    0.1095: real time    0.1101
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    5.4748: real time    5.4995
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3178: real time    0.3186
    MIXING:  cpu time    0.0071: real time    0.0072
    --------------------------------------------
      LOOP:  cpu time    5.9121: real time    5.9381

 eigenvalue-minimisations  :  4904
 total energy-change (2. order) :-0.2468553E-05  (-0.3170258E-08)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926532 magnetization 

 Broyden mixing:
  rms(total) = 0.79154E-05    rms(broyden)= 0.79149E-05
  rms(prec ) = 0.88192E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5312
  8.2009  8.2009  5.3709  3.4904  2.6932  2.5250  2.2398  1.8719  1.5303  1.2063
  1.2063  1.1550  1.1550  1.0227  0.9657  0.9657  0.8803  0.8803

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83934401
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06737277
  PAW double counting   =      3520.68817841    -3529.23719237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92622363
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424233 eV

  energy without entropy =      -82.05424233  energy(sigma->0) =      -82.05424233


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




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


    POTLOK:  cpu time    0.1098: real time    0.1104
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    5.8552: real time    5.8709
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3179: real time    0.3187
    MIXING:  cpu time    0.0073: real time    0.0073
    --------------------------------------------
      LOOP:  cpu time    6.2925: real time    6.3097

 eigenvalue-minimisations  :  5532
 total energy-change (2. order) :-0.3021773E-06  (-0.2790240E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926526 magnetization 

 Broyden mixing:
  rms(total) = 0.75028E-05    rms(broyden)= 0.75026E-05
  rms(prec ) = 0.80324E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5536
  8.8253  8.2885  5.6394  3.8426  2.8086  2.4313  2.2396  1.9342  1.6244  1.3326
  1.3326  1.1781  1.1781  1.1213  0.9624  0.9624  0.9876  0.9479  0.8819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84009296
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736868
  PAW double counting   =      3520.68732322    -3529.23633895
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92546912
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424264 eV

  energy without entropy =      -82.05424264  energy(sigma->0) =      -82.05424264


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




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


    POTLOK:  cpu time    0.1099: real time    0.1105
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    5.4582: real time    5.4822
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3189: real time    0.3197
    MIXING:  cpu time    0.0096: real time    0.0096
    --------------------------------------------
      LOOP:  cpu time    5.8991: real time    5.9245

 eigenvalue-minimisations  :  4804
 total energy-change (2. order) :-0.2491042E-06  (-0.1591675E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926527 magnetization 

 Broyden mixing:
  rms(total) = 0.38948E-05    rms(broyden)= 0.38948E-05
  rms(prec ) = 0.41318E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5647
  9.2242  8.2928  5.7892  4.1076  2.7585  2.6553  2.5424  1.9649  1.9649  1.4622
  1.1930  1.1930  1.1844  1.1844  1.1098  0.9791  0.9791  0.9497  0.8798  0.8798

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.84007229
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736571
  PAW double counting   =      3520.68902661    -3529.23803911
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92549030
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424289 eV

  energy without entropy =      -82.05424289  energy(sigma->0) =      -82.05424289


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




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


    POTLOK:  cpu time    0.1104: real time    0.1110
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    5.6325: real time    5.7947
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3257: real time    0.3266
    MIXING:  cpu time    0.0077: real time    0.0077
    --------------------------------------------
      LOOP:  cpu time    6.0785: real time    6.2423

 eigenvalue-minimisations  :  5144
 total energy-change (2. order) :-0.9816540E-07  (-0.1173901E-09)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926521 magnetization 

 Broyden mixing:
  rms(total) = 0.19091E-05    rms(broyden)= 0.19091E-05
  rms(prec ) = 0.19748E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5305
  9.3419  8.2537  5.8314  4.1214  2.9657  2.6065  2.3130  2.1161  1.7729  1.7729
  1.6232  1.1941  1.1941  1.1551  1.1551  1.0494  1.0494  0.9326  0.9528  0.9528
  0.7878

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984370
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736361
  PAW double counting   =      3520.68672780    -3529.23573920
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571798
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424298 eV

  energy without entropy =      -82.05424298  energy(sigma->0) =      -82.05424298


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




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


    POTLOK:  cpu time    0.1110: real time    0.1116
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    5.8837: real time    5.8996
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.3223: real time    0.3231
    MIXING:  cpu time    0.0113: real time    0.0113
    --------------------------------------------
      LOOP:  cpu time    6.3308: real time    6.3481

 eigenvalue-minimisations  :  5496
 total energy-change (2. order) :-0.1717763E-07  (-0.1565654E-10)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926524 magnetization 

 Broyden mixing:
  rms(total) = 0.74261E-06    rms(broyden)= 0.74254E-06
  rms(prec ) = 0.77697E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5111
  9.4182  8.2628  5.9036  4.3238  3.1429  2.7877  2.4283  2.2574  1.8624  1.8624
  1.3851  1.3851  1.1849  1.1849  1.1094  1.1094  1.0767  0.9921  0.9445  0.9244
  0.9244  0.7727

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83993492
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736241
  PAW double counting   =      3520.68650752    -3529.23551976
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92562473
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424300 eV

  energy without entropy =      -82.05424300  energy(sigma->0) =      -82.05424300


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




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


    POTLOK:  cpu time    0.1135: real time    0.1141
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    5.3319: real time    5.3462
       DOS:  cpu time    0.0006: real time    0.0006
    --------------------------------------------
      LOOP:  cpu time    5.4467: real time    5.4615

 eigenvalue-minimisations  :  4724
 total energy-change (2. order) :-0.8287316E-08  (-0.5124101E-11)
 number of electron      40.0000000 magnetization 
 augmentation part        1.3926524 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        13.77443636
  Ewald energy   TEWEN  =     15846.66529757
  -Hartree energ DENC   =    -17283.83984220
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       150.06736129
  PAW double counting   =      3520.68682904    -3529.23584113
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -496.92571650
  atomic energy  EATOM  =      1696.75323255
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -82.05424301 eV

  energy without entropy =      -82.05424301  energy(sigma->0) =      -82.05424301


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




 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 -59.7779       2 -59.7785       3 -59.7783       4 -59.7788       5 -40.6243
       6 -40.6203       7 -40.6212       8 -40.6226       9 -72.5511      10 -72.5513
      11 -72.5512      12 -72.5513
 
 
 
 E-fermi :  -3.1265     XC(G=0):  -1.9600     alpha+bet : -1.6608


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.7165      2.00000
      2     -21.3816      2.00000
      3     -20.6296      2.00000
      4     -20.4253      2.00000
      5     -17.2649      2.00000
      6     -15.5161      2.00000
      7     -14.8875      2.00000
      8     -13.4850      2.00000
      9     -12.6372      2.00000
     10     -12.2239      2.00000
     11     -11.0312      2.00000
     12     -11.0289      2.00000
     13      -9.9204      2.00000
     14      -9.3140      2.00000
     15      -8.4783      2.00000
     16      -7.6971      2.00000
     17      -5.1007      2.00000
     18      -4.0455      2.00000
     19      -3.7239      2.00000
     20      -3.1672      2.00000
     21       0.4817      0.00000
     22       0.5559      0.00000
     23       1.3721      0.00000
     24       1.5919      0.00000
     25       1.9581      0.00000
     26       2.3822      0.00000
     27       2.4707      0.00000
     28       2.6970      0.00000

 k-point     2 :       0.0714    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.6814      2.00000
      2     -21.3558      2.00000
      3     -20.6410      2.00000
      4     -20.6122      2.00000
      5     -17.0113      2.00000
      6     -15.6646      2.00000
      7     -15.0505      2.00000
      8     -13.4019      2.00000
      9     -12.6081      2.00000
     10     -12.0479      2.00000
     11     -11.0000      2.00000
     12     -10.8987      2.00000
     13      -9.9435      2.00000
     14      -9.3764      2.00000
     15      -8.5456      2.00000
     16      -7.7491      2.00000
     17      -5.0820      2.00000
     18      -4.0779      2.00000
     19      -3.7850      2.00000
     20      -3.1982      2.00000
     21       0.5112      0.00000
     22       0.5950      0.00000
     23       1.4196      0.00000
     24       1.6375      0.00000
     25       2.0028      0.00000
     26       2.4230      0.00000
     27       2.5765      0.00000
     28       2.8103      0.00000

 k-point     3 :       0.1429    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5765      2.00000
      2     -21.2796      2.00000
      3     -21.1472      2.00000
      4     -20.5633      2.00000
      5     -16.3941      2.00000
      6     -16.0245      2.00000
      7     -15.4346      2.00000
      8     -13.2166      2.00000
      9     -12.5226      2.00000
     10     -11.6131      2.00000
     11     -10.9156      2.00000
     12     -10.5485      2.00000
     13     -10.0209      2.00000
     14      -9.5492      2.00000
     15      -8.7331      2.00000
     16      -7.8885      2.00000
     17      -5.0229      2.00000
     18      -4.1873      2.00000
     19      -3.9556      2.00000
     20      -3.2892      2.00000
     21       0.6039      0.00000
     22       0.7143      0.00000
     23       1.5619      0.00000
     24       1.7749      0.00000
     25       2.1375      0.00000
     26       2.5474      0.00000
     27       2.8746      0.00000
     28       2.9658      0.00000

 k-point     4 :       0.2143    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.4020      2.00000
      2     -21.7575      2.00000
      3     -21.1572      2.00000
      4     -20.4926      2.00000
      5     -16.4550      2.00000
      6     -15.8985      2.00000
      7     -15.6088      2.00000
      8     -12.9868      2.00000
      9     -12.3874      2.00000
     10     -11.0986      2.00000
     11     -10.7864      2.00000
     12     -10.1721      2.00000
     13     -10.0833      2.00000
     14      -9.7764      2.00000
     15      -8.9995      2.00000
     16      -8.0788      2.00000
     17      -4.9194      2.00000
     18      -4.3874      2.00000
     19      -4.2039      2.00000
     20      -3.4326      2.00000
     21       0.7692      0.00000
     22       0.9189      0.00000
     23       1.7996      0.00000
     24       2.0057      0.00000
     25       2.3637      0.00000
     26       2.7571      0.00000
     27       3.1382      0.00000
     28       3.3136      0.00000

 k-point     5 :       0.2857    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.1589      2.00000
      2     -22.3809      2.00000
      3     -20.9968      2.00000
      4     -20.4190      2.00000
      5     -16.8566      2.00000
      6     -16.3618      2.00000
      7     -14.7627      2.00000
      8     -12.7188      2.00000
      9     -12.2195      2.00000
     10     -10.7775      2.00000
     11     -10.6442      2.00000
     12     -10.4108      2.00000
     13      -9.8611      2.00000
     14      -9.6097      2.00000
     15      -9.2754      2.00000
     16      -8.2927      2.00000
     17      -4.7729      2.00000
     18      -4.6537      2.00000
     19      -4.4875      2.00000
     20      -3.6133      2.00000
     21       1.0155      0.00000
     22       1.2143      0.00000
     23       2.1329      0.00000
     24       2.3302      0.00000
     25       2.6841      0.00000
     26       3.0360      0.00000
     27       3.3254      0.00000
     28       3.5873      0.00000

 k-point     6 :       0.3571    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.8481      2.00000
      2     -22.9784      2.00000
      3     -20.8126      2.00000
      4     -20.3716      2.00000
      5     -17.1604      2.00000
      6     -16.7750      2.00000
      7     -13.9194      2.00000
      8     -12.4097      2.00000
      9     -12.0686      2.00000
     10     -10.9316      2.00000
     11     -10.7088      2.00000
     12     -10.5758      2.00000
     13      -9.5686      2.00000
     14      -9.4398      2.00000
     15      -9.2230      2.00000
     16      -8.5319      2.00000
     17      -4.9127      2.00000
     18      -4.7615      2.00000
     19      -4.5941      2.00000
     20      -3.8114      2.00000
     21       1.3442      0.00000
     22       1.6016      0.00000
     23       2.5620      0.00000
     24       2.7442      0.00000
     25       3.0996      0.00000
     26       3.1566      0.00000
     27       3.2205      0.00000
     28       3.5782      0.00000

 k-point     7 :       0.4286    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.4715      2.00000
      2     -23.5319      2.00000
      3     -20.6274      2.00000
      4     -20.3837      2.00000
      5     -17.3136      2.00000
      6     -17.0978      2.00000
      7     -13.1343      2.00000
      8     -12.0908      2.00000
      9     -12.0611      2.00000
     10     -11.2899      2.00000
     11     -10.9211      2.00000
     12     -10.6802      2.00000
     13      -9.3660      2.00000
     14      -9.2119      2.00000
     15      -9.0036      2.00000
     16      -8.8107      2.00000
     17      -5.0773      2.00000
     18      -4.9801      2.00000
     19      -4.4001      2.00000
     20      -4.0101      2.00000
     21       1.7448      0.00000
     22       2.0767      0.00000
     23       2.6575      0.00000
     24       3.0866      0.00000
     25       3.0934      0.00000
     26       3.2523      0.00000
     27       3.3220      0.00000
     28       3.6077      0.00000

 k-point     8 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -24.0320      2.00000
      2     -24.0311      2.00000
      3     -20.4741      2.00000
      4     -20.4726      2.00000
      5     -17.2908      2.00000
      6     -17.2877      2.00000
      7     -12.4807      2.00000
      8     -12.4779      2.00000
      9     -11.6824      2.00000
     10     -11.6809      2.00000
     11     -10.8676      2.00000
     12     -10.8664      2.00000
     13      -9.1139      2.00000
     14      -9.1123      2.00000
     15      -9.0015      2.00000
     16      -9.0002      2.00000
     17      -5.1002      2.00000
     18      -5.0955      2.00000
     19      -4.2062      2.00000
     20      -4.2034      2.00000
     21       2.1903      0.00000
     22       2.1907      0.00000
     23       2.6306      0.00000
     24       2.6323      0.00000
     25       3.1519      0.00000
     26       3.1522      0.00000
     27       3.7062      0.00000
     28       3.7063      0.00000

 k-point     9 :       0.0000    0.0714    0.0000
  band No.  band energies     occupation 
      1     -25.6884      2.00000
      2     -21.6458      2.00000
      3     -20.4032      2.00000
      4     -20.3921      2.00000
      5     -17.2524      2.00000
      6     -15.7739      2.00000
      7     -14.6108      2.00000
      8     -13.4443      2.00000
      9     -12.7261      2.00000
     10     -12.3403      2.00000
     11     -11.0051      2.00000
     12     -10.8818      2.00000
     13      -9.9020      2.00000
     14      -9.2865      2.00000
     15      -8.5488      2.00000
     16      -7.6798      2.00000
     17      -5.1271      2.00000
     18      -4.0561      2.00000
     19      -3.7425      2.00000
     20      -3.1928      2.00000
     21       0.5057      0.00000
     22       0.5788      0.00000
     23       1.4122      0.00000
     24       1.6312      0.00000
     25       1.9883      0.00000
     26       2.4200      0.00000
     27       2.5023      0.00000
     28       2.6093      0.00000

 k-point    10 :       0.0714    0.0714    0.0000
  band No.  band energies     occupation 
      1     -25.6534      2.00000
      2     -21.6184      2.00000
      3     -20.6183      2.00000
      4     -20.3793      2.00000
      5     -17.0005      2.00000
      6     -15.9171      2.00000
      7     -14.7748      2.00000
      8     -13.3570      2.00000
      9     -12.6945      2.00000
     10     -12.1706      2.00000
     11     -10.9819      2.00000
     12     -10.7494      2.00000
     13      -9.9251      2.00000
     14      -9.3475      2.00000
     15      -8.6110      2.00000
     16      -7.7299      2.00000
     17      -5.1100      2.00000
     18      -4.0883      2.00000
     19      -3.8027      2.00000
     20      -3.2248      2.00000
     21       0.5355      0.00000
     22       0.6176      0.00000
     23       1.4595      0.00000
     24       1.6768      0.00000
     25       2.0326      0.00000
     26       2.4606      0.00000
     27       2.5968      0.00000
     28       2.7028      0.00000

 k-point    11 :       0.1429    0.0714    0.0000
  band No.  band energies     occupation 
      1     -25.5485      2.00000
      2     -21.5373      2.00000
      3     -21.1236      2.00000
      4     -20.3451      2.00000
      5     -16.3880      2.00000
      6     -16.2596      2.00000
      7     -15.1634      2.00000
      8     -13.1649      2.00000
      9     -12.6011      2.00000
     10     -11.7426      2.00000
     11     -10.9189      2.00000
     12     -10.4053      2.00000
     13      -9.9987      2.00000
     14      -9.5167      2.00000
     15      -8.7802      2.00000
     16      -7.8679      2.00000
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     27       2.8531      0.00000
     28       2.9233      0.00000

 k-point    12 :       0.2143    0.0714    0.0000
  band No.  band energies     occupation 
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     27       3.1464      0.00000
     28       3.1756      0.00000

 k-point    13 :       0.2857    0.0714    0.0000
  band No.  band energies     occupation 
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     25       2.7072      0.00000
     26       3.0632      0.00000
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     28       3.4993      0.00000

 k-point    14 :       0.3571    0.0714    0.0000
  band No.  band energies     occupation 
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     25       3.0574      0.00000
     26       3.1190      0.00000
     27       3.3609      0.00000
     28       3.6182      0.00000

 k-point    15 :       0.4286    0.0714    0.0000
  band No.  band energies     occupation 
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     25       3.1311      0.00000
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     27       3.3549      0.00000
     28       3.5399      0.00000

 k-point    16 :       0.5000    0.0714    0.0000
  band No.  band energies     occupation 
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     25       3.1775      0.00000
     26       3.1780      0.00000
     27       3.7438      0.00000
     28       3.7439      0.00000

 k-point    17 :      -0.4286    0.0714    0.0000
  band No.  band energies     occupation 
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 k-point    18 :      -0.3571    0.0714    0.0000
  band No.  band energies     occupation 
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 k-point    19 :      -0.2857    0.0714    0.0000
  band No.  band energies     occupation 
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 k-point    20 :      -0.2143    0.0714    0.0000
  band No.  band energies     occupation 
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 k-point    21 :      -0.1429    0.0714    0.0000
  band No.  band energies     occupation 
      1     -25.5485      2.00000
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     21       0.6290      0.00000
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 k-point    22 :      -0.0714    0.0714    0.0000
  band No.  band energies     occupation 
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 k-point    23 :       0.0000    0.1429    0.0000
  band No.  band energies     occupation 
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 k-point    24 :       0.0714    0.1429    0.0000
  band No.  band energies     occupation 
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     27       2.6569      0.00000
     28       2.6807      0.00000

 k-point    25 :       0.1429    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.4647      2.00000
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     18      -4.2242      2.00000
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     20      -3.4033      2.00000
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     27       2.8345      0.00000
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 k-point    26 :       0.2143    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.2907      2.00000
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     10     -11.4569      2.00000
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     12     -10.0081      2.00000
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     14      -9.5570      2.00000
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     16      -8.0245      2.00000
     17      -5.0599      2.00000
     18      -4.4147      2.00000
     19      -4.2619      2.00000
     20      -3.5585      2.00000
     21       0.8767      0.00000
     22       0.9955      0.00000
     23       1.9580      0.00000
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     25       2.4616      0.00000
     26       2.9066      0.00000
     27       3.0794      0.00000
     28       3.1686      0.00000

 k-point    27 :       0.2857    0.1429    0.0000
  band No.  band energies     occupation 
      1     -25.0481      2.00000
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     10     -11.1574      2.00000
     11     -10.9586      2.00000
     12     -10.0193      2.00000
     13      -9.9033      2.00000
     14      -9.2612      2.00000
     15      -9.2359      2.00000
     16      -8.2652      2.00000
     17      -4.9356      2.00000
     18      -4.6693      2.00000
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     20      -3.7518      2.00000
     21       1.1276      0.00000
     22       1.2785      0.00000
     23       2.2900      0.00000
     24       2.4893      0.00000
     25       2.7685      0.00000
     26       3.1103      0.00000
     27       3.3179      0.00000
     28       3.3840      0.00000

 k-point    28 :       0.3571    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.7382      2.00000
      2     -22.8747      2.00000
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     10     -11.3179      2.00000
     11     -10.8463      2.00000
     12     -10.0568      2.00000
     13      -9.7796      2.00000
     14      -9.3655      2.00000
     15      -8.9992      2.00000
     16      -8.5189      2.00000
     17      -4.9210      2.00000
     18      -4.8001      2.00000
     19      -4.7743      2.00000
     20      -3.9629      2.00000
     21       1.4596      0.00000
     22       1.6517      0.00000
     23       2.7175      0.00000
     24       2.8780      0.00000
     25       2.9921      0.00000
     26       3.1669      0.00000
     27       3.5532      0.00000
     28       3.7246      0.00000

 k-point    29 :       0.4286    0.1429    0.0000
  band No.  band energies     occupation 
      1     -24.3626      2.00000
      2     -23.4261      2.00000
      3     -21.1372      2.00000
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      8     -12.3312      2.00000
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     10     -11.1594      2.00000
     11     -11.1185      2.00000
     12     -10.3200      2.00000
     13      -9.3865      2.00000
     14      -9.2848      2.00000
     15      -8.9205      2.00000
     16      -8.7834      2.00000
     17      -5.0871      2.00000
     18      -5.0089      2.00000
     19      -4.5876      2.00000
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     21       1.8603      0.00000
     22       2.1108      0.00000
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     25       3.2283      0.00000
     26       3.2434      0.00000
     27       3.4561      0.00000
     28       3.6508      0.00000

 k-point    30 :       0.5000    0.1429    0.0000
  band No.  band energies     occupation 
      1     -23.9245      2.00000
      2     -23.9235      2.00000
      3     -20.8422      2.00000
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     10     -11.4800      2.00000
     11     -10.7459      2.00000
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     13      -9.0602      2.00000
     14      -9.0589      2.00000
     15      -9.0543      2.00000
     16      -9.0530      2.00000
     17      -5.1183      2.00000
     18      -5.1140      2.00000
     19      -4.3874      2.00000
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     21       2.2965      0.00000
     22       2.2970      0.00000
     23       2.6440      0.00000
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     25       3.2536      0.00000
     26       3.2543      0.00000
     27       3.8528      0.00000
     28       3.8529      0.00000

 k-point    31 :      -0.4286    0.1429    0.0000
  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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  band No.  band energies     occupation 
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 k-point    34 :      -0.2143    0.1429    0.0000
  band No.  band energies     occupation 
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 k-point    35 :      -0.1429    0.1429    0.0000
  band No.  band energies     occupation 
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 k-point    36 :      -0.0714    0.1429    0.0000
  band No.  band energies     occupation 
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 k-point    37 :       0.0000    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    38 :       0.0714    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    39 :       0.1429    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    40 :       0.2143    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    41 :       0.2857    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    42 :       0.3571    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    43 :       0.4286    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    44 :       0.5000    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    45 :      -0.4286    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    46 :      -0.3571    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    47 :      -0.2857    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    48 :      -0.2143    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    49 :      -0.1429    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    50 :      -0.0714    0.2143    0.0000
  band No.  band energies     occupation 
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 k-point    51 :       0.0000    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    52 :       0.0714    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    53 :       0.1429    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    54 :       0.2143    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    55 :       0.2857    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    56 :       0.3571    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    57 :       0.4286    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    58 :       0.5000    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    59 :      -0.4286    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    60 :      -0.3571    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    61 :      -0.2857    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    62 :      -0.2143    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    63 :      -0.1429    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    64 :      -0.0714    0.2857    0.0000
  band No.  band energies     occupation 
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 k-point    65 :       0.0000    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    66 :       0.0714    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    67 :       0.1429    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    68 :       0.2143    0.3571    0.0000
  band No.  band energies     occupation 
      1     -24.7147      2.00000
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 k-point    69 :       0.2857    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    70 :       0.3571    0.3571    0.0000
  band No.  band energies     occupation 
      1     -24.1703      2.00000
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 k-point    71 :       0.4286    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    72 :       0.5000    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    73 :      -0.4286    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    74 :      -0.3571    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    75 :      -0.2857    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    76 :      -0.2143    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    77 :      -0.1429    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    78 :      -0.0714    0.3571    0.0000
  band No.  band energies     occupation 
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 k-point    79 :       0.0000    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    80 :       0.0714    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    81 :       0.1429    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    82 :       0.2143    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    83 :       0.2857    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    84 :       0.3571    0.4286    0.0000
  band No.  band energies     occupation 
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 k-point    85 :       0.4286    0.4286    0.0000
  band No.  band energies     occupation 
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     27       4.2002      0.00000
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 k-point    86 :       0.5000    0.4286    0.0000
  band No.  band energies     occupation 
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     25       3.7634      0.00000
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     27       3.9718      0.00000
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 k-point    87 :      -0.4286    0.4286    0.0000
  band No.  band energies     occupation 
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     11     -10.3464      2.00000
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 k-point    88 :      -0.3571    0.4286    0.0000
  band No.  band energies     occupation 
      1     -23.8799      2.00000
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 k-point    89 :      -0.2857    0.4286    0.0000
  band No.  band energies     occupation 
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     18      -5.1721      2.00000
     19      -4.7162      2.00000
     20      -4.4898      2.00000
     21       2.0937      0.00000
     22       2.0955      0.00000
     23       2.7665      0.00000
     24       2.8624      0.00000
     25       3.2377      0.00000
     26       3.5657      0.00000
     27       3.6136      0.00000
     28       3.8021      0.00000

 k-point    90 :      -0.2143    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.4193      2.00000
      2     -23.6901      2.00000
      3     -20.9253      2.00000
      4     -20.3864      2.00000
      5     -16.5741      2.00000
      6     -16.0579      2.00000
      7     -13.2751      2.00000
      8     -13.1067      2.00000
      9     -12.8071      2.00000
     10     -12.3256      2.00000
     11     -10.9380      2.00000
     12     -10.0872      2.00000
     13      -9.3459      2.00000
     14      -9.3075      2.00000
     15      -8.3580      2.00000
     16      -7.9935      2.00000
     17      -5.3339      2.00000
     18      -4.9822      2.00000
     19      -4.4978      2.00000
     20      -4.2689      2.00000
     21       1.8281      0.00000
     22       1.8732      0.00000
     23       2.6975      0.00000
     24       2.7767      0.00000
     25       3.1104      0.00000
     26       3.2983      0.00000
     27       3.4010      0.00000
     28       3.5394      0.00000

 k-point    91 :      -0.1429    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.5896      2.00000
      2     -23.8561      2.00000
      3     -20.3628      2.00000
      4     -19.9002      2.00000
      5     -16.7978      2.00000
      6     -16.4909      2.00000
      7     -13.5733      2.00000
      8     -13.4238      2.00000
      9     -12.7737      2.00000
     10     -11.9136      2.00000
     11     -11.1257      2.00000
     12     -10.2265      2.00000
     13      -9.4308      2.00000
     14      -9.3857      2.00000
     15      -8.3390      2.00000
     16      -7.8790      2.00000
     17      -5.2448      2.00000
     18      -4.8129      2.00000
     19      -4.3277      2.00000
     20      -4.0888      2.00000
     21       1.6383      0.00000
     22       1.7088      0.00000
     23       2.5620      0.00000
     24       2.7084      0.00000
     25       3.0225      0.00000
     26       3.2143      0.00000
     27       3.2214      0.00000
     28       3.4938      0.00000

 k-point    92 :      -0.0714    0.4286    0.0000
  band No.  band energies     occupation 
      1     -24.6921      2.00000
      2     -23.9562      2.00000
      3     -19.9073      2.00000
      4     -19.5320      2.00000
      5     -16.9632      2.00000
      6     -16.8664      2.00000
      7     -13.8705      2.00000
      8     -13.8275      2.00000
      9     -12.3941      2.00000
     10     -11.5879      2.00000
     11     -11.2867      2.00000
     12     -10.3476      2.00000
     13      -9.4930      2.00000
     14      -9.4821      2.00000
     15      -8.3504      2.00000
     16      -7.8456      2.00000
     17      -5.1715      2.00000
     18      -4.6992      2.00000
     19      -4.2149      2.00000
     20      -3.9682      2.00000
     21       1.5264      0.00000
     22       1.6053      0.00000
     23       2.4691      0.00000
     24       2.6150      0.00000
     25       2.8930      0.00000
     26       3.0817      0.00000
     27       3.2601      0.00000
     28       3.4489      0.00000

 k-point    93 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3805      2.00000
      2     -24.3800      2.00000
      3     -19.5320      2.00000
      4     -19.5306      2.00000
      5     -17.0298      2.00000
      6     -17.0287      2.00000
      7     -14.0308      2.00000
      8     -14.0296      2.00000
      9     -11.8125      2.00000
     10     -11.8114      2.00000
     11     -10.8740      2.00000
     12     -10.8713      2.00000
     13      -9.5063      2.00000
     14      -9.5030      2.00000
     15      -8.0760      2.00000
     16      -8.0729      2.00000
     17      -4.9273      2.00000
     18      -4.9257      2.00000
     19      -4.0805      2.00000
     20      -4.0782      2.00000
     21       1.7639      0.00000
     22       1.7645      0.00000
     23       2.2781      0.00000
     24       2.2787      0.00000
     25       3.3723      0.00000
     26       3.3724      0.00000
     27       3.4910      0.00000
     28       3.4928      0.00000

 k-point    94 :       0.0714    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.3466      2.00000
      2     -24.3461      2.00000
      3     -19.7039      2.00000
      4     -19.7027      2.00000
      5     -16.9103      2.00000
      6     -16.9094      2.00000
      7     -13.9060      2.00000
      8     -13.9050      2.00000
      9     -11.9658      2.00000
     10     -11.9647      2.00000
     11     -10.8023      2.00000
     12     -10.7996      2.00000
     13      -9.4742      2.00000
     14      -9.4709      2.00000
     15      -8.0691      2.00000
     16      -8.0661      2.00000
     17      -4.9634      2.00000
     18      -4.9617      2.00000
     19      -4.1222      2.00000
     20      -4.1200      2.00000
     21       1.8023      0.00000
     22       1.8029      0.00000
     23       2.3094      0.00000
     24       2.3100      0.00000
     25       3.4114      0.00000
     26       3.4117      0.00000
     27       3.4862      0.00000
     28       3.4883      0.00000

 k-point    95 :       0.1429    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.2452      2.00000
      2     -24.2447      2.00000
      3     -20.1264      2.00000
      4     -20.1254      2.00000
      5     -16.6339      2.00000
      6     -16.6334      2.00000
      7     -13.5484      2.00000
      8     -13.5475      2.00000
      9     -12.3270      2.00000
     10     -12.3260      2.00000
     11     -10.6548      2.00000
     12     -10.6521      2.00000
     13      -9.3965      2.00000
     14      -9.3935      2.00000
     15      -8.0718      2.00000
     16      -8.0692      2.00000
     17      -5.0615      2.00000
     18      -5.0596      2.00000
     19      -4.2394      2.00000
     20      -4.2374      2.00000
     21       1.9175      0.00000
     22       1.9182      0.00000
     23       2.3949      0.00000
     24       2.3955      0.00000
     25       3.3568      0.00000
     26       3.3583      0.00000
     27       3.5711      0.00000
     28       3.5712      0.00000

 k-point    96 :       0.2143    0.5000    0.0000
  band No.  band energies     occupation 
      1     -24.0768      2.00000
      2     -24.0763      2.00000
      3     -20.6598      2.00000
      4     -20.6589      2.00000
      5     -16.3057      2.00000
      6     -16.3056      2.00000
      7     -13.0480      2.00000
      8     -13.0473      2.00000
      9     -12.7351      2.00000
     10     -12.7344      2.00000
     11     -10.4875      2.00000
     12     -10.4849      2.00000
     13      -9.3102      2.00000
     14      -9.3073      2.00000
     15      -8.1366      2.00000
     16      -8.1345      2.00000
     17      -5.1968      2.00000
     18      -5.1947      2.00000
     19      -4.4147      2.00000
     20      -4.4130      2.00000
     21       2.1080      0.00000
     22       2.1087      0.00000
     23       2.5036      0.00000
     24       2.5040      0.00000
     25       3.2341      0.00000
     26       3.2351      0.00000
     27       3.8018      0.00000
     28       3.8018      0.00000

 k-point    97 :       0.2857    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.8424      2.00000
      2     -23.8419      2.00000
      3     -21.2225      2.00000
      4     -21.2217      2.00000
      5     -15.9597      2.00000
      6     -15.9595      2.00000
      7     -13.3217      2.00000
      8     -13.3210      2.00000
      9     -12.2805      2.00000
     10     -12.2799      2.00000
     11     -10.3146      2.00000
     12     -10.3120      2.00000
     13      -9.2464      2.00000
     14      -9.2438      2.00000
     15      -8.3073      2.00000
     16      -8.3057      2.00000
     17      -5.3355      2.00000
     18      -5.3333      2.00000
     19      -4.6338      2.00000
     20      -4.6324      2.00000
     21       2.3639      0.00000
     22       2.3647      0.00000
     23       2.6151      0.00000
     24       2.6153      0.00000
     25       3.2910      0.00000
     26       3.2917      0.00000
     27       4.1253      0.00000
     28       4.1254      0.00000

 k-point    98 :       0.3571    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.5438      2.00000
      2     -23.5433      2.00000
      3     -21.7736      2.00000
      4     -21.7730      2.00000
      5     -15.5929      2.00000
      6     -15.5925      2.00000
      7     -13.8181      2.00000
      8     -13.8176      2.00000
      9     -11.5556      2.00000
     10     -11.5551      2.00000
     11     -10.1588      2.00000
     12     -10.1562      2.00000
     13      -9.2241      2.00000
     14      -9.2218      2.00000
     15      -8.5900      2.00000
     16      -8.5890      2.00000
     17      -5.4324      2.00000
     18      -5.4303      2.00000
     19      -4.8840      2.00000
     20      -4.8828      2.00000
     21       2.6645      0.00000
     22       2.6653      0.00000
     23       2.8341      0.00000
     24       2.8347      0.00000
     25       3.5197      0.00000
     26       3.5203      0.00000
     27       4.5041      0.00000
     28       4.5042      0.00000

 k-point    99 :       0.4286    0.5000    0.0000
  band No.  band energies     occupation 
      1     -23.1832      2.00000
      2     -23.1827      2.00000
      3     -22.2917      2.00000
      4     -22.2911      2.00000
      5     -15.1969      2.00000
      6     -15.1965      2.00000
      7     -14.3057      2.00000
      8     -14.3051      2.00000
      9     -10.8561      2.00000
     10     -10.8553      2.00000
     11     -10.0972      2.00000
     12     -10.0949      2.00000
     13      -9.2307      2.00000
     14      -9.2291      2.00000
     15      -8.9293      2.00000
     16      -8.9287      2.00000
     17      -5.4404      2.00000
     18      -5.4385      2.00000
     19      -5.1348      2.00000
     20      -5.1334      2.00000
     21       3.0453      0.00000
     22       3.0460      0.00000
     23       3.1951      0.00000
     24       3.1960      0.00000
     25       3.7101      0.00000
     26       3.7108      0.00000
     27       4.2531      0.00000
     28       4.2539      0.00000

 k-point   100 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -22.7650      2.00000
      2     -22.7642      2.00000
      3     -22.7634      2.00000
      4     -22.7630      2.00000
      5     -14.7681      2.00000
      6     -14.7679      2.00000
      7     -14.7668      2.00000
      8     -14.7662      2.00000
      9     -10.3130      2.00000
     10     -10.3124      2.00000
     11     -10.3117      2.00000
     12     -10.3103      2.00000
     13      -9.1720      2.00000
     14      -9.1716      2.00000
     15      -9.1702      2.00000
     16      -9.1696      2.00000
     17      -5.3370      2.00000
     18      -5.3349      2.00000
     19      -5.3343      2.00000
     20      -5.3335      2.00000
     21       3.4575      0.00000
     22       3.4582      0.00000
     23       3.4585      0.00000
     24       3.4603      0.00000
     25       3.7129      0.00000
     26       3.7143      0.00000
     27       3.7155      0.00000
     28       3.7159      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
 10.300  13.699  -0.003   0.005  -0.002   0.008  -0.015   0.006
 13.699  18.220  -0.003   0.006  -0.002   0.010  -0.020   0.007
 -0.003  -0.003  -4.438  -0.003   0.001   8.693   0.006  -0.003
  0.005   0.006  -0.003  -4.433  -0.002   0.006   8.682   0.004
 -0.002  -0.002   0.001  -0.002  -4.439  -0.003   0.004   8.695
  0.008   0.010   8.693   0.006  -0.003 -19.169  -0.013   0.005
 -0.015  -0.020   0.006   8.682   0.004  -0.013 -19.147  -0.008
  0.006   0.007  -0.003   0.004   8.695   0.005  -0.008 -19.173
 total augmentation occupancy for first ion, spin component:           1
  7.224  -3.190  -0.097   0.074  -0.009  -0.026   0.030  -0.007
 -3.190   1.508   0.095  -0.116   0.034   0.018  -0.023   0.006
 -0.097   0.095   1.504  -0.067   0.009   0.135   0.003  -0.003
  0.074  -0.116  -0.067   1.576  -0.049   0.003   0.127   0.002
 -0.009   0.034   0.009  -0.049   1.473  -0.003   0.002   0.135
 -0.026   0.018   0.135   0.003  -0.003   0.014   0.001  -0.001
  0.030  -0.023   0.003   0.127   0.002   0.001   0.012   0.001
 -0.007   0.006  -0.003   0.002   0.135  -0.001   0.001   0.014


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


    CHARGE:  cpu time    0.3191: real time    0.3200
    FORLOC:  cpu time    0.0158: real time    0.0158
    FORNL :  cpu time    0.5118: real time    0.5131
    STRESS:  cpu time    2.5604: real time    2.5674
    FORCOR:  cpu time    0.1268: real time    0.1271
    FORHAR:  cpu time    0.0391: real time    0.0392
    MIXING:  cpu time    0.0081: real time    0.0081
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.90105

 E6    (eV) :    -0.6525
 E8    (eV) :    -0.2485
 % E8        : 27.58
    FORVDW:  cpu time    0.0386: real time    0.0403

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    13.77444    13.77444    13.77444
  Ewald   17107.69514 16946.03860-18207.06979     0.05282     0.00134     0.05513
  Hartree 17151.10876 17062.16681-16929.43575     0.01168     0.00460     0.00315
  E(xc)    -159.06731  -159.45750  -160.64153     0.00029    -0.00008     0.00078
  Local  -34708.08097-34466.66429 34638.02915    -0.05337    -0.00810    -0.04832
  n-local   -72.80717   -76.10572   -84.34877    -0.00017    -0.00015     0.00244
  augment     2.67491     3.06823     4.41072    -0.00024     0.00003    -0.00043
  Kinetic   664.16577   676.79473   723.36796    -0.00706     0.00748    -0.05042
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.91673    -0.93447    -0.21497     0.00000     0.00001    -0.00000
  -------------------------------------------------------------------------------------
  Total      -1.45316    -1.31918    -2.12854     0.00396     0.00513    -0.03768
  in kB      -4.50198    -4.08689    -6.59435     0.01226     0.01590    -0.11674
  external pressure =       -5.06 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :      517.16
      direct lattice vectors                 reciprocal lattice vectors
     4.001094818  0.000000000  0.000000000     0.249931593  0.000000000  0.000000000
     0.000000000  4.308450695  0.000000000     0.000000000  0.232101995  0.000000000
     0.000000000  0.000000000 30.000000000     0.000000000  0.000000000  0.033333333

  length of vectors
     4.001094818  4.308450695 30.000000000     0.249931593  0.232101995  0.033333333


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.732E+01 -.341E+02 0.301E+03   0.919E+01 0.367E+02 -.306E+03   -.176E+01 -.249E+01 0.466E+01   -.414E-06 0.156E-05 0.483E-06
   -.727E+01 0.341E+02 -.302E+03   0.914E+01 -.367E+02 0.307E+03   -.176E+01 0.248E+01 -.466E+01   -.433E-07 -.530E-06 -.720E-06
   -.731E+01 -.341E+02 -.302E+03   0.918E+01 0.367E+02 0.307E+03   -.176E+01 -.248E+01 -.466E+01   -.516E-07 -.306E-06 0.618E-06
   -.732E+01 0.342E+02 0.302E+03   0.919E+01 -.368E+02 -.307E+03   -.176E+01 0.248E+01 0.467E+01   0.100E-05 -.112E-06 0.658E-06
   -.100E+02 -.210E+02 0.179E+03   0.114E+02 0.229E+02 -.184E+03   -.150E+01 -.215E+01 0.489E+01   0.106E-06 0.297E-06 -.311E-06
   -.100E+02 0.209E+02 -.179E+03   0.114E+02 -.229E+02 0.184E+03   -.150E+01 0.214E+01 -.488E+01   -.104E-07 -.133E-06 0.515E-07
   -.100E+02 -.209E+02 -.179E+03   0.114E+02 0.229E+02 0.184E+03   -.150E+01 -.215E+01 -.488E+01   0.653E-07 0.103E-06 0.192E-06
   -.999E+01 0.209E+02 0.179E+03   0.114E+02 -.229E+02 -.184E+03   -.149E+01 0.214E+01 0.489E+01   -.110E-07 -.790E-07 0.636E-07
   0.128E+02 -.390E+02 0.330E+03   -.206E+02 0.499E+02 -.348E+03   0.774E+01 -.110E+02 0.175E+02   -.156E-05 -.360E-06 0.159E-05
   0.128E+02 0.390E+02 -.331E+03   -.205E+02 -.500E+02 0.348E+03   0.774E+01 0.110E+02 -.176E+02   0.786E-06 0.409E-06 -.647E-06
   0.128E+02 -.390E+02 -.330E+03   -.206E+02 0.500E+02 0.347E+03   0.774E+01 -.110E+02 -.175E+02   -.791E-06 0.128E-06 -.158E-05
   0.128E+02 0.390E+02 0.330E+03   -.206E+02 -.500E+02 -.348E+03   0.774E+01 0.110E+02 0.176E+02   0.147E-05 -.691E-06 0.161E-05
 -----------------------------------------------------------------------------------------------
   -.179E+02 0.184E-01 -.281E-01   0.711E-14 -.142E-13 0.568E-13   0.179E+02 -.184E-01 0.280E-01   0.542E-06 0.281E-06 0.200E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      2.30618      3.87654     29.52391         0.105909      0.098130     -0.318248
      0.30600      0.32863      0.72962         0.104064     -0.098996      0.323809
      2.30637      1.72224      0.72934         0.107275      0.103185      0.321955
      0.30556      2.48293     29.52288         0.105133     -0.100103     -0.314796
      2.61130      4.30467     28.53534        -0.119047     -0.168472      0.378138
      0.61257      4.21063      1.71905        -0.128804      0.166843     -0.391066
      2.61224      2.14992      1.71825        -0.127358     -0.167941     -0.385193
      0.60995      2.05639     28.53308        -0.117069      0.165496      0.388553
      0.83485      3.83389     29.60436         0.020840     -0.027056      0.157701
      2.83576      0.37109      0.64941         0.012104      0.027934     -0.161798
      0.83513      1.67963      0.64805         0.017139     -0.028330     -0.157340
      2.83535      2.52539     29.60394         0.019815      0.029310      0.158285
 -----------------------------------------------------------------------------------
    total drift:                                0.000181      0.000001     -0.000073


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -82.95529021 eV

  energy  without entropy=      -82.95529021  energy(sigma->0) =      -82.95529021
  enthalpy is  TOTEN    =       -82.95496743 eV   P V=        0.00032278



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


    POTLOK:  cpu time    0.1153: real time    0.1157


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


     LOOP+:  cpu time  200.5505: real time  201.5107
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   195738. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      64730. kBytes
   fftplans  :       9256. kBytes
   grid      :      16617. kBytes
   one-center:          6. kBytes
   wavefun   :      75129. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      206.197
                            User time (sec):      204.267
                          System time (sec):        1.929
                         Elapsed time (sec):      207.222
  
                   Maximum memory used (kb):      251624.
                   Average memory used (kb):           0.
  
                          Minor page faults:        88224
                          Major page faults:            0
                 Voluntary context switches:         1383
