 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jun 16 2026 17:25:11) complex           
 executed on         ExampleCPU date 2026.10.10  10:41:21
 running on   32 total cores
 distrk:  each k-point on   32 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=   1 cores,   32 groups


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


 INCAR:
 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
 POTCAR:    PAW_PBE O 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   !!!           |
|                                                                             |
|      For optimal performance we recommend to set                            |
|        NCORE= 4 - approx SQRT( number of cores)                             |
|      NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE).     |
|      This setting can  greatly improve the performance of VASP for DFT.     |
|      The default,   NCORE=1            might be grossly inefficient         |
|      on modern multi-core architectures or massively parallel machines.     |
|      Do your own testing !!!!                                               |
|      Unfortunately you need to use the default for GW and RPA calculations. |
|      (for HF NCORE is supported but not extensively tested yet)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE Sr_sv 07Sep2000               
   VRHFIN =Sr: 4s4p5s                                                           
   LEXCH  = PE                                                                  
   EATOM  =   843.0319 eV,   61.9611 Ry                                         
                                                                                
   TITEL  = PAW_PBE Sr_sv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   87.620; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    4.040; RWIGS  =    2.138    wigner-seitz radius (au A)           
   ENMAX  =  229.353; ENMIN  =  172.014 eV                                      
   RCLOC  =    2.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  366.804                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.547    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.562    radius for radial grids                                 
   RDEPT  =    2.128    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
   10 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50    -15934.8930   2.0000                                         
     2  0  0.50     -2157.6250   2.0000                                         
     2  1  1.50     -1917.0034   6.0000                                         
     3  0  0.50      -333.7288   2.0000                                         
     3  1  1.50      -256.0992   6.0000                                         
     3  2  2.50      -127.9971  10.0000                                         
     4  0  0.50       -40.8953   2.0000                                         
     5  0  0.50        -3.5257   1.9990                                         
     4  1  1.50       -22.8179   6.0000                                         
     4  2  1.50        -1.2815   0.0010                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -40.8953213     23  2.480                                             
     0     -3.5257161     23  2.480                                             
     1    -22.8178632     23  2.500                                             
     1    -24.1784458     23  2.500                                             
     2     -1.2814598     23  2.500                                             
     2      0.2279365     23  2.500                                             
  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
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 POTCAR:    PAW_PBE Ti_pv 07Sep2000               
   VRHFIN =Ti: d3 s1                                                            
   LEXCH  = PE                                                                  
   EATOM  =  1042.5995 eV,   76.6289 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ti_pv 07Sep2000                                             
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.200    partial core radius                                     
   POMASS =   47.880; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.500    outmost cutoff radius                                   
   RWIGS  =    2.500; RWIGS  =    1.323    wigner-seitz radius (au A)           
   ENMAX  =  222.335; ENMIN  =  166.751 eV                                      
   RCLOC  =    1.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  482.848                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.564    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.538    radius for radial grids                                 
   RDEPT  =    1.952    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    8 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -4865.3608   2.0000                                         
     2  0  0.50      -533.1368   2.0000                                         
     2  1  1.50      -440.5031   6.0000                                         
     3  0  0.50       -59.3186   2.0000                                         
     3  1  1.50       -35.7012   6.0000                                         
     3  2  2.50        -1.9157   3.0000                                         
     4  0  0.50        -3.7291   1.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     1    -35.7012140     23  2.300                                             
     1     -1.3605826     23  2.300                                             
     2     -1.9156996     23  2.500                                             
     2     -0.4063033     23  2.500                                             
     0     -3.7290856     23  2.500                                             
     0     20.4087390     23  2.500                                             
  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=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  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=           0  read in
    real space projection operators read in
    PAW grid and wavefunctions read in

   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18

 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    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   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom 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 Sr_sv 07Sep2000               :
 energy of atom  1       EATOM= -843.0319
 kinetic energy error for atom=    0.0010 (will be added to EATOM!!)
  PAW_PBE Ti_pv 07Sep2000               :
 energy of atom  2       EATOM=-1042.5995
 kinetic energy error for atom=    0.0019 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  3       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)


 POSCAR: Sr1 Ti1 O3                              
  positions in direct lattice
  No initial velocities read in
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000



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


 ion  position               nearest neighbor table
   1  0.000  0.000  0.000-   3 2.79   4 2.79   5 2.79   4 2.79   5 2.79   3 2.79   5 2.79   5 2.79
                             3 2.79   4 2.79   4 2.79   3 2.79   2 3.42   2 3.42   2 3.42   2 3.42
   2  0.500  0.500  0.500-   3 1.97   4 1.97   5 1.97   3 1.97   4 1.97   5 1.97   1 3.42   1 3.42
                             1 3.42   1 3.42   1 3.42   1 3.42   1 3.42   1 3.42
   3  0.500  0.500  0.000-   2 1.97   2 1.97   1 2.79   1 2.79   1 2.79   1 2.79
   4  0.500  0.000  0.500-   2 1.97   2 1.97   1 2.79   1 2.79   1 2.79   1 2.79
   5  0.000  0.500  0.500-   2 1.97   2 1.97   1 2.79   1 2.79   1 2.79   1 2.79

  LATTYP: Found a simple cubic cell.
 ALAT       =     3.9437820100
  
  Lattice vectors:
  
 A1 = (   3.9437820100,   0.0000000000,   0.0000000000)
 A2 = (  -0.0000000000,   3.9437820100,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   3.9437820100)


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

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


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


The static configuration has the point symmetry O_h .


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

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


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


The dynamic configuration has the point symmetry O_h .


 Subroutine INISYM returns: Found 48 space group operations
 (whereof 48 operations are pure point group operations),
 and found     1 'primitive' translations



 KPOINTS: Automatic kpoint scheme                 

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     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2    -1.000000     0.000001     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    3     1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    4    -1.000000   120.000000    -0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
    5     1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    6    -1.000000   120.000000     0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
    7     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    8    -1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    9     1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   10    -1.000000   180.000000     0.000000     0.707107     0.707107     0.000000     0.000000     0.000000
   11     1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   12    -1.000000    90.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   13     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   14    -1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   15     1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   16    -1.000000   120.000000    -0.577350     0.577350     0.577350     0.000000     0.000000     0.000000
   17     1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   18    -1.000000   120.000000    -0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   19     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   20    -1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
   21     1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   22    -1.000000    90.000000    -1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   23     1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   24    -1.000000   180.000000     0.707107     0.000000     0.707107     0.000000     0.000000     0.000000
   25     1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   26    -1.000000   120.000000     0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   27     1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   28    -1.000000   120.000000    -0.577350    -0.577350     0.577350     0.000000     0.000000     0.000000
   29     1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   30    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   31     1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   32    -1.000000    90.000000     0.000000    -1.000000     0.000000     0.000000     0.000000     0.000000
   33     1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   34    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
   35     1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   36    -1.000000    90.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
   37     1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   38    -1.000000   120.000000     0.577350    -0.577350    -0.577350     0.000000     0.000000     0.000000
   39     1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   40    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
   41     1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   42    -1.000000   120.000000     0.577350     0.577350    -0.577350     0.000000     0.000000     0.000000
   43     1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   44    -1.000000   180.000000     0.000000    -0.707107     0.707107     0.000000     0.000000     0.000000
   45     1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   46    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
   47     1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
   48    -1.000000   180.000000     0.707107     0.000000    -0.707107     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found     35 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.125000  0.000000  0.000000      6.000000
  0.250000  0.000000  0.000000      6.000000
  0.375000  0.000000  0.000000      6.000000
  0.500000  0.000000  0.000000      3.000000
  0.125000  0.125000  0.000000     12.000000
  0.250000  0.125000  0.000000     24.000000
  0.375000  0.125000  0.000000     24.000000
  0.500000  0.125000  0.000000     12.000000
  0.250000  0.250000  0.000000     12.000000
  0.375000  0.250000  0.000000     24.000000
  0.500000  0.250000  0.000000     12.000000
  0.375000  0.375000  0.000000     12.000000
  0.500000  0.375000  0.000000     12.000000
  0.500000  0.500000  0.000000      3.000000
  0.125000  0.125000  0.125000      8.000000
  0.250000  0.125000  0.125000     24.000000
  0.375000  0.125000  0.125000     24.000000
  0.500000  0.125000  0.125000     12.000000
  0.250000  0.250000  0.125000     24.000000
  0.375000  0.250000  0.125000     48.000000
  0.500000  0.250000  0.125000     24.000000
  0.375000  0.375000  0.125000     24.000000
  0.500000  0.375000  0.125000     24.000000
  0.500000  0.500000  0.125000      6.000000
  0.250000  0.250000  0.250000      8.000000
  0.375000  0.250000  0.250000     24.000000
  0.500000  0.250000  0.250000     12.000000
  0.375000  0.375000  0.250000     24.000000
  0.500000  0.375000  0.250000     24.000000
  0.500000  0.500000  0.250000      6.000000
  0.375000  0.375000  0.375000      8.000000
  0.500000  0.375000  0.375000     12.000000
  0.500000  0.500000  0.375000      6.000000
  0.500000  0.500000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.031695  0.000000  0.000000      6.000000
  0.063391  0.000000  0.000000      6.000000
  0.095086  0.000000  0.000000      6.000000
  0.126782  0.000000  0.000000      3.000000
  0.031695  0.031695  0.000000     12.000000
  0.063391  0.031695  0.000000     24.000000
  0.095086  0.031695  0.000000     24.000000
  0.126782  0.031695  0.000000     12.000000
  0.063391  0.063391  0.000000     12.000000
  0.095086  0.063391  0.000000     24.000000
  0.126782  0.063391  0.000000     12.000000
  0.095086  0.095086  0.000000     12.000000
  0.126782  0.095086  0.000000     12.000000
  0.126782  0.126782  0.000000      3.000000
  0.031695  0.031695  0.031695      8.000000
  0.063391  0.031695  0.031695     24.000000
  0.095086  0.031695  0.031695     24.000000
  0.126782  0.031695  0.031695     12.000000
  0.063391  0.063391  0.031695     24.000000
  0.095086  0.063391  0.031695     48.000000
  0.126782  0.063391  0.031695     24.000000
  0.095086  0.095086  0.031695     24.000000
  0.126782  0.095086  0.031695     24.000000
  0.126782  0.126782  0.031695      6.000000
  0.063391  0.063391  0.063391      8.000000
  0.095086  0.063391  0.063391     24.000000
  0.126782  0.063391  0.063391     12.000000
  0.095086  0.095086  0.063391     24.000000
  0.126782  0.095086  0.063391     24.000000
  0.126782  0.126782  0.063391      6.000000
  0.095086  0.095086  0.095086      8.000000
  0.126782  0.095086  0.095086     12.000000
  0.126782  0.126782  0.095086      6.000000
  0.126782  0.126782  0.126782      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =     35   k-points in BZ     NKDIM =     35   number of bands    NBANDS=     32
   number of dos      NEDOS =    301   number of ions     NIONS =      5
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV =  27000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  26007
   dimension x,y,z NGX =    30 NGY =   30 NGZ =   30
   dimension x,y,z NGXF=    60 NGYF=   60 NGZF=   60
   support grid    NGXF=    60 NGYF=   60 NGZF=   60
   ions per type =               1   1   3
   NGX,Y,Z   is equivalent  to a cutoff of  12.65, 12.65, 12.65 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  25.29, 25.29, 25.29 a.u.

 SYSTEM =  dft-agent SrTiO3 scf                    
 POSCAR =  Sr1 Ti1 O3                              

 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  =      T    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.   7.33  7.33  7.33*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  605.4 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   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-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     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=  -0.355E-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 =  87.62 47.88 16.00
  Ionic Valenz
   ZVAL   =  10.00 10.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00
   NELECT =      38.0000    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  =   0.05  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 =  0.78E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      12.27        82.79
  Fermi-wavevector in a.u.,A,eV,Ry     =   1.395586  2.637274 26.499510  1.947659
  Thomas-Fermi vector in A             =   2.519023

 Write flags
   LWAVE        =      F    write WAVECAR
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      T    write CHGCAR
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +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     =    PE    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           13
 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  =   0.05


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


  energy-cutoff  :      520.00
  volume of cell :       61.34
      direct lattice vectors                 reciprocal lattice vectors
     3.943782010  0.000000000  0.000000000     0.253563711  0.000000000 -0.000000000
    -0.000000000  3.943782010  0.000000000     0.000000000  0.253563711  0.000000000
     0.000000000  0.000000000  3.943782010     0.000000000 -0.000000000  0.253563711

  length of vectors
     3.943782010  3.943782010  3.943782010     0.253563711  0.253563711  0.253563711



 k-points in units of 2pi/SCALE and weight: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.002
   0.03169546  0.00000000  0.00000000       0.012
   0.06339093  0.00000000  0.00000000       0.012
   0.09508639  0.00000000  0.00000000       0.012
   0.12678186  0.00000000  0.00000000       0.006
   0.03169546  0.03169546  0.00000000       0.023
   0.06339093  0.03169546  0.00000000       0.047
   0.09508639  0.03169546  0.00000000       0.047
   0.12678186  0.03169546  0.00000000       0.023
   0.06339093  0.06339093  0.00000000       0.023
   0.09508639  0.06339093  0.00000000       0.047
   0.12678186  0.06339093  0.00000000       0.023
   0.09508639  0.09508639  0.00000000       0.023
   0.12678186  0.09508639  0.00000000       0.023
   0.12678186  0.12678186  0.00000000       0.006
   0.03169546  0.03169546  0.03169546       0.016
   0.06339093  0.03169546  0.03169546       0.047
   0.09508639  0.03169546  0.03169546       0.047
   0.12678186  0.03169546  0.03169546       0.023
   0.06339093  0.06339093  0.03169546       0.047
   0.09508639  0.06339093  0.03169546       0.094
   0.12678186  0.06339093  0.03169546       0.047
   0.09508639  0.09508639  0.03169546       0.047
   0.12678186  0.09508639  0.03169546       0.047
   0.12678186  0.12678186  0.03169546       0.012
   0.06339093  0.06339093  0.06339093       0.016
   0.09508639  0.06339093  0.06339093       0.047
   0.12678186  0.06339093  0.06339093       0.023
   0.09508639  0.09508639  0.06339093       0.047
   0.12678186  0.09508639  0.06339093       0.047
   0.12678186  0.12678186  0.06339093       0.012
   0.09508639  0.09508639  0.09508639       0.016
   0.12678186  0.09508639  0.09508639       0.023
   0.12678186  0.12678186  0.09508639       0.012
   0.12678186  0.12678186  0.12678186       0.002

 k-points in reciprocal lattice and weights: Automatic kpoint scheme                 
   0.00000000  0.00000000  0.00000000       0.002
   0.12500000  0.00000000  0.00000000       0.012
   0.25000000  0.00000000  0.00000000       0.012
   0.37500000  0.00000000  0.00000000       0.012
   0.50000000  0.00000000  0.00000000       0.006
   0.12500000  0.12500000  0.00000000       0.023
   0.25000000  0.12500000  0.00000000       0.047
   0.37500000  0.12500000  0.00000000       0.047
   0.50000000  0.12500000  0.00000000       0.023
   0.25000000  0.25000000  0.00000000       0.023
   0.37500000  0.25000000  0.00000000       0.047
   0.50000000  0.25000000  0.00000000       0.023
   0.37500000  0.37500000  0.00000000       0.023
   0.50000000  0.37500000  0.00000000       0.023
   0.50000000  0.50000000  0.00000000       0.006
   0.12500000  0.12500000  0.12500000       0.016
   0.25000000  0.12500000  0.12500000       0.047
   0.37500000  0.12500000  0.12500000       0.047
   0.50000000  0.12500000  0.12500000       0.023
   0.25000000  0.25000000  0.12500000       0.047
   0.37500000  0.25000000  0.12500000       0.094
   0.50000000  0.25000000  0.12500000       0.047
   0.37500000  0.37500000  0.12500000       0.047
   0.50000000  0.37500000  0.12500000       0.047
   0.50000000  0.50000000  0.12500000       0.012
   0.25000000  0.25000000  0.25000000       0.016
   0.37500000  0.25000000  0.25000000       0.047
   0.50000000  0.25000000  0.25000000       0.023
   0.37500000  0.37500000  0.25000000       0.047
   0.50000000  0.37500000  0.25000000       0.047
   0.50000000  0.50000000  0.25000000       0.012
   0.37500000  0.37500000  0.37500000       0.016
   0.50000000  0.37500000  0.37500000       0.023
   0.50000000  0.50000000  0.37500000       0.012
   0.50000000  0.50000000  0.50000000       0.002

 position of ions in fractional coordinates (direct lattice) 
   0.00000000  0.00000000  0.00000000
   0.50000000  0.50000000  0.50000000
   0.50000000  0.50000000  0.00000000
   0.50000000  0.00000000  0.50000000
   0.00000000  0.50000000  0.50000000

 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  0.00000000
   1.97189101  1.97189101  1.97189101
   1.97189101  1.97189101  0.00000000
   1.97189101  0.00000000  1.97189101
   0.00000000  1.97189101  1.97189101



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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:    1647
 k-point  2 :   0.1250 0.0000 0.0000  plane waves:    1675
 k-point  3 :   0.2500 0.0000 0.0000  plane waves:    1671
 k-point  4 :   0.3750 0.0000 0.0000  plane waves:    1654
 k-point  5 :   0.5000 0.0000 0.0000  plane waves:    1654
 k-point  6 :   0.1250 0.1250 0.0000  plane waves:    1661
 k-point  7 :   0.2500 0.1250 0.0000  plane waves:    1658
 k-point  8 :   0.3750 0.1250 0.0000  plane waves:    1657
 k-point  9 :   0.5000 0.1250 0.0000  plane waves:    1660
 k-point 10 :   0.2500 0.2500 0.0000  plane waves:    1644
 k-point 11 :   0.3750 0.2500 0.0000  plane waves:    1645
 k-point 12 :   0.5000 0.2500 0.0000  plane waves:    1634
 k-point 13 :   0.3750 0.3750 0.0000  plane waves:    1640
 k-point 14 :   0.5000 0.3750 0.0000  plane waves:    1648
 k-point 15 :   0.5000 0.5000 0.0000  plane waves:    1652
 k-point 16 :   0.1250 0.1250 0.1250  plane waves:    1659
 k-point 17 :   0.2500 0.1250 0.1250  plane waves:    1654
 k-point 18 :   0.3750 0.1250 0.1250  plane waves:    1654
 k-point 19 :   0.5000 0.1250 0.1250  plane waves:    1642
 k-point 20 :   0.2500 0.2500 0.1250  plane waves:    1642
 k-point 21 :   0.3750 0.2500 0.1250  plane waves:    1649
 k-point 22 :   0.5000 0.2500 0.1250  plane waves:    1648
 k-point 23 :   0.3750 0.3750 0.1250  plane waves:    1641
 k-point 24 :   0.5000 0.3750 0.1250  plane waves:    1654
 k-point 25 :   0.5000 0.5000 0.1250  plane waves:    1656
 k-point 26 :   0.2500 0.2500 0.2500  plane waves:    1658
 k-point 27 :   0.3750 0.2500 0.2500  plane waves:    1659
 k-point 28 :   0.5000 0.2500 0.2500  plane waves:    1666
 k-point 29 :   0.3750 0.3750 0.2500  plane waves:    1646
 k-point 30 :   0.5000 0.3750 0.2500  plane waves:    1656
 k-point 31 :   0.5000 0.5000 0.2500  plane waves:    1656
 k-point 32 :   0.3750 0.3750 0.3750  plane waves:    1658
 k-point 33 :   0.5000 0.3750 0.3750  plane waves:    1642
 k-point 34 :   0.5000 0.5000 0.3750  plane waves:    1632
 k-point 35 :   0.5000 0.5000 0.5000  plane waves:    1640

 maximum and minimum number of plane-waves per node :      1675     1632

 maximum number of plane-waves:      1675
 maximum index in each direction: 
   IXMAX=    7   IYMAX=    7   IZMAX=    7
   IXMIN=   -7   IYMIN=   -7   IZMIN=   -7


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


 total amount of memory used by VASP MPI-rank0    58772. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      25779. kBytes
   fftplans  :        365. kBytes
   grid      :       1566. kBytes
   one-center:         77. kBytes
   wavefun   :        985. kBytes

     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 15   NGY = 15   NGZ = 15
  (NGX  = 60   NGY  = 60   NGZ  = 60)
  gives a total of   3375 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron      38.0000000 magnetization 
 keeping initial charge density in first step


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


 Maximum index for augmentation-charges         1041 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.449
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

    FEWALD:  cpu time    0.0007: real time    0.0007


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


    POTLOK:  cpu time    0.0122: real time    0.0140
    SETDIJ:  cpu time    0.0715: real time    0.0719
     EDDAV:  cpu time    0.3066: real time    0.3084
       DOS:  cpu time    0.0017: real time    0.0018
    --------------------------------------------
      LOOP:  cpu time    0.3920: real time    0.3962

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.1257566E+03  (-0.2390542E+04)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91443727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.35383743
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00303518
  eigenvalues    EBANDS =      -214.52782769
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       125.75655070 eV

  energy without entropy =      125.75958589  energy(sigma->0) =      125.75806830


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




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


     EDDAV:  cpu time    0.5433: real time    0.5474
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5436: real time    0.5477

 eigenvalue-minimisations  :  3104
 total energy-change (2. order) :-0.1743712E+03  (-0.1722885E+03)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91443727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.35383743
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -388.90208715
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -48.61467357 eV

  energy without entropy =      -48.61467357  energy(sigma->0) =      -48.61467357


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




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


     EDDAV:  cpu time    0.3382: real time    0.3406
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.3384: real time    0.3409

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) :-0.1894504E+01  (-0.1894504E+01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91443727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.35383743
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -390.79659133
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.50917775 eV

  energy without entropy =      -50.50917775  energy(sigma->0) =      -50.50917775


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




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


     EDDAV:  cpu time    0.9079: real time    0.9136
       DOS:  cpu time    0.0002: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.9081: real time    0.9139

 eigenvalue-minimisations  :  4000
 total energy-change (2. order) :-0.1311286E-01  (-0.1311286E-01)
 number of electron      38.0000000 magnetization 
 augmentation part       38.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91443727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.35383743
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -390.80970418
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.52229061 eV

  energy without entropy =      -50.52229061  energy(sigma->0) =      -50.52229061


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




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


     EDDAV:  cpu time    0.3522: real time    0.3546
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0133: real time    0.0133
    MIXING:  cpu time    0.0033: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    0.3689: real time    0.3716

 eigenvalue-minimisations  :  2368
 total energy-change (2. order) :-0.4045366E-05  (-0.4045366E-05)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0469559 magnetization 

 Broyden mixing:
  rms(total) = 0.30926E+01    rms(broyden)= 0.30925E+01
  rms(prec ) = 0.54420E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91443727
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       155.35383743
  PAW double counting   =      2489.69825390    -2480.47936758
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -390.80970823
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -50.52229465 eV

  energy without entropy =      -50.52229465  energy(sigma->0) =      -50.52229465


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




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


    POTLOK:  cpu time    0.0037: real time    0.0040
    SETDIJ:  cpu time    0.0697: real time    0.0702
     EDDAV:  cpu time    0.3115: real time    0.3134
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0109: real time    0.0110
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3961: real time    0.3990

 eigenvalue-minimisations  :  2272
 total energy-change (2. order) : 0.9844509E+01  (-0.8771316E+01)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1302633 magnetization 

 Broyden mixing:
  rms(total) = 0.16024E+01    rms(broyden)= 0.16021E+01
  rms(prec ) = 0.21050E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   0.8882
  0.8882

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -685.71978130
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       157.61186753
  PAW double counting   =      3123.09640607    -3120.47332342
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -360.82208128
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.67778530 eV

  energy without entropy =      -40.67778530  energy(sigma->0) =      -40.67778530


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




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


    POTLOK:  cpu time    0.0037: real time    0.0041
    SETDIJ:  cpu time    0.0695: real time    0.0699
     EDDAV:  cpu time    0.3258: real time    0.3278
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0107: real time    0.0108
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4100: real time    0.4130

 eigenvalue-minimisations  :  2336
 total energy-change (2. order) : 0.5255452E+00  (-0.9193423E+00)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0163971 magnetization 

 Broyden mixing:
  rms(total) = 0.10412E+01    rms(broyden)= 0.10412E+01
  rms(prec ) = 0.12584E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7560
  0.7129  2.7991

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -675.24037609
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.68048494
  PAW double counting   =      3539.45683709    -3537.95668280
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -368.72163030
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.15224007 eV

  energy without entropy =      -40.15224007  energy(sigma->0) =      -40.15224007


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




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


    POTLOK:  cpu time    0.0036: real time    0.0040
    SETDIJ:  cpu time    0.0672: real time    0.0676
     EDDAV:  cpu time    0.2829: real time    0.2845
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.0102: real time    0.0103
    MIXING:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3642: real time    0.3668

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) :-0.2645648E+00  (-0.7663656E+00)
 number of electron      37.9999985 magnetization 
 augmentation part        7.3082898 magnetization 

 Broyden mixing:
  rms(total) = 0.73051E+00    rms(broyden)= 0.73048E+00
  rms(prec ) = 0.14455E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2139
  2.3274  0.8384  0.4760

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -663.11610599
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.26104012
  PAW double counting   =      4584.29118139    -4587.27025327
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -376.21179419
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.41680485 eV

  energy without entropy =      -40.41680485  energy(sigma->0) =      -40.41680485


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




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


    POTLOK:  cpu time    0.0035: real time    0.0038
    SETDIJ:  cpu time    0.0647: real time    0.0650
     EDDAV:  cpu time    0.2805: real time    0.2823
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0103: real time    0.0103
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.3592: real time    0.3619

 eigenvalue-minimisations  :  2240
 total energy-change (2. order) : 0.4018161E+00  (-0.2370684E+00)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1423640 magnetization 

 Broyden mixing:
  rms(total) = 0.17667E+00    rms(broyden)= 0.17665E+00
  rms(prec ) = 0.31732E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2362
  2.4180  0.9950  0.9950  0.5367

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -667.03702074
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.35265412
  PAW double counting   =      4430.63982710    -4432.95684240
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -372.64273394
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -40.01498877 eV

  energy without entropy =      -40.01498877  energy(sigma->0) =      -40.01498877


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




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


    POTLOK:  cpu time    0.0034: real time    0.0038
    SETDIJ:  cpu time    0.0647: real time    0.0651
     EDDAV:  cpu time    0.4417: real time    0.4442
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0109: real time    0.0109
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5210: real time    0.5244

 eigenvalue-minimisations  :  2752
 total energy-change (2. order) : 0.2078893E-01  (-0.1232053E-01)
 number of electron      37.9999985 magnetization 
 augmentation part        7.1055928 magnetization 

 Broyden mixing:
  rms(total) = 0.39194E-01    rms(broyden)= 0.39169E-01
  rms(prec ) = 0.69285E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3726
  2.6060  1.9572  0.8923  0.8923  0.5152

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.10636925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.44437486
  PAW double counting   =      4409.42015880    -4411.62107873
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.76041261
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99419984 eV

  energy without entropy =      -39.99419984  energy(sigma->0) =      -39.99419984


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




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


    POTLOK:  cpu time    0.0036: real time    0.0040
    SETDIJ:  cpu time    0.0703: real time    0.0707
     EDDAV:  cpu time    0.4772: real time    0.4800
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0112: real time    0.0113
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5627: real time    0.5664

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.6124206E-03  (-0.1118859E-02)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0940466 magnetization 

 Broyden mixing:
  rms(total) = 0.99449E-02    rms(broyden)= 0.99316E-02
  rms(prec ) = 0.11895E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  3.0508  2.2313  1.2162  1.1653  0.8371  0.5128

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.89837592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48311597
  PAW double counting   =      4411.99831607    -4414.17745482
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.02831581
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99358742 eV

  energy without entropy =      -39.99358742  energy(sigma->0) =      -39.99358742


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




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


    POTLOK:  cpu time    0.0037: real time    0.0041
    SETDIJ:  cpu time    0.0699: real time    0.0703
     EDDAV:  cpu time    0.4920: real time    0.4951
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0109: real time    0.0110
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5768: real time    0.5809

 eigenvalue-minimisations  :  2880
 total energy-change (2. order) :-0.9478578E-04  (-0.2952627E-04)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0936407 magnetization 

 Broyden mixing:
  rms(total) = 0.60975E-02    rms(broyden)= 0.60960E-02
  rms(prec ) = 0.11881E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4172
  2.5744  2.4893  1.6091  0.5135  0.8480  0.8480  1.0378

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.98010943
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48714044
  PAW double counting   =      4410.62289396    -4412.76691392
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -369.98582034
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99368221 eV

  energy without entropy =      -39.99368221  energy(sigma->0) =      -39.99368221


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




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


    POTLOK:  cpu time    0.0037: real time    0.0041
    SETDIJ:  cpu time    0.0698: real time    0.0702
     EDDAV:  cpu time    0.4939: real time    0.4968
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0109: real time    0.0110
    MIXING:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.5789: real time    0.5826

 eigenvalue-minimisations  :  2816
 total energy-change (2. order) : 0.3676004E-04  (-0.1552978E-04)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0949316 magnetization 

 Broyden mixing:
  rms(total) = 0.14639E-02    rms(broyden)= 0.14638E-02
  rms(prec ) = 0.31765E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5013
  2.8699  2.4773  1.6542  1.6542  0.5134  1.0635  0.8462  0.9314

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.93387610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48544470
  PAW double counting   =      4407.63389422    -4409.76914358
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.03909176
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99364545 eV

  energy without entropy =      -39.99364545  energy(sigma->0) =      -39.99364545


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




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


    POTLOK:  cpu time    0.0036: real time    0.0040
    SETDIJ:  cpu time    0.0698: real time    0.0701
     EDDAV:  cpu time    0.5748: real time    0.5781
       DOS:  cpu time    0.0002: real time    0.0003
    CHARGE:  cpu time    0.0109: real time    0.0110
    MIXING:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.6595: real time    0.6636

 eigenvalue-minimisations  :  3168
 total energy-change (2. order) : 0.1701634E-05  (-0.2612244E-05)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0953471 magnetization 

 Broyden mixing:
  rms(total) = 0.36915E-03    rms(broyden)= 0.36876E-03
  rms(prec ) = 0.56578E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5249
  2.7195  2.4749  2.4749  1.7294  0.5134  1.0365  1.0365  0.8694  0.8694

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.92835457
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48563102
  PAW double counting   =      4407.38217591    -4409.51938491
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.04283828
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99364374 eV

  energy without entropy =      -39.99364374  energy(sigma->0) =      -39.99364374


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




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


    POTLOK:  cpu time    0.0036: real time    0.0040
    SETDIJ:  cpu time    0.0699: real time    0.0703
     EDDAV:  cpu time    0.4247: real time    0.4272
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.4983: real time    0.5018

 eigenvalue-minimisations  :  2720
 total energy-change (2. order) : 0.1473122E-06  (-0.8396444E-07)
 number of electron      37.9999985 magnetization 
 augmentation part        7.0953471 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       226.73963660
  Ewald energy   TEWEN  =     -2563.81293391
  -Hartree energ DENC   =      -669.91796054
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =       156.48494310
  PAW double counting   =      4407.45619109    -4409.59616077
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -370.04978357
  atomic energy  EATOM  =      3182.70242439
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -39.99364360 eV

  energy without entropy =      -39.99364360  energy(sigma->0) =      -39.99364360


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




 average (electrostatic) potential at core
  the test charge radii are     1.1929  1.0397  0.7215
  (the norm of the test charge is              1.0000)
       1 -35.5961       2 -53.7876       3 -70.4010       4 -70.4010       5 -70.4010



 E-fermi :   3.4511     XC(G=0): -11.0882     alpha+bet :-13.0400


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6455      2.00000
      2     -29.6267      2.00000
      3     -29.6267      2.00000
      4     -29.6267      2.00000
      5     -14.1000      2.00000
      6     -13.1264      2.00000
      7     -13.1264      2.00000
      8     -11.6269      2.00000
      9     -11.6269      2.00000
     10     -11.6269      2.00000
     11       0.4388      2.00000
     12       0.4388      2.00000
     13       0.4388      2.00000
     14       2.1229      2.00000
     15       2.1229      2.00000
     16       2.1229      2.00000
     17       2.8840      2.00000
     18       2.8840      2.00000
     19       2.8840      2.00000
     20       5.0101      0.00000
     21       5.0101      0.00000
     22       5.0101      0.00000
     23       7.3016      0.00000
     24       7.3016      0.00000
     25       8.6090      0.00000
     26       8.6090      0.00000
     27       9.1913      0.00000
     28      11.4741      0.00000
     29      11.4741      0.00000
     30      11.4741      0.00000
     31      18.5169      0.00000
     32      19.8395      0.00000

 k-point     2 :       0.1250    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.6773      2.00000
      2     -29.6264      2.00000
      3     -29.6264      2.00000
      4     -29.6008      2.00000
      5     -14.1044      2.00000
      6     -13.1361      2.00000
      7     -13.1213      2.00000
      8     -11.6209      2.00000
      9     -11.6209      2.00000
     10     -11.5259      2.00000
     11       0.2421      2.00000
     12       0.4318      2.00000
     13       0.4318      2.00000
     14       1.9242      2.00000
     15       1.9242      2.00000
     16       1.9916      2.00000
     17       2.4217      2.00000
     18       2.7878      2.00000
     19       2.7878      2.00000
     20       5.0319      0.00000
     21       5.3462      0.00000
     22       5.3463      0.00000
     23       7.3036      0.00000
     24       7.7547      0.00000
     25       8.8524      0.00000
     26       8.8746      0.00000
     27       9.5587      0.00000
     28      11.4300      0.00000
     29      11.6202      0.00000
     30      11.6202      0.00000
     31      18.3336      0.00000
     32      19.8189      0.00000

 k-point     3 :       0.2500    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7172      2.00000
      2     -29.6255      2.00000
      3     -29.6255      2.00000
      4     -29.5751      2.00000
      5     -14.1604      2.00000
      6     -13.1083      2.00000
      7     -13.0715      2.00000
      8     -11.6062      2.00000
      9     -11.6062      2.00000
     10     -11.3169      2.00000
     11      -0.2499      2.00000
     12       0.4219      2.00000
     13       0.4219      2.00000
     14       1.4957      2.00000
     15       1.4957      2.00000
     16       1.6036      2.00000
     17       1.7033      2.00000
     18       2.6494      2.00000
     19       2.6494      2.00000
     20       5.0855      0.00000
     21       6.0201      0.00000
     22       6.0201      0.00000
     23       7.3074      0.00000
     24       8.5655      0.00000
     25       9.4872      0.00000
     26       9.5114      0.00000
     27      10.5668      0.00000
     28      11.3221      0.00000
     29      11.9743      0.00000
     30      11.9743      0.00000
     31      17.6741      0.00000
     32      19.3942      0.00000

 k-point     4 :       0.3750    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7481      2.00000
      2     -29.6246      2.00000
      3     -29.6246      2.00000
      4     -29.5583      2.00000
      5     -14.2552      2.00000
      6     -13.0950      2.00000
      7     -12.9236      2.00000
      8     -11.5914      2.00000
      9     -11.5914      2.00000
     10     -11.1414      2.00000
     11      -0.7699      2.00000
     12       0.4323      2.00000
     13       0.4323      2.00000
     14       1.0190      2.00000
     15       1.1141      2.00000
     16       1.1141      2.00000
     17       1.4463      2.00000
     18       2.5539      2.00000
     19       2.5539      2.00000
     20       5.1408      0.00000
     21       6.6052      0.00000
     22       6.6052      0.00000
     23       7.3105      0.00000
     24       9.1920      0.00000
     25      10.1576      0.00000
     26      10.1965      0.00000
     27      11.2119      0.00000
     28      12.0067      0.00000
     29      12.3301      0.00000
     30      12.3301      0.00000
     31      16.1553      0.00000
     32      18.3101      0.00000

 k-point     5 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -29.7597      2.00000
      2     -29.6243      2.00000
      3     -29.6243      2.00000
      4     -29.5523      2.00000
      5     -14.2996      2.00000
      6     -13.0896      2.00000
      7     -12.8462      2.00000
      8     -11.5853      2.00000
      9     -11.5853      2.00000
     10     -11.0762      2.00000
     11      -0.9921      2.00000
     12       0.4518      2.00000
     13       0.4518      2.00000
     14       0.8199      2.00000
     15       0.9551      2.00000
     16       0.9551      2.00000
     17       1.3471      2.00000
     18       2.5199      2.00000
     19       2.5199      2.00000
     20       5.1643      0.00000
     21       6.8346      0.00000
     22       6.8346      0.00000
     23       7.3117      0.00000
     24       9.4247      0.00000
     25      10.4327      0.00000
     26      10.5122      0.00000
     27      11.1655      0.00000
     28      12.4777      0.00000
     29      12.4777      0.00000
     30      13.3328      0.00000
     31      14.6267      0.00000
     32      17.9639      0.00000

 k-point     6 :       0.1250    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.6873      2.00000
      2     -29.6354      2.00000
      3     -29.6260      2.00000
      4     -29.5876      2.00000
      5     -14.0927      2.00000
      6     -13.1560      2.00000
      7     -13.1141      2.00000
      8     -11.6146      2.00000
      9     -11.5646      2.00000
     10     -11.4889      2.00000
     11       0.1175      2.00000
     12       0.3511      2.00000
     13       0.4259      2.00000
     14       1.5069      2.00000
     15       1.7663      2.00000
     16       2.1293      2.00000
     17       2.2638      2.00000
     18       2.5356      2.00000
     19       2.6575      2.00000
     20       5.3192      0.00000
     21       5.4040      0.00000
     22       5.5576      0.00000
     23       7.5260      0.00000
     24       8.0035      0.00000
     25       9.1001      0.00000
     26       9.1065      0.00000
     27       9.8418      0.00000
     28      11.5403      0.00000
     29      11.6269      0.00000
     30      11.7717      0.00000
     31      18.2513      0.00000
     32      19.3410      0.00000

 k-point     7 :       0.2500    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.7145      2.00000
      2     -29.6378      2.00000
      3     -29.6252      2.00000
      4     -29.5715      2.00000
      5     -14.1114      2.00000
      6     -13.1420      2.00000
      7     -13.0749      2.00000
      8     -11.5996      2.00000
      9     -11.5375      2.00000
     10     -11.3211      2.00000
     11      -0.3018      2.00000
     12       0.2505      2.00000
     13       0.4184      2.00000
     14       0.9320      2.00000
     15       1.3941      2.00000
     16       1.6650      2.00000
     17       2.1032      2.00000
     18       2.3734      2.00000
     19       2.4713      2.00000
     20       5.3966      0.00000
     21       6.0313      0.00000
     22       6.0904      0.00000
     23       7.6040      0.00000
     24       8.7731      0.00000
     25       9.6751      0.00000
     26       9.7420      0.00000
     27      10.6523      0.00000
     28      11.4842      0.00000
     29      11.9660      0.00000
     30      12.1354      0.00000
     31      17.6717      0.00000
     32      18.9509      0.00000

 k-point     8 :       0.3750    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.7411      2.00000
      2     -29.6349      2.00000
      3     -29.6243      2.00000
      4     -29.5613      2.00000
      5     -14.1802      2.00000
      6     -13.0897      2.00000
      7     -12.9852      2.00000
      8     -11.5844      2.00000
      9     -11.5248      2.00000
     10     -11.1670      2.00000
     11      -0.7862      2.00000
     12       0.1508      2.00000
     13       0.4327      2.00000
     14       0.4721      2.00000
     15       1.0379      2.00000
     16       1.3054      2.00000
     17       1.9873      2.00000
     18       2.2497      2.00000
     19       2.3533      2.00000
     20       5.4419      0.00000
     21       6.6080      0.00000
     22       6.6265      0.00000
     23       7.6170      0.00000
     24       9.4021      0.00000
     25      10.2900      0.00000
     26      10.4454      0.00000
     27      11.3974      0.00000
     28      11.7043      0.00000
     29      12.3372      0.00000
     30      12.6705      0.00000
     31      16.1427      0.00000
     32      18.3717      0.00000

 k-point     9 :       0.5000    0.1250    0.0000
  band No.  band energies     occupation 
      1     -29.7517      2.00000
      2     -29.6334      2.00000
      3     -29.6240      2.00000
      4     -29.5578      2.00000
      5     -14.2170      2.00000
      6     -13.0731      2.00000
      7     -12.9253      2.00000
      8     -11.5781      2.00000
      9     -11.5191      2.00000
     10     -11.1096      2.00000
     11      -1.0011      2.00000
     12       0.0897      2.00000
     13       0.3281      2.00000
     14       0.4563      2.00000
     15       0.8828      2.00000
     16       1.1944      2.00000
     17       1.9307      2.00000
     18       2.2038      2.00000
     19       2.3134      2.00000
     20       5.4609      0.00000
     21       6.8348      0.00000
     22       6.8499      0.00000
     23       7.6178      0.00000
     24       9.6347      0.00000
     25      10.5655      0.00000
     26      10.7590      0.00000
     27      11.3605      0.00000
     28      12.0861      0.00000
     29      12.4921      0.00000
     30      13.7320      0.00000
     31      14.5557      0.00000
     32      18.0204      0.00000

 k-point    10 :       0.2500    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.7129      2.00000
      2     -29.6562      2.00000
      3     -29.6243      2.00000
      4     -29.5691      2.00000
      5     -14.0200      2.00000
      6     -13.2181      2.00000
      7     -13.0331      2.00000
      8     -11.5836      2.00000
      9     -11.4204      2.00000
     10     -11.3044      2.00000
     11      -0.5098      2.00000
     12      -0.0597      2.00000
     13       0.2709      2.00000
     14       0.4158      2.00000
     15       1.1356      2.00000
     16       1.5834      2.00000
     17       1.9159      2.00000
     18       2.1793      2.00000
     19       2.5259      2.00000
     20       5.9795      0.00000
     21       6.1120      0.00000
     22       6.3738      0.00000
     23       7.9043      0.00000
     24       9.4158      0.00000
     25      10.0945      0.00000
     26      10.4043      0.00000
     27      10.9889      0.00000
     28      11.8132      0.00000
     29      12.0140      0.00000
     30      12.4809      0.00000
     31      17.6287      0.00000
     32      17.9158      0.00000

 k-point    11 :       0.3750    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.7228      2.00000
      2     -29.6583      2.00000
      3     -29.6234      2.00000
      4     -29.5713      2.00000
      5     -13.9874      2.00000
      6     -13.1821      2.00000
      7     -13.0175      2.00000
      8     -11.5674      2.00000
      9     -11.3879      2.00000
     10     -11.2193      2.00000
     11      -0.8497      2.00000
     12      -0.4261      2.00000
     13      -0.0886      2.00000
     14       0.4353      2.00000
     15       0.8539      2.00000
     16       1.4453      2.00000
     17       1.8416      2.00000
     18       1.9874      2.00000
     19       2.6129      2.00000
     20       6.0636      0.00000
     21       6.6161      0.00000
     22       6.7675      0.00000
     23       8.0010      0.00000
     24      10.0324      0.00000
     25      10.5997      0.00000
     26      11.1376      0.00000
     27      11.4449      0.00000
     28      11.8555      0.00000
     29      12.3593      0.00000
     30      13.0530      0.00000
     31      16.1730      0.00000
     32      17.8871      0.00000

 k-point    12 :       0.5000    0.2500    0.0000
  band No.  band energies     occupation 
      1     -29.7298      2.00000
      2     -29.6551      2.00000
      3     -29.6231      2.00000
      4     -29.5734      2.00000
      5     -13.9932      2.00000
      6     -13.0914      2.00000
      7     -13.0621      2.00000
      8     -11.5607      2.00000
      9     -11.3829      2.00000
     10     -11.1771      2.00000
     11      -1.0277      2.00000
     12      -0.6223      2.00000
     13      -0.1349      2.00000
     14       0.4681      2.00000
     15       0.7142      2.00000
     16       1.4105      2.00000
     17       1.8150      2.00000
     18       1.9245      2.00000
     19       2.6193      2.00000
     20       6.0764      0.00000
     21       6.8362      0.00000
     22       6.9554      0.00000
     23       8.0217      0.00000
     24      10.2633      0.00000
     25      10.8856      0.00000
     26      11.4685      0.00000
     27      11.5293      0.00000
     28      11.8479      0.00000
     29      12.5309      0.00000
     30      14.3350      0.00000
     31      14.4160      0.00000
     32      18.0156      0.00000

 k-point    13 :       0.3750    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.7041      2.00000
      2     -29.6770      2.00000
      3     -29.6226      2.00000
      4     -29.5863      2.00000
      5     -13.7768      2.00000
      6     -13.2706      2.00000
      7     -13.0567      2.00000
      8     -11.5503      2.00000
      9     -11.2811      2.00000
     10     -11.2429      2.00000
     11      -1.0325      2.00000
     12      -0.8086      2.00000
     13      -0.6071      2.00000
     14       0.4501      2.00000
     15       0.6595      2.00000
     16       1.5521      2.00000
     17       1.7140      2.00000
     18       1.7429      2.00000
     19       2.9352      2.00000
     20       6.5915      0.00000
     21       6.6484      0.00000
     22       7.0235      0.00000
     23       8.1576      0.00000
     24      10.6983      0.00000
     25      10.9153      0.00000
     26      11.3170      0.00000
     27      12.0740      0.00000
     28      12.2999      0.00000
     29      12.4242      0.00000
     30      13.4881      0.00000
     31      16.1540      0.00000
     32      16.4708      0.00000

 k-point    14 :       0.5000    0.3750    0.0000
  band No.  band energies     occupation 
      1     -29.7017      2.00000
      2     -29.6767      2.00000
      3     -29.6223      2.00000
      4     -29.5952      2.00000
      5     -13.6932      2.00000
      6     -13.2353      2.00000
      7     -13.1411      2.00000
      8     -11.5431      2.00000
      9     -11.2676      2.00000
     10     -11.2179      2.00000
     11      -1.1019      2.00000
     12      -1.0938      2.00000
     13      -0.6806      2.00000
     14       0.4820      2.00000
     15       0.5533      2.00000
     16       1.6183      2.00000
     17       1.6188      2.00000
     18       1.7107      2.00000
     19       3.0254      2.00000
     20       6.6233      0.00000
     21       6.8386      0.00000
     22       7.1620      0.00000
     23       8.1948      0.00000
     24      10.9495      0.00000
     25      11.1309      0.00000
     26      11.2154      0.00000
     27      12.3693      0.00000
     28      12.5158      0.00000
     29      12.5774      0.00000
     30      14.3922      0.00000
     31      14.8184      0.00000
     32      16.4285      0.00000

 k-point    15 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1     -29.6856      2.00000
      2     -29.6856      2.00000
      3     -29.6219      2.00000
      4     -29.6087      2.00000
      5     -13.4588      2.00000
      6     -13.2903      2.00000
      7     -13.2903      2.00000
      8     -11.5358      2.00000
      9     -11.2240      2.00000
     10     -11.2240      2.00000
     11      -1.2583      2.00000
     12      -1.2072      2.00000
     13      -0.8425      2.00000
     14       0.4886      2.00000
     15       0.4886      2.00000
     16       1.5059      2.00000
     17       1.7048      2.00000
     18       1.7048      2.00000
     19       3.1481      2.00000
     20       6.8398      0.00000
     21       6.8398      0.00000
     22       7.2781      0.00000
     23       8.2358      0.00000
     24      10.9804      0.00000
     25      11.2393      0.00000
     26      11.3561      0.00000
     27      12.5997      0.00000
     28      12.5997      0.00000
     29      13.2345      0.00000
     30      14.8884      0.00000
     31      15.0055      0.00000
     32      15.0055      0.00000

 k-point    16 :       0.1250    0.1250    0.1250
  band No.  band energies     occupation 
      1     -29.6922      2.00000
      2     -29.6350      2.00000
      3     -29.6350      2.00000
      4     -29.5794      2.00000
      5     -14.0697      2.00000
      6     -13.1415      2.00000
      7     -13.1415      2.00000
      8     -11.5729      2.00000
      9     -11.5729      2.00000
     10     -11.4410      2.00000
     11      -0.0104      2.00000
     12       0.3483      2.00000
     13       0.3483      2.00000
     14       1.4105      2.00000
     15       1.4105      2.00000
     16       1.9754      2.00000
     17       2.2713      2.00000
     18       2.4921      2.00000
     19       2.4921      2.00000
     20       5.5199      0.00000
     21       5.6049      0.00000
     22       5.6049      0.00000
     23       8.0035      0.00000
     24       8.0035      0.00000
     25       9.3209      0.00000
     26       9.3209      0.00000
     27      10.0447      0.00000
     28      11.7449      0.00000
     29      11.7449      0.00000
     30      11.7523      0.00000
     31      18.1702      0.00000
     32      19.3378      0.00000

 k-point    17 :       0.2500    0.1250    0.1250
  band No.  band energies     occupation 
      1     -29.7114      2.00000
      2     -29.6398      2.00000
      3     -29.6341      2.00000
      4     -29.5694      2.00000
      5     -14.0594      2.00000
      6     -13.1322      2.00000
      7     -13.1054      2.00000
      8     -11.5939      2.00000
      9     -11.5093      2.00000
     10     -11.3117      2.00000
     11      -0.3658      2.00000
     12       0.1746      2.00000
     13       0.3442      2.00000
     14       0.9256      2.00000
     15       0.9338      2.00000
     16       1.6641      2.00000
     17       2.2482      2.00000
     18       2.2523      2.00000
     19       2.3801      2.00000
     20       5.6159      0.00000
     21       6.1059      0.00000
     22       6.1158      0.00000
     23       8.0009      0.00000
     24       8.8756      0.00000
     25       9.8502      0.00000
     26       9.9158      0.00000
     27      10.6499      0.00000
     28      11.6981      0.00000
     29      11.9910      0.00000
     30      12.2729      0.00000
     31      17.6311      0.00000
     32      18.7483      0.00000

 k-point    18 :       0.3750    0.1250    0.1250
  band No.  band energies     occupation 
      1     -29.7345      2.00000
      2     -29.6357      2.00000
      3     -29.6332      2.00000
      4     -29.5641      2.00000
      5     -14.1048      2.00000
      6     -13.0677      2.00000
      7     -13.0335      2.00000
      8     -11.6165      2.00000
      9     -11.4585      2.00000
     10     -11.1928      2.00000
     11      -0.8023      2.00000
     12       0.0087      2.00000
     13       0.3528      2.00000
     14       0.4154      2.00000
     15       0.5894      2.00000
     16       1.6615      2.00000
     17       2.0071      2.00000
     18       2.1083      2.00000
     19       2.2864      2.00000
     20       5.6650      0.00000
     21       6.6344      0.00000
     22       6.6445      0.00000
     23       7.9932      0.00000
     24       9.5355      0.00000
     25      10.4317      0.00000
     26      10.5669      0.00000
     27      11.4535      0.00000
     28      11.7401      0.00000
     29      12.1453      0.00000
     30      13.0004      0.00000
     31      16.1400      0.00000
     32      18.3589      0.00000

 k-point    19 :       0.5000    0.1250    0.1250
  band No.  band energies     occupation 
      1     -29.7442      2.00000
      2     -29.6331      2.00000
      3     -29.6329      2.00000
      4     -29.5626      2.00000
      5     -14.1343      2.00000
      6     -13.0516      2.00000
      7     -12.9734      2.00000
      8     -11.6265      2.00000
      9     -11.4377      2.00000
     10     -11.1481      2.00000
     11      -1.0082      2.00000
     12      -0.0524      2.00000
     13       0.2384      2.00000
     14       0.3890      2.00000
     15       0.4357      2.00000
     16       1.7780      2.00000
     17       1.8128      2.00000
     18       2.0334      2.00000
     19       2.2531      2.00000
     20       5.6846      0.00000
     21       6.8507      0.00000
     22       6.8688      0.00000
     23       7.9870      0.00000
     24       9.7751      0.00000
     25      10.7095      0.00000
     26      10.8236      0.00000
     27      11.6320      0.00000
     28      12.0338      0.00000
     29      12.1589      0.00000
     30      14.1142      0.00000
     31      14.4967      0.00000
     32      18.0801      0.00000

 k-point    20 :       0.2500    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.7084      2.00000
      2     -29.6558      2.00000
      3     -29.6350      2.00000
      4     -29.5691      2.00000
      5     -13.9578      2.00000
      6     -13.1856      2.00000
      7     -13.0569      2.00000
      8     -11.5913      2.00000
      9     -11.4590      2.00000
     10     -11.2739      2.00000
     11      -0.5665      2.00000
     12      -0.0568      2.00000
     13       0.2551      2.00000
     14       0.3205      2.00000
     15       0.8113      2.00000
     16       1.2619      2.00000
     17       2.1803      2.00000
     18       2.1868      2.00000
     19       2.5330      2.00000
     20       6.0952      0.00000
     21       6.2011      0.00000
     22       6.4011      0.00000
     23       8.4096      0.00000
     24       9.4115      0.00000
     25      10.2461      0.00000
     26      10.4587      0.00000
     27      10.8395      0.00000
     28      11.9415      0.00000
     29      12.0566      0.00000
     30      12.7292      0.00000
     31      17.4159      0.00000
     32      17.9929      0.00000

 k-point    21 :       0.3750    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.7174      2.00000
      2     -29.6579      2.00000
      3     -29.6333      2.00000
      4     -29.5732      2.00000
      5     -13.9115      2.00000
      6     -13.1518      2.00000
      7     -13.0168      2.00000
      8     -11.6191      2.00000
      9     -11.3892      2.00000
     10     -11.2385      2.00000
     11      -0.8599      2.00000
     12      -0.4097      2.00000
     13      -0.0733      2.00000
     14       0.2515      2.00000
     15       0.5134      2.00000
     16       1.2622      2.00000
     17       1.9985      2.00000
     18       2.1271      2.00000
     19       2.6212      2.00000
     20       6.1845      0.00000
     21       6.6694      0.00000
     22       6.7924      0.00000
     23       8.4900      0.00000
     24      10.0458      0.00000
     25      10.7224      0.00000
     26      11.0174      0.00000
     27      11.3448      0.00000
     28      11.9385      0.00000
     29      12.1771      0.00000
     30      13.4269      0.00000
     31      16.1879      0.00000
     32      17.6380      0.00000

 k-point    22 :       0.5000    0.2500    0.1250
  band No.  band energies     occupation 
      1     -29.7242      2.00000
      2     -29.6547      2.00000
      3     -29.6321      2.00000
      4     -29.5763      2.00000
      5     -13.9114      2.00000
      6     -13.0869      2.00000
      7     -13.0261      2.00000
      8     -11.6357      2.00000
      9     -11.3512      2.00000
     10     -11.2300      2.00000
     11      -1.0301      2.00000
     12      -0.5829      2.00000
     13      -0.1400      2.00000
     14       0.2925      2.00000
     15       0.3461      2.00000
     16       1.3177      2.00000
     17       1.9069      2.00000
     18       2.0994      2.00000
     19       2.6276      2.00000
     20       6.2030      0.00000
     21       6.8814      0.00000
     22       6.9788      0.00000
     23       8.4994      0.00000
     24      10.2849      0.00000
     25      11.0063      0.00000
     26      11.2306      0.00000
     27      11.4854      0.00000
     28      12.0979      0.00000
     29      12.1781      0.00000
     30      14.3935      0.00000
     31      14.7437      0.00000
     32      17.6271      0.00000

 k-point    23 :       0.3750    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.7003      2.00000
      2     -29.6766      2.00000
      3     -29.6321      2.00000
      4     -29.5870      2.00000
      5     -13.6989      2.00000
      6     -13.2245      2.00000
      7     -13.0263      2.00000
      8     -11.6083      2.00000
      9     -11.3458      2.00000
     10     -11.2633      2.00000
     11      -1.0032      2.00000
     12      -0.7503      2.00000
     13      -0.6036      2.00000
     14       0.2256      2.00000
     15       0.3982      2.00000
     16       1.1201      2.00000
     17       1.9793      2.00000
     18       2.0580      2.00000
     19       2.9430      2.00000
     20       6.6670      0.00000
     21       6.7195      0.00000
     22       7.0508      0.00000
     23       8.6640      0.00000
     24      10.6900      0.00000
     25      10.9574      0.00000
     26      11.2744      0.00000
     27      11.7215      0.00000
     28      11.9165      0.00000
     29      12.5195      0.00000
     30      13.8766      0.00000
     31      16.2415      0.00000
     32      16.3962      0.00000

 k-point    24 :       0.5000    0.3750    0.1250
  band No.  band energies     occupation 
      1     -29.6990      2.00000
      2     -29.6763      2.00000
      3     -29.6313      2.00000
      4     -29.5951      2.00000
      5     -13.6124      2.00000
      6     -13.1957      2.00000
      7     -13.0890      2.00000
      8     -11.6056      2.00000
      9     -11.3080      2.00000
     10     -11.2863      2.00000
     11      -1.0977      2.00000
     12      -0.9923      2.00000
     13      -0.6760      2.00000
     14       0.2716      2.00000
     15       0.2811      2.00000
     16       1.1088      2.00000
     17       1.9833      2.00000
     18       2.0311      2.00000
     19       3.0351      2.00000
     20       6.7039      0.00000
     21       6.9032      0.00000
     22       7.1893      0.00000
     23       8.6949      0.00000
     24      10.9316      0.00000
     25      11.0508      0.00000
     26      11.3326      0.00000
     27      11.8220      0.00000
     28      12.0786      0.00000
     29      12.7591      0.00000
     30      14.3955      0.00000
     31      15.2736      0.00000
     32      16.3845      0.00000

 k-point    25 :       0.5000    0.5000    0.1250
  band No.  band energies     occupation 
      1     -29.6852      2.00000
      2     -29.6852      2.00000
      3     -29.6309      2.00000
      4     -29.6063      2.00000
      5     -13.3706      2.00000
      6     -13.2395      2.00000
      7     -13.2395      2.00000
      8     -11.5857      2.00000
      9     -11.2986      2.00000
     10     -11.2986      2.00000
     11      -1.2012      2.00000
     12      -1.1358      2.00000
     13      -0.8400      2.00000
     14       0.2580      2.00000
     15       0.2580      2.00000
     16       1.0511      2.00000
     17       2.0234      2.00000
     18       2.0234      2.00000
     19       3.1609      2.00000
     20       6.9116      0.00000
     21       6.9116      0.00000
     22       7.3067      0.00000
     23       8.7295      0.00000
     24      10.8693      0.00000
     25      11.2394      0.00000
     26      11.4940      0.00000
     27      12.0638      0.00000
     28      12.0638      0.00000
     29      13.1600      0.00000
     30      14.5815      0.00000
     31      15.4914      0.00000
     32      15.4914      0.00000

 k-point    26 :       0.2500    0.2500    0.2500
  band No.  band energies     occupation 
      1     -29.7000      2.00000
      2     -29.6549      2.00000
      3     -29.6549      2.00000
      4     -29.5724      2.00000
      5     -13.8198      2.00000
      6     -13.1005      2.00000
      7     -13.1005      2.00000
      8     -11.5592      2.00000
      9     -11.5592      2.00000
     10     -11.2461      2.00000
     11      -0.7009      2.00000
     12      -0.0510      2.00000
     13      -0.0510      2.00000
     14       0.3712      2.00000
     15       0.3712      2.00000
     16       0.4884      2.00000
     17       2.3381      2.00000
     18       2.3381      2.00000
     19       2.6485      2.00000
     20       6.4211      0.00000
     21       6.4834      0.00000
     22       6.4834      0.00000
     23       9.3958      0.00000
     24       9.3958      0.00000
     25      10.6515      0.00000
     26      10.6515      0.00000
     27      10.7847      0.00000
     28      12.0496      0.00000
     29      12.0496      0.00000
     30      13.3343      0.00000
     31      16.8770      0.00000
     32      18.2601      0.00000

 k-point    27 :       0.3750    0.2500    0.2500
  band No.  band energies     occupation 
      1     -29.7036      2.00000
      2     -29.6586      2.00000
      3     -29.6539      2.00000
      4     -29.5798      2.00000
      5     -13.7175      2.00000
      6     -13.1023      2.00000
      7     -13.0025      2.00000
      8     -11.6725      2.00000
      9     -11.4652      2.00000
     10     -11.2753      2.00000
     11      -0.8883      2.00000
     12      -0.4383      2.00000
     13      -0.0833      2.00000
     14      -0.0598      2.00000
     15       0.0923      2.00000
     16       0.5248      2.00000
     17       2.3321      2.00000
     18       2.4322      2.00000
     19       2.7328      2.00000
     20       6.5203      0.00000
     21       6.8416      0.00000
     22       6.8617      0.00000
     23       9.3704      0.00000
     24      10.1637      0.00000
     25      10.9271      0.00000
     26      10.9886      0.00000
     27      11.1442      0.00000
     28      11.8220      0.00000
     29      12.2711      0.00000
     30      13.9147      0.00000
     31      16.1486      0.00000
     32      17.3234      0.00000

 k-point    28 :       0.5000    0.2500    0.2500
  band No.  band energies     occupation 
      1     -29.7096      2.00000
      2     -29.6540      2.00000
      3     -29.6535      2.00000
      4     -29.5844      2.00000
      5     -13.6923      2.00000
      6     -13.0832      2.00000
      7     -12.9565      2.00000
      8     -11.7249      2.00000
      9     -11.3590      2.00000
     10     -11.3537      2.00000
     11      -1.0402      2.00000
     12      -0.5774      2.00000
     13      -0.2120      2.00000
     14      -0.0920      2.00000
     15       0.0267      2.00000
     16       0.5715      2.00000
     17       2.3262      2.00000
     18       2.4514      2.00000
     19       2.7391      2.00000
     20       6.5459      0.00000
     21       7.0173      0.00000
     22       7.0472      0.00000
     23       9.3555      0.00000
     24      10.4246      0.00000
     25      11.0233      0.00000
     26      11.3631      0.00000
     27      11.3984      0.00000
     28      11.4333      0.00000
     29      12.4946      0.00000
     30      14.3004      0.00000
     31      15.4425      0.00000
     32      17.0883      0.00000

 k-point    29 :       0.3750    0.3750    0.2500
  band No.  band energies     occupation 
      1     -29.6907      2.00000
      2     -29.6756      2.00000
      3     -29.6541      2.00000
      4     -29.5895      2.00000
      5     -13.5003      2.00000
      6     -13.0986      2.00000
      7     -12.9630      2.00000
      8     -11.7028      2.00000
      9     -11.5165      2.00000
     10     -11.3491      2.00000
     11      -0.9668      2.00000
     12      -0.5944      2.00000
     13      -0.5832      2.00000
     14      -0.1458      2.00000
     15       0.0144      2.00000
     16       0.2219      2.00000
     17       2.4708      2.00000
     18       2.5489      2.00000
     19       2.9740      2.00000
     20       6.8917      0.00000
     21       6.9241      0.00000
     22       7.1178      0.00000
     23       9.6918      0.00000
     24      10.6409      0.00000
     25      10.8782      0.00000
     26      11.0318      0.00000
     27      11.2053      0.00000
     28      11.8553      0.00000
     29      12.4806      0.00000
     30      14.0821      0.00000
     31      16.1436      0.00000
     32      16.9467      0.00000

 k-point    30 :       0.5000    0.3750    0.2500
  band No.  band energies     occupation 
      1     -29.6925      2.00000
      2     -29.6753      2.00000
      3     -29.6528      2.00000
      4     -29.5950      2.00000
      5     -13.4016      2.00000
      6     -13.0915      2.00000
      7     -12.9602      2.00000
      8     -11.7339      2.00000
      9     -11.4614      2.00000
     10     -11.4343      2.00000
     11      -1.0943      2.00000
     12      -0.7504      2.00000
     13      -0.6645      2.00000
     14      -0.1200      2.00000
     15      -0.0843      2.00000
     16       0.2182      2.00000
     17       2.5171      2.00000
     18       2.5703      2.00000
     19       3.0635      2.00000
     20       6.9317      0.00000
     21       7.0852      0.00000
     22       7.2567      0.00000
     23       9.7033      0.00000
     24      10.7878      0.00000
     25      10.9425      0.00000
     26      11.0714      0.00000
     27      11.2722      0.00000
     28      11.8101      0.00000
     29      12.7453      0.00000
     30      14.0768      0.00000
     31      16.0431      0.00000
     32      16.6795      0.00000

 k-point    31 :       0.5000    0.5000    0.2500
  band No.  band energies     occupation 
      1     -29.6841      2.00000
      2     -29.6841      2.00000
      3     -29.6525      2.00000
      4     -29.6008      2.00000
      5     -13.1493      2.00000
      6     -13.0988      2.00000
      7     -13.0988      2.00000
      8     -11.7029      2.00000
      9     -11.4962      2.00000
     10     -11.4962      2.00000
     11      -1.1961      2.00000
     12      -0.8392      2.00000
     13      -0.8341      2.00000
     14      -0.0923      2.00000
     15      -0.0923      2.00000
     16       0.1263      2.00000
     17       2.5912      2.00000
     18       2.5912      2.00000
     19       3.1919      2.00000
     20       7.1079      0.00000
     21       7.1079      0.00000
     22       7.3764      0.00000
     23       9.7053      0.00000
     24      10.6750      0.00000
     25      11.1378      0.00000
     26      11.1378      0.00000
     27      11.2396      0.00000
     28      11.8927      0.00000
     29      12.9845      0.00000
     30      13.9517      0.00000
     31      16.2996      0.00000
     32      16.2996      0.00000

 k-point    32 :       0.3750    0.3750    0.3750
  band No.  band energies     occupation 
      1     -29.6815      2.00000
      2     -29.6745      2.00000
      3     -29.6745      2.00000
      4     -29.5932      2.00000
      5     -13.2685      2.00000
      6     -12.9395      2.00000
      7     -12.9395      2.00000
      8     -11.7200      2.00000
      9     -11.7200      2.00000
     10     -11.4906      2.00000
     11      -1.0069      2.00000
     12      -0.5824      2.00000
     13      -0.5824      2.00000
     14      -0.4649      2.00000
     15      -0.2492      2.00000
     16      -0.2492      2.00000
     17       2.8464      2.00000
     18       2.8464      2.00000
     19       3.0568      2.00000
     20       7.1639      0.00000
     21       7.1948      0.00000
     22       7.1948      0.00000
     23      10.4536      0.00000
     24      10.4536      0.00000
     25      10.5880      0.00000
     26      10.9202      0.00000
     27      10.9202      0.00000
     28      12.3635      0.00000
     29      12.3635      0.00000
     30      13.7783      0.00000
     31      16.5525      0.00000
     32      17.5245      0.00000

 k-point    33 :       0.5000    0.3750    0.3750
  band No.  band energies     occupation 
      1     -29.6858      2.00000
      2     -29.6743      2.00000
      3     -29.6741      2.00000
      4     -29.5951      2.00000
      5     -13.1355      2.00000
      6     -12.9709      2.00000
      7     -12.8558      2.00000
      8     -11.8218      2.00000
      9     -11.6530      2.00000
     10     -11.6142      2.00000
     11      -1.1431      2.00000
     12      -0.6905      2.00000
     13      -0.5751      2.00000
     14      -0.5441      2.00000
     15      -0.3424      2.00000
     16      -0.2288      2.00000
     17       2.9089      2.00000
     18       2.9807      2.00000
     19       3.1270      2.00000
     20       7.2128      0.00000
     21       7.3123      0.00000
     22       7.3354      0.00000
     23      10.3077      0.00000
     24      10.4167      0.00000
     25      10.5762      0.00000
     26      10.8708      0.00000
     27      11.0943      0.00000
     28      12.3071      0.00000
     29      12.6855      0.00000
     30      13.6089      0.00000
     31      16.6974      0.00000
     32      17.1407      0.00000

 k-point    34 :       0.5000    0.5000    0.3750
  band No.  band energies     occupation 
      1     -29.6830      2.00000
      2     -29.6830      2.00000
      3     -29.6738      2.00000
      4     -29.5951      2.00000
      5     -12.9146      2.00000
      6     -12.9146      2.00000
      7     -12.9144      2.00000
      8     -11.8159      2.00000
      9     -11.7365      2.00000
     10     -11.7365      2.00000
     11      -1.2451      2.00000
     12      -0.8281      2.00000
     13      -0.6122      2.00000
     14      -0.5406      2.00000
     15      -0.3330      2.00000
     16      -0.3330      2.00000
     17       3.0573      2.00000
     18       3.0573      2.00000
     19       3.2234      2.00000
     20       7.3524      0.00000
     21       7.3524      0.00000
     22       7.4473      0.00000
     23      10.1078      0.00000
     24      10.3782      0.00000
     25      10.3782      0.00000
     26      10.9451      0.00000
     27      11.2399      0.00000
     28      12.4408      0.00000
     29      12.8147      0.00000
     30      13.4165      0.00000
     31      16.9806      0.00000
     32      16.9806      0.00000

 k-point    35 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1     -29.6826      2.00000
      2     -29.6826      2.00000
      3     -29.6826      2.00000
      4     -29.5928      2.00000
      5     -12.8126      2.00000
      6     -12.8126      2.00000
      7     -12.8126      2.00000
      8     -11.8615      2.00000
      9     -11.8615      2.00000
     10     -11.8615      2.00000
     11      -1.3341      2.00000
     12      -0.8257      2.00000
     13      -0.8257      2.00000
     14      -0.4161      2.00000
     15      -0.4161      2.00000
     16      -0.4161      2.00000
     17       3.2367      2.00000
     18       3.2367      2.00000
     19       3.2367      2.00000
     20       7.4771      0.00000
     21       7.4771      0.00000
     22       7.4771      0.00000
     23      10.0731      0.00000
     24      10.0731      0.00000
     25      10.0731      0.00000
     26      11.2399      0.00000
     27      11.2399      0.00000
     28      12.7459      0.00000
     29      12.7459      0.00000
     30      13.2164      0.00000
     31      17.2775      0.00000
     32      17.2775      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
-11.592  -2.529  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -2.529  -1.939  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000 -14.820  -0.000  -0.000 -14.542  -0.000  -0.000
  0.000   0.000  -0.000 -14.820  -0.000  -0.000 -14.542  -0.000
 -0.000  -0.000  -0.000  -0.000 -14.820  -0.000  -0.000 -14.542
 -0.000  -0.000 -14.542  -0.000  -0.000 -14.267  -0.000  -0.000
  0.000   0.000  -0.000 -14.542  -0.000  -0.000 -14.267  -0.000
 -0.000  -0.000  -0.000  -0.000 -14.542  -0.000  -0.000 -14.267
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000  -0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
 -0.000  -0.000   0.000  -0.000   0.000   0.000  -0.000   0.000
 -0.000  -0.000   0.000   0.000  -0.000   0.000   0.000  -0.000
 total augmentation occupancy for first ion, spin component:           1
  1.998  -0.017   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000   0.000   0.000   0.000  -0.000   0.000
 -0.017   0.372   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -0.000
  0.000   0.000   8.151   0.000   0.000  -6.587   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000   8.151  -0.000  -0.000  -6.587  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -0.000  -0.000   8.151   0.000   0.000  -6.587   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000  -6.587  -0.000   0.000   7.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -6.587   0.000   0.000   7.063  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000  -0.000  -6.587   0.000   0.000   7.063   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.518   0.000  -0.000   0.000   0.000  -2.494  -0.000  -0.000
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.518   0.000   0.000   0.000   0.000  -2.494  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   2.844   0.000   0.000   0.000   0.000  -1.562
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   4.518   0.000   0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   2.844   0.000  -0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -2.494   0.000  -0.000  -0.000   0.000   1.379   0.000   0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -2.494   0.000   0.000  -0.000   0.000   1.379  -0.000
  0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -1.562   0.000  -0.000   0.000  -0.000   0.859
 -0.000  -0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000   0.000  -2.494   0.000  -0.000   0.000  -0.000
  0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.000  -1.562   0.000   0.000  -0.000


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


    CHARGE:  cpu time    0.0111: real time    0.0112
    FORLOC:  cpu time    0.0002: real time    0.0002
    FORNL :  cpu time    0.0210: real time    0.0211
    STRESS:  cpu time    0.2606: real time    0.2626
    FORCOR:  cpu time    0.0034: real time    0.0035
    FORHAR:  cpu time    0.0009: real time    0.0009
    MIXING:  cpu time    0.0002: real time    0.0002
    OFIELD:  cpu time    0.0002: real time    0.0002

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   226.73964   226.73964   226.73964
  Ewald    -854.60503  -854.60503  -854.60503     0.00000    -0.00000    -0.00000
  Hartree   223.30656   223.30656   223.30656    -0.00000    -0.00000    -0.00000
  E(xc)    -175.73175  -175.73175  -175.73175     0.00000    -0.00000    -0.00000
  Local      20.07912    20.07912    20.07912     0.00000    -0.00000    -0.00000
  n-local  -142.27881  -140.02222  -137.63699    -0.36881    -0.33433    -0.21216
  augment    75.90172    75.90172    75.90172    -0.00000     0.00000     0.00000
  Kinetic   614.39847   626.80177   631.67648    -2.37441    -2.95161    -1.58879
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total       0.00315     0.00315     0.00315    -0.00000     0.00000    -0.00000
  in kB       0.08228     0.08228     0.08228    -0.00000     0.00000    -0.00000
  external pressure =        0.08 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :       61.34
      direct lattice vectors                 reciprocal lattice vectors
     3.943782010  0.000000000  0.000000000     0.253563711  0.000000000 -0.000000000
    -0.000000000  3.943782010  0.000000000     0.000000000  0.253563711  0.000000000
     0.000000000  0.000000000  3.943782010     0.000000000 -0.000000000  0.253563711

  length of vectors
     3.943782010  3.943782010  3.943782010     0.253563711  0.253563711  0.253563711


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.320E-14 0.566E-15 -.119E-14   -.782E-14 -.707E-14 -.802E-14   -.454E-25 0.497E-25 0.503E-25   -.141E-13 -.110E-13 -.834E-14
   0.127E-12 0.277E-11 -.589E-13   0.792E-14 -.233E-14 -.501E-14   0.235E-25 0.453E-25 0.315E-25   0.337E-13 0.289E-13 0.451E-13
   0.121E-12 0.187E-11 -.115E-11   0.271E-14 0.121E-14 0.768E-14   -.492E-24 -.606E-24 -.325E-25   0.215E-13 0.201E-13 -.355E-13
   0.116E-12 0.627E-14 -.254E-12   0.299E-14 0.389E-14 0.169E-14   -.421E-24 0.688E-25 -.496E-24   0.185E-13 -.240E-13 0.185E-13
   -.369E-15 0.116E-12 0.119E-12   -.559E-14 0.556E-14 0.164E-14   -.312E-25 -.585E-24 -.435E-24   -.256E-13 0.208E-13 0.205E-13
 -----------------------------------------------------------------------------------------------
   0.360E-12 0.476E-11 -.135E-11   0.215E-15 0.126E-14 -.202E-14   -.966E-24 -.103E-23 -.882E-24   0.341E-13 0.348E-13 0.402E-13


 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000      0.000000
      1.97189      1.97189      1.97189         0.000000      0.000000      0.000000
      1.97189      1.97189      0.00000         0.000000     -0.000000     -0.000000
      1.97189      0.00000      1.97189        -0.000000     -0.000000     -0.000000
      0.00000      1.97189      1.97189        -0.000000     -0.000000     -0.000000
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000000


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -39.99364360 eV

  energy  without entropy=      -39.99364360  energy(sigma->0) =      -39.99364360



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


    POTLOK:  cpu time    0.0723: real time    0.0727


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


     LOOP+:  cpu time    8.0320: real time    8.0936
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0    58772. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      25779. kBytes
   fftplans  :        365. kBytes
   grid      :       1566. kBytes
   one-center:         77. kBytes
   wavefun   :        985. kBytes

  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):        9.662
                            User time (sec):        8.512
                          System time (sec):        1.150
                         Elapsed time (sec):       10.122
  
                   Maximum memory used (kb):      112244.
                   Average memory used (kb):           0.
  
                          Minor page faults:        16840
                          Major page faults:          127
                 Voluntary context switches:          696
